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 23:27:48
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-7
NumberOfAtoms 134
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
0.477813010 0.421374220 0.378110240 2
0.483395850 0.918818980 0.374569440 2
0.985001400 0.169924030 0.375860140 2
0.984774120 0.670139810 0.375348360 2
0.650360760 0.169961190 0.375880120 2
0.650123120 0.670129700 0.375240980 2
0.817584880 0.421602770 0.376220800 2
0.817611950 0.920974140 0.374526490 2
0.157218370 0.421241280 0.378102630 2
0.151919250 0.918850940 0.374674210 2
0.317703580 0.166784470 0.376066320 2
0.317515160 0.661685490 0.379020460 2
0.649893750 0.338038460 0.367800100 3
0.651184460 0.836945430 0.365751990 3
0.985280110 0.337916240 0.367789520 3
0.984202680 0.837046800 0.365794870 3
0.317689520 0.329596290 0.363962720 3
0.317607960 0.829625400 0.367706340 3
0.484768440 0.086596760 0.365803340 3
0.486005410 0.587552570 0.363734470 3
0.150700500 0.086543040 0.365816370 3
0.149101600 0.587650500 0.363780820 3
0.817613200 0.088195440 0.365752980 3
0.817500640 0.587825870 0.365845030 3
0.650237710 0.330341790 0.323859790 2
0.650904050 0.829348990 0.322467010 2
0.985157400 0.330489960 0.323880810 2
0.984533830 0.829406530 0.322533130 2
0.317687700 0.329649640 0.321947490 2
0.317676990 0.827078930 0.323713130 2
0.484495880 0.080813370 0.322271510 2
0.483331520 0.580277170 0.321676740 2
0.151118430 0.080744030 0.322301410 2
0.152018670 0.580259490 0.321743660 2
0.817595820 0.081210660 0.322273880 2
0.817551490 0.580189460 0.322369580 2
0.817665770 0.411827880 0.309731420 3
0.817742230 0.912989200 0.309449120 3
0.149937380 0.412112240 0.309188430 3
0.152192220 0.912339880 0.309650750 3
0.485514450 0.412151140 0.309205820 3
0.483171850 0.912373350 0.309672280 3
0.650967940 0.164164580 0.308953500 3
0.651473260 0.663085800 0.308683170 3
0.317646140 0.162421110 0.308471020 3
0.317634290 0.663775520 0.307791090 3
0.984448740 0.164161790 0.309083840 3
0.983977300 0.662955330 0.308788840 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
0.160564611 0.593013750 0.410858220 1
0.470298670 0.593901960 0.409201601 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-7
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: 8.80390 8.96502 34.50522 2 1
siesta: 8.90676 19.54850 34.18209 2 2
siesta: 18.14905 3.61525 34.29988 2 3
siesta: 18.14486 14.25768 34.25318 2 4
siesta: 11.98316 3.61604 34.30170 2 5
siesta: 11.97878 14.25746 34.24338 2 6
siesta: 15.06433 8.96989 34.33279 2 7
siesta: 15.06483 19.59435 34.17817 2 8
siesta: 2.89681 8.96219 34.50452 2 9
siesta: 2.79917 19.54918 34.19165 2 10
siesta: 5.85382 3.54845 34.31869 2 11
siesta: 5.85035 14.07781 34.58828 2 12
siesta: 11.97455 7.19200 33.56434 3 13
siesta: 11.99834 17.80658 33.37744 3 14
siesta: 18.15418 7.18940 33.56338 3 15
siesta: 18.13433 17.80874 33.38135 3 16
siesta: 5.85356 7.01238 33.21416 3 17
siesta: 5.85205 17.65084 33.55579 3 18
siesta: 8.93205 1.84240 33.38213 3 19
siesta: 8.95485 12.50058 33.19333 3 20
siesta: 2.77672 1.84126 33.38331 3 21
siesta: 2.74726 12.50266 33.19756 3 22
siesta: 15.06485 1.87642 33.37753 3 23
siesta: 15.06278 12.50639 33.38593 3 24
siesta: 11.98089 7.02825 29.55448 2 25
siesta: 11.99317 17.64496 29.42738 2 26
siesta: 18.15192 7.03140 29.55640 2 27
siesta: 18.14043 17.64619 29.43341 2 28
siesta: 5.85352 7.01352 29.37997 2 29
siesta: 5.85333 17.59667 29.54110 2 30
siesta: 8.92703 1.71936 29.40954 2 31
siesta: 8.90558 12.34579 29.35526 2 32
siesta: 2.78442 1.71788 29.41227 2 33
siesta: 2.80101 12.34541 29.36137 2 34
siesta: 15.06453 1.72781 29.40976 2 35
siesta: 15.06372 12.34392 29.41849 2 36
siesta: 15.06582 8.76192 28.26517 3 37
siesta: 15.06723 19.42447 28.23941 3 38
siesta: 2.76266 8.76797 28.21562 3 39
siesta: 2.80420 19.41065 28.25781 3 40
siesta: 8.94580 8.76880 28.21720 3 41
siesta: 8.90264 19.41136 28.25977 3 42
siesta: 11.99435 3.49271 28.19418 3 43
siesta: 12.00366 14.10760 28.16951 3 44
siesta: 5.85276 3.45562 28.15015 3 45
siesta: 5.85254 14.12227 28.08810 3 46
siesta: 18.13887 3.49265 28.20607 3 47
siesta: 18.13018 14.10482 28.17915 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: 2.95847 12.61677 37.49370 1 133
siesta: 8.66544 12.63567 37.34252 1 134
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 134 1814 2102
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: 1128.000000
Total ionic charge: 1128.000000
* 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: 804 10884 12612
* Maximum dynamic memory allocated = 4 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.47781301 0.42137422 0.37811024 2 1 O
0.48339585 0.91881898 0.37456944 2 2 O
0.98500140 0.16992403 0.37586014 2 3 O
0.98477412 0.67013981 0.37534836 2 4 O
0.65036076 0.16996119 0.37588012 2 5 O
0.65012312 0.67012970 0.37524098 2 6 O
0.81758488 0.42160277 0.37622080 2 7 O
0.81761195 0.92097414 0.37452649 2 8 O
0.15721837 0.42124128 0.37810263 2 9 O
0.15191925 0.91885094 0.37467421 2 10 O
0.31770358 0.16678447 0.37606632 2 11 O
0.31751516 0.66168549 0.37902046 2 12 O
0.64989375 0.33803846 0.36780010 3 13 Zn
0.65118446 0.83694543 0.36575199 3 14 Zn
0.98528011 0.33791624 0.36778952 3 15 Zn
0.98420268 0.83704680 0.36579487 3 16 Zn
0.31768952 0.32959629 0.36396272 3 17 Zn
0.31760796 0.82962540 0.36770634 3 18 Zn
0.48476844 0.08659676 0.36580334 3 19 Zn
0.48600541 0.58755257 0.36373447 3 20 Zn
0.15070050 0.08654304 0.36581637 3 21 Zn
0.14910160 0.58765050 0.36378082 3 22 Zn
0.81761320 0.08819544 0.36575298 3 23 Zn
0.81750064 0.58782587 0.36584503 3 24 Zn
0.65023771 0.33034179 0.32385979 2 25 O
0.65090405 0.82934899 0.32246701 2 26 O
0.98515740 0.33048996 0.32388081 2 27 O
0.98453383 0.82940653 0.32253313 2 28 O
0.31768770 0.32964964 0.32194749 2 29 O
0.31767699 0.82707893 0.32371313 2 30 O
0.48449588 0.08081337 0.32227151 2 31 O
0.48333152 0.58027717 0.32167674 2 32 O
0.15111843 0.08074403 0.32230141 2 33 O
0.15201867 0.58025949 0.32174366 2 34 O
0.81759582 0.08121066 0.32227388 2 35 O
0.81755149 0.58018946 0.32236958 2 36 O
0.81766577 0.41182788 0.30973142 3 37 Zn
0.81774223 0.91298920 0.30944912 3 38 Zn
0.14993738 0.41211224 0.30918843 3 39 Zn
0.15219222 0.91233988 0.30965075 3 40 Zn
0.48551445 0.41215114 0.30920582 3 41 Zn
0.48317185 0.91237335 0.30967228 3 42 Zn
0.65096794 0.16416458 0.30895350 3 43 Zn
0.65147326 0.66308580 0.30868317 3 44 Zn
0.31764614 0.16242111 0.30847102 3 45 Zn
0.31763429 0.66377552 0.30779109 3 46 Zn
0.98444874 0.16416179 0.30908384 3 47 Zn
0.98397730 0.66295533 0.30878884 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
0.16056461 0.59301375 0.41085822 1 133 Al
0.47029867 0.59390196 0.40920160 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 = 174 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12422.850614
siesta: Eions = 140253.829175
siesta: Ena = 12252.222593
siesta: Ekin = 113551.390822
siesta: Enl = -83700.874797
siesta: DEna = -0.003027
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19887.759612
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118176.873137
siesta: Etot = -118038.853196
siesta: FreeEng = -118038.853196
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118176.8731 -118038.8532 -118038.8532 1.8866 -6.0913
timer: Routine,Calls,Time,% = IterSCF 1 721.971 93.76
elaps: Routine,Calls,Wall,% = IterSCF 1 60.481 94.05
Dipole moment in unit cell = -0.0000 0.0000 30.3415 D
Electric field for dipole correction = 0.000000 -0.000000 -0.008386 Ry/Bohr/e
siesta: 2 -118998.4529 -117875.0210 -117875.0281 19.4322 4.1911
Dipole moment in unit cell = -0.0000 0.0000 0.8693 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 3 -118135.5437 -118047.4506 -118047.6172 1.7184 -5.6875
Dipole moment in unit cell = -0.0000 0.0000 2.4556 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000679 Ry/Bohr/e
siesta: 4 -118092.3468 -118052.2195 -118052.2654 1.2422 -3.7750
Dipole moment in unit cell = -0.0000 0.0000 2.6559 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000734 Ry/Bohr/e
siesta: 5 -118110.0656 -118044.6286 -118044.7098 1.0244 -2.6665
Dipole moment in unit cell = -0.0000 0.0000 2.1981 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000608 Ry/Bohr/e
siesta: 6 -118109.0856 -118043.9353 -118043.9824 0.9540 -2.6684
Dipole moment in unit cell = 0.0000 -0.0000 -0.6746 D
Electric field for dipole correction = -0.000000 0.000000 0.000186 Ry/Bohr/e
siesta: 7 -118100.3506 -118042.3742 -118042.4563 0.8448 -3.0434
Dipole moment in unit cell = 0.0000 -0.0000 -2.5623 D
Electric field for dipole correction = -0.000000 0.000000 0.000708 Ry/Bohr/e
siesta: 8 -118102.5982 -118039.1478 -118039.2269 1.0594 -3.0180
Dipole moment in unit cell = 0.0000 -0.0000 -4.9935 D
Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e
siesta: 9 -118103.3276 -118036.8041 -118036.9010 1.3258 -3.2484
Dipole moment in unit cell = 0.0000 -0.0000 -9.3120 D
Electric field for dipole correction = -0.000000 0.000000 0.002574 Ry/Bohr/e
siesta: 10 -118103.1675 -118034.5628 -118034.6268 0.5454 -3.8024
Dipole moment in unit cell = 0.0000 -0.0000 -11.6048 D
Electric field for dipole correction = -0.000000 0.000000 0.003208 Ry/Bohr/e
siesta: 11 -118108.5419 -118032.1580 -118032.2155 0.5067 -3.6942
Dipole moment in unit cell = 0.0000 -0.0000 -12.3609 D
Electric field for dipole correction = -0.000000 0.000000 0.003417 Ry/Bohr/e
siesta: 12 -118110.3429 -118031.4171 -118031.4299 0.6268 -3.9167
Dipole moment in unit cell = 0.0000 -0.0000 -10.7175 D
Electric field for dipole correction = -0.000000 0.000000 0.002962 Ry/Bohr/e
siesta: 13 -118106.6632 -118033.9737 -118033.9846 0.8867 -5.0302
Dipole moment in unit cell = 0.0000 -0.0000 -4.2234 D
Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 14 -118095.9088 -118038.3761 -118038.3761 0.5797 -5.0456
Dipole moment in unit cell = 0.0000 -0.0000 -2.5558 D
Electric field for dipole correction = -0.000000 0.000000 0.000706 Ry/Bohr/e
siesta: 15 -118093.0841 -118040.6531 -118040.6940 0.6453 -5.0946
Dipole moment in unit cell = 0.0000 -0.0000 -1.6584 D
Electric field for dipole correction = -0.000000 0.000000 0.000458 Ry/Bohr/e
siesta: 16 -118093.1778 -118040.5948 -118040.6353 0.6503 -4.9687
Dipole moment in unit cell = 0.0000 -0.0000 -4.4413 D
Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 17 -118093.2682 -118040.7209 -118040.7624 0.6714 -5.2411
Dipole moment in unit cell = 0.0000 -0.0000 -3.8219 D
Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e
siesta: 18 -118087.6016 -118043.8893 -118043.9324 0.6138 -5.3646
Dipole moment in unit cell = 0.0000 -0.0000 -3.7238 D
Electric field for dipole correction = -0.000000 0.000000 0.001029 Ry/Bohr/e
siesta: 19 -118085.1185 -118044.1944 -118044.2350 0.5645 -5.2265
Dipole moment in unit cell = 0.0000 -0.0000 -5.4770 D
Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e
siesta: 20 -118083.8884 -118044.5699 -118044.6079 0.5355 -5.1583
Dipole moment in unit cell = 0.0000 -0.0000 -5.7827 D
Electric field for dipole correction = -0.000000 0.000000 0.001598 Ry/Bohr/e
siesta: 21 -118083.6312 -118044.7848 -118044.8613 0.5238 -5.0925
Dipole moment in unit cell = 0.0000 -0.0000 -6.0769 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 22 -118083.7970 -118044.7749 -118044.8544 0.5334 -5.1538
Dipole moment in unit cell = 0.0000 -0.0000 -7.0214 D
Electric field for dipole correction = -0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 23 -118083.9954 -118045.7965 -118045.8728 0.3939 -5.2096
Dipole moment in unit cell = 0.0000 -0.0000 -7.1107 D
Electric field for dipole correction = -0.000000 0.000000 0.001965 Ry/Bohr/e
siesta: 24 -118083.0841 -118046.8661 -118046.9226 0.4575 -5.1413
Dipole moment in unit cell = 0.0000 -0.0000 -7.6373 D
Electric field for dipole correction = -0.000000 0.000000 0.002111 Ry/Bohr/e
siesta: 25 -118083.3129 -118048.0147 -118048.0755 0.3851 -5.1250
Dipole moment in unit cell = 0.0000 -0.0000 -7.5157 D
Electric field for dipole correction = -0.000000 0.000000 0.002077 Ry/Bohr/e
siesta: 26 -118082.3146 -118050.1055 -118050.1579 0.3969 -5.0313
Dipole moment in unit cell = 0.0000 -0.0000 -7.4788 D
Electric field for dipole correction = -0.000000 0.000000 0.002067 Ry/Bohr/e
siesta: 27 -118082.3114 -118050.1389 -118050.2031 0.3915 -5.0411
Dipole moment in unit cell = 0.0000 -0.0000 -7.4208 D
Electric field for dipole correction = -0.000000 0.000000 0.002051 Ry/Bohr/e
siesta: 28 -118081.9126 -118051.6999 -118051.7644 0.3701 -5.0101
Dipole moment in unit cell = 0.0000 -0.0000 -6.7113 D
Electric field for dipole correction = -0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 29 -118080.8289 -118056.6513 -118056.7168 0.3283 -4.9652
Dipole moment in unit cell = 0.0000 -0.0000 -6.8503 D
Electric field for dipole correction = -0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 30 -118080.9739 -118056.1672 -118056.2198 0.3323 -4.9937
Dipole moment in unit cell = 0.0000 -0.0000 -6.7042 D
Electric field for dipole correction = -0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 31 -118081.0017 -118056.5775 -118056.6321 0.3301 -5.0188
Dipole moment in unit cell = 0.0000 -0.0000 -6.5474 D
Electric field for dipole correction = -0.000000 0.000000 0.001810 Ry/Bohr/e
siesta: 32 -118080.8496 -118059.3290 -118059.3839 0.3133 -4.9648
Dipole moment in unit cell = 0.0000 -0.0000 -6.4821 D
Electric field for dipole correction = -0.000000 0.000000 0.001792 Ry/Bohr/e
siesta: 33 -118080.9798 -118060.2428 -118060.2900 0.3091 -4.9893
Dipole moment in unit cell = 0.0000 -0.0000 -6.0472 D
Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e
siesta: 34 -118080.8048 -118060.7228 -118060.7704 0.3004 -4.9906
Dipole moment in unit cell = 0.0000 -0.0000 -6.2822 D
Electric field for dipole correction = -0.000000 0.000000 0.001736 Ry/Bohr/e
siesta: 35 -118080.9338 -118061.9193 -118061.9717 0.2868 -4.9940
Dipole moment in unit cell = 0.0000 -0.0000 -6.5180 D
Electric field for dipole correction = -0.000000 0.000000 0.001802 Ry/Bohr/e
siesta: 36 -118081.2487 -118063.8756 -118063.9279 0.2687 -5.0046
Dipole moment in unit cell = 0.0000 -0.0000 -7.2167 D
Electric field for dipole correction = -0.000000 0.000000 0.001995 Ry/Bohr/e
siesta: 37 -118081.4643 -118062.7691 -118062.8178 0.2767 -5.0363
Dipole moment in unit cell = 0.0000 -0.0000 -6.8409 D
Electric field for dipole correction = -0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 38 -118081.1544 -118063.6598 -118063.7197 0.2673 -4.9835
Dipole moment in unit cell = 0.0000 -0.0000 -6.6680 D
Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e
siesta: 39 -118080.9514 -118065.3984 -118065.4495 0.2498 -4.9175
Dipole moment in unit cell = 0.0000 -0.0000 -5.9367 D
Electric field for dipole correction = -0.000000 0.000000 0.001641 Ry/Bohr/e
siesta: 40 -118080.4413 -118069.4768 -118069.5272 0.2105 -4.8729
Dipole moment in unit cell = 0.0000 -0.0000 -6.1751 D
Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e
siesta: 41 -118080.4953 -118069.1818 -118069.2761 0.2139 -4.8967
Dipole moment in unit cell = 0.0000 -0.0000 -5.9182 D
Electric field for dipole correction = -0.000000 0.000000 0.001636 Ry/Bohr/e
siesta: 42 -118080.2112 -118076.4105 -118076.4659 0.3667 -4.8036
Dipole moment in unit cell = 0.0000 -0.0000 -5.8939 D
Electric field for dipole correction = -0.000000 0.000000 0.001629 Ry/Bohr/e
siesta: 43 -118080.1994 -118076.5323 -118076.6273 0.1936 -4.8248
Dipole moment in unit cell = 0.0000 -0.0000 -5.7500 D
Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e
siesta: 44 -118080.1599 -118075.8250 -118075.9179 0.3029 -4.8338
Dipole moment in unit cell = 0.0000 -0.0000 -5.7737 D
Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e
siesta: 45 -118080.1743 -118076.1032 -118076.2067 0.2901 -4.8339
Dipole moment in unit cell = 0.0000 -0.0000 -5.6692 D
Electric field for dipole correction = -0.000000 0.000000 0.001567 Ry/Bohr/e
siesta: 46 -118080.1637 -118075.8186 -118075.9230 0.3963 -4.8310
Dipole moment in unit cell = 0.0000 -0.0000 -5.3964 D
Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 47 -118080.1295 -118076.7679 -118076.8750 0.5131 -4.8308
Dipole moment in unit cell = 0.0000 -0.0000 -5.5743 D
Electric field for dipole correction = -0.000000 0.000000 0.001541 Ry/Bohr/e
siesta: 48 -118080.1093 -118077.2286 -118077.3281 0.4514 -4.8261
Dipole moment in unit cell = 0.0000 -0.0000 -5.8650 D
Electric field for dipole correction = -0.000000 0.000000 0.001621 Ry/Bohr/e
siesta: 49 -118080.1742 -118076.6852 -118076.7885 0.1424 -4.8457
Dipole moment in unit cell = 0.0000 -0.0000 -5.7671 D
Electric field for dipole correction = -0.000000 0.000000 0.001594 Ry/Bohr/e
siesta: 50 -118080.1256 -118076.6449 -118076.7201 0.1417 -4.8478
Dipole moment in unit cell = 0.0000 -0.0000 -5.6872 D
Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e
siesta: 51 -118080.0794 -118076.8185 -118076.8975 0.1684 -4.8461
Dipole moment in unit cell = 0.0000 -0.0000 -5.6869 D
Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e
siesta: 52 -118080.0938 -118077.1596 -118077.2499 0.1598 -4.8448
Dipole moment in unit cell = 0.0000 -0.0000 -5.7251 D
Electric field for dipole correction = -0.000000 0.000000 0.001582 Ry/Bohr/e
siesta: 53 -118080.0625 -118076.1993 -118076.2875 0.1498 -4.8385
Dipole moment in unit cell = 0.0000 -0.0000 -5.8380 D
Electric field for dipole correction = -0.000000 0.000000 0.001614 Ry/Bohr/e
siesta: 54 -118080.0869 -118077.5409 -118077.6283 0.1766 -4.8112
Dipole moment in unit cell = 0.0000 -0.0000 -5.6866 D
Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e
siesta: 55 -118080.0358 -118078.7897 -118078.8748 0.2799 -4.8173
Dipole moment in unit cell = 0.0000 -0.0000 -5.4103 D
Electric field for dipole correction = -0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 56 -118080.0311 -118079.5962 -118079.6892 0.2533 -4.8730
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: 57 -118080.0290 -118078.9874 -118079.0787 0.2394 -4.8617
Dipole moment in unit cell = 0.0000 -0.0000 -5.3679 D
Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e
siesta: 58 -118080.0046 -118079.1534 -118079.2439 0.1935 -4.9039
Dipole moment in unit cell = 0.0000 -0.0000 -5.2110 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 59 -118079.9792 -118079.0826 -118079.1752 0.1818 -4.9405
Dipole moment in unit cell = 0.0000 -0.0000 -5.4460 D
Electric field for dipole correction = -0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: 60 -118079.9834 -118079.2140 -118079.3139 0.0962 -4.9190
Dipole moment in unit cell = 0.0000 -0.0000 -5.3745 D
Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e
siesta: 61 -118079.9356 -118079.7514 -118079.8381 0.1623 -4.9217
Dipole moment in unit cell = 0.0000 -0.0000 -5.3859 D
Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 62 -118079.9380 -118079.4831 -118079.5840 0.1585 -4.9231
Dipole moment in unit cell = 0.0000 -0.0000 -5.4590 D
Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 63 -118079.9416 -118079.5376 -118079.6394 0.1563 -4.9149
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: 64 -118079.9496 -118079.5597 -118079.6622 0.1460 -4.9153
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: 65 -118079.9496 -118079.6572 -118079.7582 0.1371 -4.9184
Dipole moment in unit cell = 0.0000 -0.0000 -5.4979 D
Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e
siesta: 66 -118079.9399 -118079.6432 -118079.7419 0.1414 -4.9097
Dipole moment in unit cell = 0.0000 -0.0000 -5.3976 D
Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 67 -118079.9627 -118079.8690 -118079.9686 0.1315 -4.9287
Dipole moment in unit cell = 0.0000 -0.0000 -5.3872 D
Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 68 -118079.9543 -118080.0464 -118080.1444 0.1534 -4.9256
Dipole moment in unit cell = 0.0000 -0.0000 -5.5178 D
Electric field for dipole correction = -0.000000 0.000000 0.001525 Ry/Bohr/e
siesta: 69 -118079.9441 -118079.4018 -118079.5017 0.1398 -4.9073
Dipole moment in unit cell = 0.0000 -0.0000 -5.4912 D
Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e
siesta: 70 -118079.9525 -118079.0587 -118079.1595 0.1204 -4.9154
Dipole moment in unit cell = 0.0000 -0.0000 -5.4364 D
Electric field for dipole correction = -0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 71 -118079.9421 -118079.6037 -118079.7021 0.1596 -4.9201
Dipole moment in unit cell = 0.0000 -0.0000 -5.4257 D
Electric field for dipole correction = -0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 72 -118079.9396 -118079.5026 -118079.6077 0.1669 -4.9179
Dipole moment in unit cell = 0.0000 -0.0000 -5.4515 D
Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 73 -118079.9271 -118079.4646 -118079.5690 0.1672 -4.9100
Dipole moment in unit cell = 0.0000 -0.0000 -5.4753 D
Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 74 -118079.9251 -118079.6650 -118079.7717 0.1496 -4.9059
Dipole moment in unit cell = 0.0000 -0.0000 -5.4845 D
Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 75 -118079.9248 -118079.4812 -118079.5858 0.1479 -4.9032
Dipole moment in unit cell = 0.0000 -0.0000 -5.4630 D
Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 76 -118079.9310 -118079.4000 -118079.5051 0.1383 -4.9097
Dipole moment in unit cell = 0.0000 -0.0000 -5.4659 D
Electric field for dipole correction = -0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 77 -118079.9136 -118079.7293 -118079.8336 0.1546 -4.9016
Dipole moment in unit cell = 0.0000 -0.0000 -5.5622 D
Electric field for dipole correction = -0.000000 0.000000 0.001537 Ry/Bohr/e
siesta: 78 -118079.9046 -118079.3927 -118079.4980 0.1673 -4.8845
Dipole moment in unit cell = 0.0000 -0.0000 -5.4170 D
Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 79 -118079.9203 -118080.3842 -118080.4914 0.1735 -4.9048
Dipole moment in unit cell = 0.0000 -0.0000 -5.4578 D
Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 80 -118079.9153 -118079.8222 -118079.9276 0.1623 -4.9021
Dipole moment in unit cell = 0.0000 -0.0000 -5.4296 D
Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 81 -118079.9103 -118080.2496 -118080.3558 0.1715 -4.8995
Dipole moment in unit cell = 0.0000 -0.0000 -5.3979 D
Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 82 -118079.9115 -118080.6243 -118080.7318 0.1597 -4.9068
Dipole moment in unit cell = 0.0000 -0.0000 -5.3429 D
Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 83 -118079.9323 -118080.4927 -118080.6004 0.1637 -4.9170
Dipole moment in unit cell = 0.0000 -0.0000 -5.4124 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 84 -118079.9205 -118079.7689 -118079.8744 0.1464 -4.9059
Dipole moment in unit cell = 0.0000 -0.0000 -5.3326 D
Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 85 -118079.9220 -118079.2568 -118079.3617 0.1442 -4.9217
Dipole moment in unit cell = 0.0000 -0.0000 -5.4498 D
Electric field for dipole correction = -0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 86 -118079.9195 -118080.1443 -118080.2519 0.1660 -4.9005
Dipole moment in unit cell = 0.0000 -0.0000 -5.1118 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 87 -118079.9011 -118079.4992 -118079.6058 0.1487 -4.9295
Dipole moment in unit cell = 0.0000 -0.0000 -5.1344 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 88 -118079.9206 -118078.9839 -118079.0930 0.1227 -4.9394
Dipole moment in unit cell = 0.0000 -0.0000 -5.1343 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 89 -118079.9175 -118079.3869 -118079.4951 0.1323 -4.9388
Dipole moment in unit cell = 0.0000 -0.0000 -5.2168 D
Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e
siesta: 90 -118079.9045 -118078.7280 -118078.8359 0.1164 -4.9191
Dipole moment in unit cell = 0.0000 -0.0000 -5.1848 D
Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e
siesta: 91 -118079.9040 -118078.9901 -118079.0967 0.1301 -4.9234
Dipole moment in unit cell = 0.0000 -0.0000 -5.1725 D
Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 92 -118079.9019 -118079.0260 -118079.1336 0.1252 -4.9205
Dipole moment in unit cell = 0.0000 -0.0000 -5.1391 D
Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 93 -118079.9052 -118078.7501 -118078.8583 0.1270 -4.9222
Dipole moment in unit cell = 0.0000 -0.0000 -5.1135 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 94 -118079.9115 -118078.9960 -118079.1041 0.1240 -4.9273
Dipole moment in unit cell = 0.0000 -0.0000 -5.1135 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 95 -118079.9077 -118078.9596 -118079.0674 0.1251 -4.9287
Dipole moment in unit cell = 0.0000 -0.0000 -5.1402 D
Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 96 -118079.9083 -118079.1927 -118079.3008 0.1321 -4.9214
Dipole moment in unit cell = 0.0000 -0.0000 -5.2425 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 97 -118079.9074 -118077.4568 -118077.5646 0.1071 -4.9193
Dipole moment in unit cell = 0.0000 -0.0000 -5.1237 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 98 -118079.9027 -118077.7070 -118077.8154 0.1020 -4.9282
Dipole moment in unit cell = 0.0000 -0.0000 -5.1714 D
Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e
siesta: 99 -118079.9019 -118078.4847 -118078.5932 0.1162 -4.9214
Dipole moment in unit cell = 0.0000 -0.0000 -5.1127 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 100 -118079.9142 -118078.0687 -118078.1760 0.1109 -4.9391
Dipole moment in unit cell = 0.0000 -0.0000 -5.0376 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 101 -118079.9051 -118077.8744 -118077.9829 0.1108 -4.9384
Dipole moment in unit cell = 0.0000 -0.0000 -5.0914 D
Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 102 -118079.9141 -118077.7997 -118077.9109 0.1039 -4.9393
Dipole moment in unit cell = 0.0000 -0.0000 -5.0447 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 103 -118079.9159 -118077.4546 -118077.5636 0.1067 -4.9374
Dipole moment in unit cell = 0.0000 -0.0000 -5.0963 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 104 -118079.9094 -118077.9504 -118078.0587 0.1113 -4.9345
Dipole moment in unit cell = 0.0000 -0.0000 -5.1484 D
Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 105 -118079.8933 -118077.0871 -118077.1965 0.1192 -4.9236
Dipole moment in unit cell = 0.0000 -0.0000 -5.1197 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 106 -118079.9114 -118077.8763 -118077.9861 0.1077 -4.9267
Dipole moment in unit cell = 0.0000 -0.0000 -5.0983 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 107 -118079.9078 -118077.7292 -118077.8383 0.0990 -4.9349
Dipole moment in unit cell = 0.0000 -0.0000 -5.0818 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 108 -118079.9084 -118077.8404 -118077.9491 0.0988 -4.9366
Dipole moment in unit cell = 0.0000 -0.0000 -5.1332 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 109 -118079.9135 -118077.6755 -118077.7843 0.0972 -4.9327
Dipole moment in unit cell = 0.0000 -0.0000 -5.1123 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 110 -118079.9085 -118078.0821 -118078.1910 0.1081 -4.9330
Dipole moment in unit cell = 0.0000 -0.0000 -5.0671 D
Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 111 -118079.9188 -118077.5011 -118077.6094 0.0969 -4.9444
Dipole moment in unit cell = 0.0000 -0.0000 -5.0404 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: 112 -118079.9106 -118077.2571 -118077.3664 0.0869 -4.9403
Dipole moment in unit cell = 0.0000 -0.0000 -5.0957 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 113 -118079.9082 -118077.3404 -118077.4509 0.0932 -4.9353
Dipole moment in unit cell = 0.0000 -0.0000 -5.1151 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 114 -118079.9082 -118077.7555 -118077.8649 0.0939 -4.9364
Dipole moment in unit cell = 0.0000 -0.0000 -5.0876 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 115 -118079.9086 -118077.6538 -118077.7636 0.0947 -4.9372
Dipole moment in unit cell = 0.0000 -0.0000 -5.0534 D
Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 116 -118079.9117 -118076.9178 -118077.0276 0.0972 -4.9384
Dipole moment in unit cell = 0.0000 -0.0000 -5.0630 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 117 -118079.9203 -118077.6692 -118077.7786 0.0996 -4.9354
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: 118 -118079.9056 -118078.1239 -118078.2335 0.1042 -4.9415
Dipole moment in unit cell = 0.0000 -0.0000 -5.1638 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 119 -118079.9011 -118076.8800 -118076.9910 0.1079 -4.9272
Dipole moment in unit cell = 0.0000 -0.0000 -5.0373 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 120 -118079.9137 -118077.5709 -118077.6825 0.0927 -4.9446
Dipole moment in unit cell = 0.0000 -0.0000 -5.1022 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 121 -118079.9202 -118077.7489 -118077.8583 0.0827 -4.9333
Dipole moment in unit cell = 0.0000 -0.0000 -5.1048 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 122 -118079.9204 -118078.1374 -118078.2460 0.0920 -4.9307
Dipole moment in unit cell = 0.0000 -0.0000 -5.0923 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 123 -118079.9257 -118077.6709 -118077.7793 0.0837 -4.9357
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: 124 -118079.9237 -118077.6947 -118077.8035 0.0787 -4.9348
Dipole moment in unit cell = 0.0000 -0.0000 -5.1326 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 125 -118079.9121 -118077.5844 -118077.6935 0.0862 -4.9253
Dipole moment in unit cell = 0.0000 -0.0000 -5.1359 D
Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 126 -118079.9130 -118077.8122 -118077.9204 0.0880 -4.9258
Dipole moment in unit cell = 0.0000 -0.0000 -5.1233 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 127 -118079.9154 -118077.8203 -118077.9288 0.0877 -4.9281
Dipole moment in unit cell = 0.0000 -0.0000 -5.1296 D
Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 128 -118079.9124 -118077.6459 -118077.7544 0.0853 -4.9281
Dipole moment in unit cell = 0.0000 -0.0000 -5.1492 D
Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 129 -118079.9122 -118077.7195 -118077.8280 0.0863 -4.9255
Dipole moment in unit cell = 0.0000 -0.0000 -5.1613 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 130 -118079.9158 -118077.0297 -118077.1380 0.0842 -4.9245
Dipole moment in unit cell = 0.0000 -0.0000 -5.0759 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 131 -118079.9075 -118077.5139 -118077.6224 0.1005 -4.9374
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: 132 -118079.9119 -118077.6789 -118077.7889 0.0896 -4.9182
Dipole moment in unit cell = 0.0000 -0.0000 -5.0915 D
Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 133 -118079.9240 -118078.2086 -118078.3190 0.0979 -4.9316
Dipole moment in unit cell = 0.0000 -0.0000 -5.1269 D
Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: 134 -118079.9116 -118077.5267 -118077.6349 0.0833 -4.9282
Dipole moment in unit cell = 0.0000 -0.0000 -5.2129 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 135 -118079.9021 -118077.7993 -118077.9082 0.1039 -4.9190
Dipole moment in unit cell = 0.0000 -0.0000 -5.1788 D
Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e
siesta: 136 -118079.9046 -118077.5437 -118077.6524 0.0909 -4.9159
Dipole moment in unit cell = 0.0000 -0.0000 -5.1612 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 137 -118079.9125 -118077.9484 -118078.0566 0.0954 -4.9266
Dipole moment in unit cell = 0.0000 -0.0000 -5.1856 D
Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e
siesta: 138 -118079.9070 -118077.6830 -118077.7916 0.0910 -4.9229
Dipole moment in unit cell = 0.0000 -0.0000 -5.1625 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 139 -118079.9162 -118077.5483 -118077.6567 0.0887 -4.9259
Dipole moment in unit cell = 0.0000 -0.0000 -5.1668 D
Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e
siesta: 140 -118079.9103 -118077.8985 -118078.0071 0.0895 -4.9248
Dipole moment in unit cell = 0.0000 -0.0000 -5.1202 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 141 -118079.9093 -118078.0465 -118078.1552 0.0980 -4.9297
Dipole moment in unit cell = 0.0000 -0.0000 -5.1091 D
Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 142 -118079.9112 -118077.9678 -118078.0762 0.0926 -4.9336
Dipole moment in unit cell = 0.0000 -0.0000 -5.1052 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 143 -118079.9120 -118077.4022 -118077.5103 0.0822 -4.9271
Dipole moment in unit cell = 0.0000 -0.0000 -5.1191 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 144 -118079.9191 -118078.2337 -118078.3448 0.0915 -4.9291
Dipole moment in unit cell = 0.0000 -0.0000 -5.0450 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 145 -118079.9054 -118077.4393 -118077.5479 0.0945 -4.9347
Dipole moment in unit cell = 0.0000 -0.0000 -5.2199 D
Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 146 -118079.8916 -118077.5028 -118077.6122 0.1016 -4.9088
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: 147 -118079.8879 -118076.9559 -118077.0653 0.0945 -4.8974
Dipole moment in unit cell = 0.0000 -0.0000 -5.1026 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 148 -118079.9049 -118077.5234 -118077.6328 0.1052 -4.9295
Dipole moment in unit cell = 0.0000 -0.0000 -5.2622 D
Electric field for dipole correction = -0.000000 0.000000 0.001454 Ry/Bohr/e
siesta: 149 -118079.8851 -118077.5234 -118077.6337 0.0866 -4.9034
Dipole moment in unit cell = 0.0000 -0.0000 -5.2294 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 150 -118079.8876 -118077.6713 -118077.7809 0.0947 -4.9073
Dipole moment in unit cell = 0.0000 -0.0000 -5.1841 D
Electric field for dipole correction = -0.000000 0.000000 0.001433 Ry/Bohr/e
siesta: 151 -118079.8882 -118077.5589 -118077.6683 0.0919 -4.9122
Dipole moment in unit cell = 0.0000 -0.0000 -5.2368 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 152 -118079.8961 -118077.5493 -118077.6585 0.1109 -4.9067
Dipole moment in unit cell = 0.0000 -0.0000 -5.2565 D
Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 153 -118079.8847 -118077.6329 -118077.7427 0.0874 -4.8973
Dipole moment in unit cell = 0.0000 -0.0000 -5.2407 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 154 -118079.8917 -118077.9834 -118078.0942 0.1117 -4.9050
Dipole moment in unit cell = 0.0000 -0.0000 -5.2402 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 155 -118079.8792 -118076.8658 -118076.9747 0.0900 -4.8974
Dipole moment in unit cell = 0.0000 -0.0000 -5.3298 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 156 -118079.8794 -118077.6708 -118077.7827 0.0893 -4.8898
Dipole moment in unit cell = 0.0000 -0.0000 -5.1486 D
Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 157 -118079.8905 -118077.6118 -118077.7231 0.0835 -4.9180
Dipole moment in unit cell = 0.0000 -0.0000 -5.2624 D
Electric field for dipole correction = -0.000000 0.000000 0.001455 Ry/Bohr/e
siesta: 158 -118079.8863 -118077.0958 -118077.2066 0.0846 -4.8967
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: 159 -118079.8962 -118077.1350 -118077.2446 0.0840 -4.9147
Dipole moment in unit cell = 0.0000 -0.0000 -5.1156 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 160 -118079.8983 -118077.1485 -118077.2585 0.0952 -4.9120
Dipole moment in unit cell = 0.0000 -0.0000 -5.2168 D
Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e
siesta: 161 -118079.8864 -118076.7325 -118076.8432 0.0753 -4.9025
Dipole moment in unit cell = 0.0000 -0.0000 -5.3253 D
Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: 162 -118079.8847 -118076.8001 -118076.9102 0.0744 -4.8863
Dipole moment in unit cell = 0.0000 -0.0000 -5.2472 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 163 -118079.8966 -118077.0949 -118077.2063 0.0878 -4.9026
Dipole moment in unit cell = 0.0000 -0.0000 -5.2145 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 164 -118079.8870 -118076.7920 -118076.9029 0.0984 -4.9076
Dipole moment in unit cell = 0.0000 -0.0000 -5.2664 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 165 -118079.8909 -118077.8691 -118077.9797 0.1083 -4.8986
Dipole moment in unit cell = 0.0000 -0.0000 -5.2291 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 166 -118079.8918 -118077.5691 -118077.6792 0.0875 -4.9036
Dipole moment in unit cell = 0.0000 -0.0000 -5.2594 D
Electric field for dipole correction = -0.000000 0.000000 0.001454 Ry/Bohr/e
siesta: 167 -118079.8881 -118077.6202 -118077.7298 0.0935 -4.9001
Dipole moment in unit cell = 0.0000 -0.0000 -5.2989 D
Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e
siesta: 168 -118079.8872 -118077.5342 -118077.6438 0.0905 -4.8931
Dipole moment in unit cell = 0.0000 -0.0000 -5.2258 D
Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e
siesta: 169 -118079.8901 -118077.7976 -118077.9074 0.0811 -4.9067
Dipole moment in unit cell = 0.0000 -0.0000 -5.2846 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 170 -118079.8825 -118077.3832 -118077.4938 0.0791 -4.8860
Dipole moment in unit cell = 0.0000 -0.0000 -5.1530 D
Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 171 -118079.9000 -118077.4027 -118077.5132 0.0868 -4.9098
Dipole moment in unit cell = 0.0000 -0.0000 -5.3080 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 172 -118079.8938 -118078.1483 -118078.2586 0.0989 -4.8925
Dipole moment in unit cell = 0.0000 -0.0000 -5.1915 D
Electric field for dipole correction = -0.000000 0.000000 0.001435 Ry/Bohr/e
siesta: 173 -118079.8925 -118077.9655 -118078.0765 0.1048 -4.9105
Dipole moment in unit cell = 0.0000 -0.0000 -5.2694 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 174 -118079.8881 -118077.6178 -118077.7276 0.0903 -4.8988
Dipole moment in unit cell = 0.0000 -0.0000 -5.2662 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 175 -118079.8802 -118077.6984 -118077.8082 0.0826 -4.8879
Dipole moment in unit cell = 0.0000 -0.0000 -5.2503 D
Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e
siesta: 176 -118079.8838 -118077.2270 -118077.3357 0.0822 -4.8971
Dipole moment in unit cell = 0.0000 -0.0000 -5.2866 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 177 -118079.8777 -118077.2188 -118077.3284 0.0763 -4.8877
Dipole moment in unit cell = 0.0000 -0.0000 -5.3304 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 178 -118079.8788 -118078.4976 -118078.6086 0.0999 -4.8811
Dipole moment in unit cell = 0.0000 -0.0000 -5.1286 D
Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 179 -118079.8913 -118077.7635 -118077.8723 0.0810 -4.9134
Dipole moment in unit cell = 0.0000 -0.0000 -5.2564 D
Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 180 -118079.8860 -118076.9032 -118077.0125 0.0934 -4.8833
Dipole moment in unit cell = 0.0000 -0.0000 -5.2157 D
Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e
siesta: 181 -118079.8927 -118077.8950 -118078.0038 0.0959 -4.9084
Dipole moment in unit cell = 0.0000 -0.0000 -5.3943 D
Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 182 -118079.8772 -118077.8699 -118077.9782 0.0863 -4.8751
Dipole moment in unit cell = 0.0000 -0.0000 -5.3221 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 183 -118079.8844 -118078.2567 -118078.3663 0.0815 -4.8798
Dipole moment in unit cell = 0.0000 -0.0000 -5.1981 D
Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e
siesta: 184 -118079.8871 -118077.9220 -118078.0314 0.0814 -4.8948
Dipole moment in unit cell = 0.0000 -0.0000 -5.2740 D
Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 185 -118079.8859 -118078.0471 -118078.1571 0.0823 -4.8851
Dipole moment in unit cell = 0.0000 -0.0000 -5.2755 D
Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 186 -118079.8896 -118078.0039 -118078.1150 0.0876 -4.8940
Dipole moment in unit cell = 0.0000 -0.0000 -5.3140 D
Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e
siesta: 187 -118079.8807 -118078.7574 -118078.8673 0.0725 -4.8692
Dipole moment in unit cell = 0.0000 -0.0000 -5.2758 D
Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 188 -118079.8861 -118079.3354 -118079.4435 0.0992 -4.8718
Dipole moment in unit cell = 0.0000 -0.0000 -5.2408 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 189 -118079.8874 -118077.7463 -118077.8540 0.0632 -4.8897
Dipole moment in unit cell = 0.0000 -0.0000 -5.3585 D
Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e
siesta: 190 -118079.8821 -118078.0387 -118078.1464 0.0741 -4.8703
Dipole moment in unit cell = 0.0000 -0.0000 -5.3283 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 191 -118079.8744 -118078.3220 -118078.4304 0.0703 -4.8627
Dipole moment in unit cell = 0.0000 -0.0000 -5.3300 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 192 -118079.8748 -118077.9939 -118078.1012 0.0641 -4.8533
Dipole moment in unit cell = 0.0000 -0.0000 -5.3571 D
Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e
siesta: 193 -118079.8733 -118078.1676 -118078.2749 0.0660 -4.8538
Dipole moment in unit cell = 0.0000 -0.0000 -5.2866 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 194 -118079.8742 -118077.3847 -118077.4920 0.0706 -4.8613
Dipole moment in unit cell = 0.0000 -0.0000 -5.3082 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 195 -118079.8765 -118078.3403 -118078.4483 0.0695 -4.8601
Dipole moment in unit cell = 0.0000 -0.0000 -5.3180 D
Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 196 -118079.8755 -118078.2177 -118078.3249 0.0569 -4.8538
Dipole moment in unit cell = 0.0000 -0.0000 -5.3186 D
Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 197 -118079.8748 -118078.1915 -118078.2996 0.0673 -4.8596
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: 198 -118079.8761 -118078.3907 -118078.4987 0.0618 -4.8532
Dipole moment in unit cell = 0.0000 -0.0000 -5.3408 D
Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 199 -118079.8765 -118078.5725 -118078.6796 0.0708 -4.8492
Dipole moment in unit cell = 0.0000 -0.0000 -5.3297 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 200 -118079.8772 -118078.6002 -118078.7070 0.0709 -4.8508
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: 201 -118079.8798 -118078.6380 -118078.7447 0.0596 -4.8357
Dipole moment in unit cell = 0.0000 -0.0000 -5.3961 D
Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 202 -118079.8799 -118078.9134 -118079.0208 0.0648 -4.8267
Dipole moment in unit cell = 0.0000 -0.0000 -5.3523 D
Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 203 -118079.8779 -118078.8615 -118078.9684 0.0614 -4.8411
Dipole moment in unit cell = 0.0000 -0.0000 -5.3002 D
Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e
siesta: 204 -118079.8839 -118078.7134 -118078.8216 0.0660 -4.8468
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: 205 -118079.8766 -118077.8105 -118077.9173 0.0490 -4.8411
Dipole moment in unit cell = 0.0000 -0.0000 -5.4028 D
Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e
siesta: 206 -118079.8746 -118078.2866 -118078.3942 0.0518 -4.8281
Dipole moment in unit cell = 0.0000 -0.0000 -5.3693 D
Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e
siesta: 207 -118079.8763 -118078.2699 -118078.3778 0.0591 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.3966 D
Electric field for dipole correction = -0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 208 -118079.8748 -118078.2760 -118078.3839 0.0588 -4.8385
Dipole moment in unit cell = 0.0000 -0.0000 -5.4177 D
Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 209 -118079.8801 -118079.0477 -118079.1554 0.0630 -4.8224
Dipole moment in unit cell = 0.0000 -0.0000 -5.3602 D
Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 210 -118079.8824 -118079.0994 -118079.2057 0.0587 -4.8337
Dipole moment in unit cell = 0.0000 -0.0000 -5.3847 D
Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 211 -118079.8828 -118078.9165 -118079.0226 0.0522 -4.8232
Dipole moment in unit cell = 0.0000 -0.0000 -5.3511 D
Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 212 -118079.8810 -118078.8074 -118078.9140 0.0600 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.3552 D
Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 213 -118079.8797 -118078.6211 -118078.7278 0.0524 -4.8359
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: 214 -118079.8815 -118078.9451 -118079.0521 0.0612 -4.8259
Dipole moment in unit cell = 0.0000 -0.0000 -5.4708 D
Electric field for dipole correction = -0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 215 -118079.8790 -118078.8529 -118078.9586 0.0480 -4.8122
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: 216 -118079.8800 -118079.2655 -118079.3731 0.0553 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.4161 D
Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 217 -118079.8804 -118078.7882 -118078.8956 0.0549 -4.8224
Dipole moment in unit cell = 0.0000 -0.0000 -5.4343 D
Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 218 -118079.8757 -118079.0271 -118079.1341 0.0555 -4.8297
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: 219 -118079.8757 -118079.0060 -118079.1125 0.0551 -4.8298
Dipole moment in unit cell = 0.0000 -0.0000 -5.4313 D
Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 220 -118079.8728 -118078.9233 -118079.0299 0.0562 -4.8363
Dipole moment in unit cell = 0.0000 -0.0000 -5.4332 D
Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 221 -118079.8745 -118079.2892 -118079.3965 0.0592 -4.8336
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: 222 -118079.8734 -118079.2253 -118079.3320 0.0628 -4.8302
Dipole moment in unit cell = 0.0000 -0.0000 -5.3513 D
Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 223 -118079.8765 -118079.0735 -118079.1803 0.0540 -4.8386
Dipole moment in unit cell = 0.0000 -0.0000 -5.4647 D
Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 224 -118079.8775 -118079.7649 -118079.8727 0.0689 -4.8214
Dipole moment in unit cell = 0.0000 -0.0000 -5.3628 D
Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 225 -118079.8758 -118078.9176 -118079.0247 0.0571 -4.8447
Dipole moment in unit cell = 0.0000 -0.0000 -5.3539 D
Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 226 -118079.8772 -118079.2925 -118079.3994 0.0603 -4.8448
Dipole moment in unit cell = 0.0000 -0.0000 -5.3840 D
Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 227 -118079.8754 -118079.1329 -118079.2396 0.0540 -4.8412
Dipole moment in unit cell = 0.0000 -0.0000 -5.3919 D
Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e
siesta: 228 -118079.8757 -118079.1624 -118079.2694 0.0492 -4.8338
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: 229 -118079.8752 -118079.1965 -118079.3038 0.0508 -4.8354
Dipole moment in unit cell = 0.0000 -0.0000 -5.3899 D
Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e
siesta: 230 -118079.8756 -118079.1769 -118079.2842 0.0521 -4.8354
Dipole moment in unit cell = 0.0000 -0.0000 -5.3817 D
Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 231 -118079.8751 -118078.7262 -118078.8336 0.0437 -4.8372
Dipole moment in unit cell = 0.0000 -0.0000 -5.3518 D
Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 232 -118079.8763 -118078.9007 -118079.0083 0.0488 -4.8415
Dipole moment in unit cell = 0.0000 -0.0000 -5.3860 D
Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 233 -118079.8762 -118078.9750 -118079.0829 0.0498 -4.8354
Dipole moment in unit cell = 0.0000 -0.0000 -5.2927 D
Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 234 -118079.8790 -118079.1703 -118079.2775 0.0374 -4.8452
Dipole moment in unit cell = 0.0000 -0.0000 -5.3276 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 235 -118079.8801 -118079.4416 -118079.5495 0.0355 -4.8339
Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 236 -118079.8801 -118079.1015 -118079.2095 0.0353 -4.8428
Dipole moment in unit cell = 0.0000 -0.0000 -5.2962 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 237 -118079.8802 -118079.3507 -118079.4586 0.0361 -4.8425
Dipole moment in unit cell = 0.0000 -0.0000 -5.2938 D
Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 238 -118079.8780 -118079.0876 -118079.1954 0.0417 -4.8377
Dipole moment in unit cell = 0.0000 -0.0000 -5.2768 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 239 -118079.8771 -118079.0241 -118079.1329 0.0385 -4.8413
Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 240 -118079.8773 -118079.0471 -118079.1563 0.0395 -4.8405
Dipole moment in unit cell = 0.0000 -0.0000 -5.2668 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 241 -118079.8752 -118078.7653 -118078.8744 0.0251 -4.8391
Dipole moment in unit cell = 0.0000 -0.0000 -5.2673 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 242 -118079.8771 -118078.7848 -118078.8938 0.0232 -4.8393
Dipole moment in unit cell = 0.0000 -0.0000 -5.2952 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 243 -118079.8745 -118078.6116 -118078.7202 0.0254 -4.8399
Dipole moment in unit cell = 0.0000 -0.0000 -5.2220 D
Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 244 -118079.8695 -118078.1810 -118078.2893 0.0277 -4.8508
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: 245 -118079.8707 -118078.2908 -118078.4014 0.0250 -4.8430
Dipole moment in unit cell = 0.0000 -0.0000 -5.3211 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 246 -118079.8698 -118078.2343 -118078.3437 0.0277 -4.8367
Dipole moment in unit cell = 0.0000 -0.0000 -5.3217 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 247 -118079.8700 -118078.2534 -118078.3628 0.0257 -4.8364
Dipole moment in unit cell = 0.0000 -0.0000 -5.3222 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 248 -118079.8699 -118078.2319 -118078.3412 0.0259 -4.8366
Dipole moment in unit cell = 0.0000 -0.0000 -5.3067 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 249 -118079.8713 -118078.4377 -118078.5470 0.0269 -4.8333
Dipole moment in unit cell = 0.0000 -0.0000 -5.2346 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 250 -118079.8692 -118078.4010 -118078.5104 0.0237 -4.8378
Dipole moment in unit cell = 0.0000 -0.0000 -5.2372 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 251 -118079.8674 -118078.5777 -118078.6885 0.0260 -4.8396
Dipole moment in unit cell = 0.0000 -0.0000 -5.1738 D
Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 252 -118079.8634 -118078.9461 -118079.0574 0.0130 -4.8507
Dipole moment in unit cell = 0.0000 -0.0000 -5.1664 D
Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e
siesta: 253 -118079.8631 -118079.1217 -118079.2337 0.0095 -4.8525
Dipole moment in unit cell = 0.0000 -0.0000 -5.1587 D
Electric field for dipole correction = -0.000000 0.000000 0.001426 Ry/Bohr/e
siesta: 254 -118079.8614 -118079.2747 -118079.3863 0.0129 -4.8554
Dipole moment in unit cell = 0.0000 -0.0000 -5.1554 D
Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e
siesta: 255 -118079.8610 -118079.3900 -118079.5018 0.0144 -4.8558
Dipole moment in unit cell = 0.0000 -0.0000 -5.2337 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 256 -118079.8614 -118079.9413 -118080.0533 0.0091 -4.8462
Dipole moment in unit cell = 0.0000 -0.0000 -5.2246 D
Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e
siesta: 257 -118079.8612 -118079.9469 -118080.0581 0.0091 -4.8470
Dipole moment in unit cell = 0.0000 -0.0000 -5.2184 D
Electric field for dipole correction = -0.000000 0.000000 0.001442 Ry/Bohr/e
siesta: 258 -118079.8603 -118080.1374 -118080.2487 0.0139 -4.8468
Dipole moment in unit cell = 0.0000 -0.0000 -5.2203 D
Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 259 -118079.8603 -118080.1207 -118080.2322 0.0134 -4.8470
Dipole moment in unit cell = 0.0000 -0.0000 -5.2317 D
Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 260 -118079.8602 -118080.2329 -118080.3444 0.0145 -4.8439
Dipole moment in unit cell = 0.0000 -0.0000 -5.2298 D
Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 261 -118079.8603 -118080.1791 -118080.2904 0.0133 -4.8452
Dipole moment in unit cell = 0.0000 -0.0000 -5.2340 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 262 -118079.8601 -118080.2047 -118080.3160 0.0136 -4.8457
Dipole moment in unit cell = 0.0000 -0.0000 -5.2304 D
Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 263 -118079.8602 -118080.1898 -118080.3013 0.0133 -4.8457
Dipole moment in unit cell = 0.0000 -0.0000 -5.2476 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 264 -118079.8605 -118080.1723 -118080.2837 0.0148 -4.8450
Dipole moment in unit cell = 0.0000 -0.0000 -5.2418 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 265 -118079.8602 -118080.1187 -118080.2299 0.0168 -4.8445
Dipole moment in unit cell = 0.0000 -0.0000 -5.2447 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 266 -118079.8603 -118080.1952 -118080.3064 0.0123 -4.8447
Dipole moment in unit cell = 0.0000 -0.0000 -5.2478 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 267 -118079.8604 -118080.2268 -118080.3382 0.0117 -4.8438
Dipole moment in unit cell = 0.0000 -0.0000 -5.2467 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 268 -118079.8605 -118080.2146 -118080.3260 0.0114 -4.8440
Dipole moment in unit cell = 0.0000 -0.0000 -5.2426 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 269 -118079.8603 -118080.2244 -118080.3358 0.0110 -4.8438
Dipole moment in unit cell = 0.0000 -0.0000 -5.2348 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 270 -118079.8602 -118080.1925 -118080.3039 0.0093 -4.8443
Dipole moment in unit cell = 0.0000 -0.0000 -5.2261 D
Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e
siesta: 271 -118079.8597 -118080.0464 -118080.1580 0.0067 -4.8452
Dipole moment in unit cell = 0.0000 -0.0000 -5.2750 D
Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 272 -118079.8591 -118079.9996 -118080.1116 0.0050 -4.8389
Dipole moment in unit cell = 0.0000 -0.0000 -5.2873 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 273 -118079.8590 -118080.1163 -118080.2278 0.0044 -4.8342
Dipole moment in unit cell = 0.0000 -0.0000 -5.2968 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 274 -118079.8590 -118080.1177 -118080.2294 0.0037 -4.8325
Dipole moment in unit cell = 0.0000 -0.0000 -5.3045 D
Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 275 -118079.8589 -118079.9982 -118080.1098 0.0029 -4.8322
Dipole moment in unit cell = 0.0000 -0.0000 -5.3030 D
Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 276 -118079.8590 -118079.9810 -118080.0927 0.0029 -4.8322
Dipole moment in unit cell = 0.0000 -0.0000 -5.3001 D
Electric field for dipole correction = -0.000000 0.000000 0.001465 Ry/Bohr/e
siesta: 277 -118079.8590 -118079.9612 -118080.0728 0.0030 -4.8323
Dipole moment in unit cell = 0.0000 -0.0000 -5.2963 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 278 -118079.8588 -118079.9265 -118080.0380 0.0029 -4.8329
Dipole moment in unit cell = 0.0000 -0.0000 -5.2870 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 279 -118079.8588 -118079.8806 -118079.9922 0.0025 -4.8350
Dipole moment in unit cell = 0.0000 -0.0000 -5.2856 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 280 -118079.8587 -118079.8750 -118079.9868 0.0024 -4.8355
Dipole moment in unit cell = 0.0000 -0.0000 -5.2828 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 281 -118079.8586 -118079.8854 -118079.9971 0.0023 -4.8363
Dipole moment in unit cell = 0.0000 -0.0000 -5.2781 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 282 -118079.8586 -118079.8909 -118080.0027 0.0021 -4.8372
Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 283 -118079.8586 -118079.8721 -118079.9839 0.0019 -4.8374
Dipole moment in unit cell = 0.0000 -0.0000 -5.2893 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 284 -118079.8586 -118079.8727 -118079.9845 0.0017 -4.8365
Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 285 -118079.8587 -118079.8984 -118080.0102 0.0013 -4.8356
Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 286 -118079.8587 -118079.8947 -118080.0065 0.0012 -4.8357
Dipole moment in unit cell = 0.0000 -0.0000 -5.2915 D
Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 287 -118079.8586 -118079.8964 -118080.0082 0.0011 -4.8358
Dipole moment in unit cell = 0.0000 -0.0000 -5.2904 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 288 -118079.8586 -118079.9212 -118080.0330 0.0010 -4.8362
Dipole moment in unit cell = 0.0000 -0.0000 -5.2873 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 289 -118079.8586 -118079.9410 -118080.0528 0.0008 -4.8369
Dipole moment in unit cell = 0.0000 -0.0000 -5.2834 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 290 -118079.8586 -118079.9340 -118080.0458 0.0012 -4.8377
Dipole moment in unit cell = 0.0000 -0.0000 -5.2820 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 291 -118079.8586 -118079.9272 -118080.0391 0.0013 -4.8381
Dipole moment in unit cell = 0.0000 -0.0000 -5.2805 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 292 -118079.8586 -118079.9178 -118080.0296 0.0015 -4.8384
Dipole moment in unit cell = 0.0000 -0.0000 -5.2796 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 293 -118079.8586 -118079.9109 -118080.0228 0.0015 -4.8386
Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 294 -118079.8585 -118079.8869 -118079.9988 0.0018 -4.8384
Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 295 -118079.8585 -118079.8865 -118079.9984 0.0018 -4.8384
Dipole moment in unit cell = 0.0000 -0.0000 -5.2798 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 296 -118079.8585 -118079.8910 -118080.0029 0.0018 -4.8383
Dipole moment in unit cell = 0.0000 -0.0000 -5.2805 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 297 -118079.8585 -118079.8913 -118080.0032 0.0018 -4.8382
Dipole moment in unit cell = 0.0000 -0.0000 -5.2778 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 298 -118079.8585 -118079.8901 -118080.0020 0.0017 -4.8387
Dipole moment in unit cell = 0.0000 -0.0000 -5.2779 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 299 -118079.8585 -118079.8895 -118080.0014 0.0017 -4.8387
Dipole moment in unit cell = 0.0000 -0.0000 -5.2787 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: E_KS(eV) = -118079.8830
siesta: E_KS - E_eggbox = -118079.8830
siesta: Atomic forces (eV/Ang):
1 0.082847 1.334112 0.901053
2 -0.063338 -0.287644 0.195152
3 -0.011976 0.005441 0.051028
4 0.998046 -0.381653 1.416265
5 0.002359 0.029464 0.054392
6 -1.032661 -0.391505 1.441224
7 -0.003778 0.161014 0.228068
8 0.000575 -0.166023 0.080212
9 -0.091765 1.277666 0.855654
10 0.072499 -0.283443 0.188276
11 0.009917 0.145517 0.042453
12 0.135686 -0.321160 1.633414
13 0.255551 -0.175418 -0.176466
14 0.041146 0.838233 -0.300303
15 -0.189908 -0.113873 -0.158824
16 -0.042998 0.780467 -0.292209
17 -0.055000 -0.059752 0.307362
18 0.000144 1.206725 -0.590551
19 -0.013604 -0.030869 -0.072660
20 0.466566 -0.953190 -4.913273
21 0.003410 -0.027008 -0.067839
22 -0.366346 -0.964128 -4.041439
23 0.008956 -0.029077 -0.039581
24 0.049907 -0.767943 -0.464159
25 -0.050494 0.070595 0.017741
26 -0.000506 -0.135548 0.097268
27 0.041106 0.063371 0.006497
28 -0.000783 -0.136346 0.092312
29 0.008612 0.091146 0.126018
30 -0.001351 -0.155890 0.139305
31 -0.032288 0.001039 -0.008793
32 -0.050622 0.123670 0.531193
33 0.013871 -0.006059 -0.006925
34 0.072255 0.115733 0.483156
35 0.002046 -0.014721 -0.016874
36 0.000769 0.153513 0.231132
37 0.007701 -0.072314 -0.037104
38 -0.001680 0.058236 -0.019671
39 -0.026847 -0.111312 -0.075082
40 -0.019464 0.069092 -0.025137
41 0.018067 -0.137692 -0.096929
42 0.019011 0.066117 -0.031427
43 0.012929 -0.017768 -0.008990
44 0.060249 0.036940 -0.191113
45 0.019130 -0.034550 -0.020120
46 -0.003547 0.064554 -0.216007
47 -0.006186 -0.007391 -0.015189
48 -0.075209 0.058111 -0.189610
49 -0.001866 -0.017683 0.363032
50 -0.000580 -0.017715 0.183783
51 -0.011378 0.019906 0.152841
52 0.043859 -0.035217 0.295082
53 0.013313 0.017197 0.153164
54 -0.042384 -0.042160 0.295060
55 -0.007537 0.037368 0.442442
56 -0.022621 -0.026512 0.397729
57 0.002084 0.032080 0.383840
58 0.018356 -0.037548 0.337532
59 -0.000938 0.004030 0.299261
60 -0.000042 0.004293 0.159677
61 -0.010420 0.029404 0.118651
62 -0.006834 0.030557 0.088535
63 0.019354 0.028886 0.097534
64 0.055181 0.009690 0.044581
65 -0.000452 0.025633 0.102939
66 -0.041256 0.008441 0.053204
67 -0.001865 -0.057019 -0.034957
68 -0.000646 0.028769 -0.081084
69 -0.004876 -0.061902 -0.050385
70 -0.010658 -0.017287 -0.019312
71 0.010341 -0.057505 -0.059010
72 0.013989 -0.011007 -0.024095
73 0.001202 0.002446 -0.059085
74 -0.000775 0.006937 -0.048006
75 0.000905 0.001365 -0.052411
76 -0.003529 0.011430 -0.035561
77 0.002383 0.000738 -0.057204
78 0.009143 0.009401 -0.044903
79 0.000430 0.006576 -0.006710
80 0.000382 -0.009444 0.002084
81 0.000595 0.006857 -0.014897
82 0.002519 -0.002061 -0.007141
83 0.001646 0.006631 -0.009204
84 -0.001387 -0.004308 -0.000196
85 -0.000787 0.034563 0.104053
86 -0.000707 0.032964 0.101304
87 -0.002223 0.040016 0.109009
88 -0.003694 0.031401 0.094787
89 0.000891 0.032902 0.110805
90 0.001416 0.032378 0.107228
91 -0.000641 -0.018493 -0.089795
92 -0.003166 -0.012501 -0.100842
93 0.000554 -0.019274 -0.095444
94 0.001065 -0.014557 -0.099091
95 -0.000846 -0.021069 -0.097910
96 0.001568 -0.007611 -0.097803
97 0.000249 0.022769 0.151035
98 0.001041 0.021856 0.153937
99 0.000249 0.023311 0.151056
100 0.000747 0.022070 0.153372
101 0.000027 0.022108 0.150752
102 -0.000187 0.021481 0.153849
103 0.002084 -0.016121 0.011262
104 0.002120 -0.019103 0.012281
105 -0.001467 -0.015553 0.010314
106 -0.001433 -0.018420 0.010894
107 -0.000230 -0.014517 0.011459
108 0.000474 -0.017666 0.014418
109 0.000435 -0.171017 -0.167620
110 0.000517 -0.170138 -0.169119
111 -0.000466 -0.170077 -0.167878
112 -0.000530 -0.169519 -0.168684
113 -0.001030 -0.169393 -0.168583
114 -0.000898 -0.170400 -0.168965
115 -0.000905 0.069108 -0.202285
116 -0.001585 0.071134 -0.202773
117 0.000127 0.068746 -0.201077
118 -0.000271 0.069362 -0.203722
119 0.000480 0.066506 -0.203144
120 -0.000011 0.070615 -0.202806
121 -0.000301 0.067139 -0.342563
122 -0.000295 0.066353 -0.339843
123 0.000030 0.068107 -0.337223
124 0.000278 0.067339 -0.336639
125 0.000154 0.066522 -0.350475
126 0.000214 0.065019 -0.351163
127 -0.000058 -0.029912 -0.204644
128 0.000021 -0.030443 -0.206930
129 0.000039 -0.030746 -0.209577
130 -0.000039 -0.030881 -0.209121
131 0.000033 -0.028790 -0.196338
132 -0.000046 -0.028827 -0.195322
133 -0.065396 -0.528962 0.985757
134 -0.108900 -0.491784 1.685634
----------------------------------------
Tot 0.107344 -0.362258 -1.394461
----------------------------------------
Max 4.913273
Res 0.417633 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.913273 constrained
Stress-tensor-Voigt (kbar): -20.41 -19.62 -12.02 -0.04 0.10 0.08
(Free)E + p*V (eV/cell) -118022.5938
Target enthalpy (eV/cell) -118079.9949
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 2.633 1.598 0.005 0.182 0.286 0.211 0.022 0.081 0.038
0.032 0.046 0.039 0.053 0.040
134 2.612 1.532 0.006 0.189 0.282 0.212 0.027 0.093 0.044
0.037 0.047 0.039 0.058 0.045
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.704 1.853 -0.028 1.616 1.760 1.726 -0.072 -0.093 -0.085
0.006 0.005 0.004 0.005 0.008
2 6.760 1.844 -0.027 1.669 1.897 1.650 -0.082 -0.142 -0.076
0.007 0.006 0.003 0.006 0.007
3 6.740 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.739 1.854 -0.034 1.707 1.792 1.655 -0.085 -0.104 -0.077
0.008 0.006 0.004 0.006 0.007
5 6.740 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.737 1.854 -0.034 1.709 1.792 1.650 -0.084 -0.103 -0.076
0.008 0.006 0.004 0.006 0.007
7 6.769 1.844 -0.028 1.662 1.899 1.671 -0.080 -0.146 -0.081
0.006 0.006 0.003 0.006 0.007
8 6.754 1.846 -0.027 1.651 1.899 1.650 -0.079 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.707 1.854 -0.029 1.622 1.765 1.722 -0.073 -0.095 -0.085
0.006 0.005 0.004 0.005 0.007
10 6.760 1.844 -0.027 1.668 1.897 1.650 -0.082 -0.142 -0.076
0.007 0.006 0.003 0.006 0.007
11 6.749 1.852 -0.029 1.677 1.894 1.616 -0.078 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.741 1.863 -0.049 1.758 1.759 1.661 -0.101 -0.091 -0.094
0.009 0.006 0.006 0.006 0.007
25 6.794 1.858 -0.040 1.750 1.747 1.748 -0.100 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
26 6.805 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.750 1.748 1.748 -0.100 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.804 1.858 -0.041 1.753 1.758 1.751 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.823 1.858 -0.044 1.768 1.770 1.755 -0.106 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.795 1.858 -0.039 1.748 1.752 1.747 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.007
31 6.798 1.859 -0.041 1.756 1.754 1.744 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
32 6.823 1.855 -0.042 1.767 1.759 1.767 -0.106 -0.105 -0.105
0.007 0.007 0.005 0.007 0.007
33 6.799 1.859 -0.041 1.756 1.754 1.744 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
34 6.823 1.855 -0.042 1.766 1.760 1.766 -0.106 -0.105 -0.105
0.007 0.008 0.005 0.007 0.007
35 6.799 1.860 -0.041 1.755 1.753 1.747 -0.100 -0.108 -0.099
0.007 0.008 0.006 0.008 0.007
36 6.806 1.857 -0.041 1.750 1.760 1.754 -0.101 -0.108 -0.100
0.007 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.824 1.854 -0.042 1.767 1.761 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.767 1.761 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.041 1.758 1.764 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.041 1.758 1.763 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.762 1.762 1.760 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.764 1.764 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.770 1.766 1.766 -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 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
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 11.154 0.344 0.235 1.962 1.977 1.965 1.979 1.957 0.010
0.007 0.009 0.007 0.010 0.233 0.234 0.224
14 11.141 0.317 0.250 1.958 1.979 1.962 1.975 1.959 0.009
0.007 0.010 0.008 0.010 0.222 0.238 0.238
15 11.154 0.344 0.235 1.962 1.977 1.964 1.979 1.957 0.010
0.007 0.010 0.007 0.010 0.233 0.234 0.225
16 11.142 0.318 0.250 1.958 1.979 1.962 1.975 1.959 0.009
0.007 0.010 0.008 0.010 0.222 0.238 0.238
17 11.153 0.325 0.243 1.965 1.973 1.972 1.979 1.966 0.008
0.008 0.009 0.006 0.007 0.239 0.238 0.215
18 11.160 0.344 0.236 1.956 1.980 1.967 1.977 1.968 0.008
0.007 0.009 0.007 0.009 0.211 0.239 0.241
19 11.130 0.315 0.251 1.949 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.230
20 11.197 0.219 0.372 1.971 1.974 1.929 1.974 1.969 0.011
0.007 0.008 0.008 0.012 0.246 0.264 0.232
21 11.130 0.315 0.251 1.949 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.230
22 11.180 0.215 0.364 1.971 1.975 1.933 1.975 1.970 0.011
0.007 0.008 0.008 0.011 0.245 0.256 0.232
23 11.129 0.316 0.252 1.950 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.231
24 11.141 0.322 0.242 1.967 1.978 1.966 1.979 1.962 0.008
0.007 0.009 0.006 0.009 0.227 0.238 0.222
37 11.182 0.363 0.223 1.975 1.978 1.972 1.978 1.971 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
38 11.168 0.344 0.232 1.973 1.979 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.007 0.232 0.225 0.230
39 11.167 0.336 0.236 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.234
40 11.175 0.355 0.226 1.972 1.978 1.972 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.233 0.224 0.230
41 11.167 0.335 0.236 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.229 0.227 0.234
42 11.175 0.355 0.227 1.972 1.979 1.972 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.233 0.224 0.230
43 11.182 0.363 0.223 1.973 1.978 1.972 1.978 1.974 0.006
0.006 0.008 0.006 0.007 0.231 0.223 0.234
44 11.172 0.346 0.231 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.231
45 11.173 0.349 0.230 1.973 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.234
46 11.171 0.335 0.237 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.231
47 11.181 0.362 0.224 1.973 1.978 1.972 1.978 1.974 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.234
48 11.171 0.345 0.231 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.231
61 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.234
63 11.168 0.327 0.240 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.323 0.242 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
65 11.169 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.167 0.323 0.242 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
67 11.170 0.338 0.233 1.975 1.980 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
68 11.174 0.342 0.232 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.175 0.343 0.231 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
70 11.172 0.341 0.231 1.975 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 11.174 0.343 0.231 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
72 11.172 0.341 0.231 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 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
87 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.974 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 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 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 = 1128.000
* Maximum dynamic memory allocated = 257 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.47791681 0.42282184 0.37833819 2 1 O
0.48331649 0.91850686 0.37461881 2 2 O
0.98498639 0.16992993 0.37587305 2 3 O
0.98602461 0.66972569 0.37570664 2 4 O
0.65036372 0.16999316 0.37589388 2 5 O
0.64882926 0.66970488 0.37560558 2 6 O
0.81758015 0.42177748 0.37627850 2 7 O
0.81761267 0.92079399 0.37454678 2 8 O
0.15710339 0.42262765 0.37831909 2 9 O
0.15201009 0.91854338 0.37472184 2 10 O
0.31771601 0.16694237 0.37607706 2 11 O
0.31768517 0.66133701 0.37943368 2 12 O
0.65021394 0.33784812 0.36775546 3 13 Zn
0.65123601 0.83785498 0.36567602 3 14 Zn
0.98504217 0.33779268 0.36774934 3 15 Zn
0.98414881 0.83789367 0.36572095 3 16 Zn
0.31762061 0.32953145 0.36404048 3 17 Zn
0.31760814 0.83093480 0.36755694 3 18 Zn
0.48475140 0.08656326 0.36578496 3 19 Zn
0.48658999 0.58651828 0.36249153 3 20 Zn
0.15070477 0.08651373 0.36579921 3 21 Zn
0.14864259 0.58660434 0.36275843 3 22 Zn
0.81762442 0.08816389 0.36574297 3 23 Zn
0.81756317 0.58699259 0.36572761 3 24 Zn
0.65017444 0.33041839 0.32386428 2 25 O
0.65090342 0.82920191 0.32249162 2 26 O
0.98520890 0.33055872 0.32388245 2 27 O
0.98453285 0.82925858 0.32255648 2 28 O
0.31769849 0.32974854 0.32197937 2 29 O
0.31767530 0.82690978 0.32374837 2 30 O
0.48445543 0.08081450 0.32226929 2 31 O
0.48326809 0.58041136 0.32181112 2 32 O
0.15113581 0.08073746 0.32229966 2 33 O
0.15210920 0.58038507 0.32186589 2 34 O
0.81759838 0.08119469 0.32226961 2 35 O
0.81755245 0.58035603 0.32242805 2 36 O
0.81767542 0.41174941 0.30972203 3 37 Zn
0.81774012 0.91305239 0.30944414 3 38 Zn
0.14990374 0.41199146 0.30916944 3 39 Zn
0.15216783 0.91241485 0.30964439 3 40 Zn
0.48553709 0.41200173 0.30918130 3 41 Zn
0.48319567 0.91244509 0.30966433 3 42 Zn
0.65098414 0.16414530 0.30895123 3 43 Zn
0.65154875 0.66312588 0.30863482 3 44 Zn
0.31767011 0.16238362 0.30846593 3 45 Zn
0.31762985 0.66384557 0.30773645 3 46 Zn
0.98444099 0.16415377 0.30908000 3 47 Zn
0.98388307 0.66301839 0.30874087 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
0.16048267 0.59243978 0.41110759 1 133 Al
0.47016223 0.59336833 0.40962803 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.2092 D
Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118080.9334 -118080.2497 -118080.3616 0.4165 -4.8376
Dipole moment in unit cell = -0.0000 0.0000 21.9368 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006063 Ry/Bohr/e
siesta: 2 -118184.0435 -118075.6250 -118075.6695 1.6319 -1.8070
Dipole moment in unit cell = 0.0000 -0.0000 -5.4027 D
Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e
siesta: 3 -118080.6023 -118080.2305 -118080.3713 0.1870 -4.8193
Dipole moment in unit cell = 0.0000 -0.0000 -4.7687 D
Electric field for dipole correction = -0.000000 0.000000 0.001318 Ry/Bohr/e
siesta: 4 -118080.6643 -118080.2064 -118080.2950 0.2962 -4.8086
Dipole moment in unit cell = 0.0000 -0.0000 -5.1088 D
Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 5 -118080.5652 -118080.2214 -118080.3298 0.1344 -4.8191
Dipole moment in unit cell = 0.0000 -0.0000 -5.2642 D
Electric field for dipole correction = -0.000000 0.000000 0.001455 Ry/Bohr/e
siesta: 6 -118080.5643 -118080.2299 -118080.3476 0.0474 -4.8194
Dipole moment in unit cell = 0.0000 -0.0000 -5.2935 D
Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 7 -118080.5638 -118080.2515 -118080.3597 0.0481 -4.8163
Dipole moment in unit cell = 0.0000 -0.0000 -5.2517 D
Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e
siesta: 8 -118080.5585 -118080.2555 -118080.3609 0.0283 -4.8162
Dipole moment in unit cell = 0.0000 -0.0000 -5.2292 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 9 -118080.5556 -118080.2698 -118080.3794 0.0304 -4.8191
Dipole moment in unit cell = 0.0000 -0.0000 -5.2035 D
Electric field for dipole correction = -0.000000 0.000000 0.001438 Ry/Bohr/e
siesta: 10 -118080.5572 -118080.3351 -118080.4463 0.0755 -4.8213
Dipole moment in unit cell = 0.0000 -0.0000 -5.2476 D
Electric field for dipole correction = -0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 11 -118080.5581 -118080.3847 -118080.4963 0.0145 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.2276 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 12 -118080.5567 -118080.4000 -118080.5078 0.0178 -4.8337
Dipole moment in unit cell = 0.0000 -0.0000 -5.2493 D
Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e
siesta: 13 -118080.5568 -118080.4397 -118080.5492 0.0223 -4.8361
Dipole moment in unit cell = 0.0000 -0.0000 -5.2394 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 14 -118080.5552 -118080.4533 -118080.5610 0.0075 -4.8349
Dipole moment in unit cell = 0.0000 -0.0000 -5.2396 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 15 -118080.5545 -118080.4569 -118080.5660 0.0105 -4.8332
Dipole moment in unit cell = 0.0000 -0.0000 -5.2432 D
Electric field for dipole correction = -0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 16 -118080.5542 -118080.4688 -118080.5784 0.0070 -4.8319
Dipole moment in unit cell = 0.0000 -0.0000 -5.2392 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 17 -118080.5541 -118080.4838 -118080.5935 0.0056 -4.8304
Dipole moment in unit cell = 0.0000 -0.0000 -5.2237 D
Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e
siesta: 18 -118080.5538 -118080.4982 -118080.6078 0.0051 -4.8314
Dipole moment in unit cell = 0.0000 -0.0000 -5.2255 D
Electric field for dipole correction = -0.000000 0.000000 0.001444 Ry/Bohr/e
siesta: 19 -118080.5536 -118080.5111 -118080.6210 0.0063 -4.8291
Dipole moment in unit cell = 0.0000 -0.0000 -5.2191 D
Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 20 -118080.5537 -118080.5169 -118080.6269 0.0025 -4.8298
Dipole moment in unit cell = 0.0000 -0.0000 -5.2091 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 21 -118080.5538 -118080.5275 -118080.6374 0.0026 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.2082 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 22 -118080.5536 -118080.5274 -118080.6373 0.0020 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.2085 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 23 -118080.5537 -118080.5291 -118080.6391 0.0018 -4.8305
Dipole moment in unit cell = 0.0000 -0.0000 -5.2078 D
Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e
siesta: 24 -118080.5538 -118080.5307 -118080.6407 0.0015 -4.8306
Dipole moment in unit cell = 0.0000 -0.0000 -5.2074 D
Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e
siesta: 25 -118080.5538 -118080.5317 -118080.6417 0.0014 -4.8308
Dipole moment in unit cell = 0.0000 -0.0000 -5.2078 D
Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e
siesta: 26 -118080.5537 -118080.5430 -118080.6529 0.0006 -4.8316
Dipole moment in unit cell = 0.0000 -0.0000 -5.2087 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 27 -118080.5537 -118080.5441 -118080.6540 0.0006 -4.8315
Dipole moment in unit cell = 0.0000 -0.0000 -5.2120 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 28 -118080.5538 -118080.5481 -118080.6580 0.0005 -4.8312
Dipole moment in unit cell = 0.0000 -0.0000 -5.2121 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 29 -118080.5538 -118080.5505 -118080.6604 0.0005 -4.8311
Dipole moment in unit cell = 0.0000 -0.0000 -5.2118 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: E_KS(eV) = -118080.5514
siesta: Atomic forces (eV/Ang):
1 0.083653 1.206044 0.880247
2 -0.018855 -0.154284 0.202266
3 -0.000327 -0.003469 0.051024
4 0.930988 -0.342594 1.372086
5 -0.006063 0.005121 0.054412
6 -0.970507 -0.354792 1.400902
7 0.002155 0.057292 0.235596
8 0.003531 -0.096105 0.097661
9 -0.098066 1.131570 0.845822
10 0.023097 -0.155391 0.197616
11 0.005798 0.112663 0.049862
12 0.148095 -0.380353 1.594013
13 0.143476 -0.083478 -0.106688
14 0.021117 0.443592 -0.208753
15 -0.113987 -0.055222 -0.098423
16 -0.022691 0.415453 -0.209287
17 -0.030066 0.049899 0.359695
18 0.004636 0.740462 -0.440245
19 -0.009069 -0.039114 -0.050080
20 0.212315 -0.580914 -3.323557
21 0.001254 -0.035519 -0.048019
22 -0.158527 -0.584925 -2.814813
23 0.005878 -0.025971 -0.028277
24 0.025526 -0.373373 -0.292854
25 -0.051107 0.081275 0.022163
26 -0.006240 -0.133547 0.087580
27 0.043355 0.073240 0.013847
28 0.003785 -0.131301 0.083910
29 0.006906 0.111500 0.152923
30 0.000643 -0.150980 0.097202
31 -0.024871 -0.002827 -0.006545
32 -0.058502 0.074816 -0.017556
33 0.012326 -0.006731 -0.004870
34 0.075497 0.075148 0.040971
35 0.001761 -0.012820 -0.014693
36 -0.001794 0.128710 0.208915
37 0.006367 -0.052958 -0.041324
38 0.001789 0.041398 -0.021377
39 -0.018723 -0.115055 -0.098927
40 -0.018922 0.056635 -0.029494
41 0.009785 -0.138747 -0.123177
42 0.018129 0.051774 -0.033488
43 0.008391 -0.014194 -0.008733
44 0.084316 0.066411 -0.217834
45 0.013184 -0.025483 -0.021570
46 -0.013588 0.100678 -0.241351
47 -0.003841 -0.012486 -0.017556
48 -0.078613 0.067629 -0.180809
49 -0.002372 -0.009218 0.371839
50 -0.000934 -0.024598 0.186734
51 -0.008247 0.034718 0.169531
52 0.045352 -0.042911 0.298618
53 0.010719 0.033583 0.171297
54 -0.043539 -0.050067 0.298452
55 -0.008802 0.041175 0.443593
56 -0.030322 -0.034228 0.414511
57 0.003078 0.035690 0.384362
58 0.024780 -0.044594 0.351343
59 -0.000748 0.009765 0.301616
60 0.001492 -0.006352 0.182440
61 -0.010284 0.031382 0.117081
62 -0.005995 0.021626 0.074146
63 0.020444 0.031148 0.095058
64 0.059133 0.003674 0.018876
65 -0.001612 0.027839 0.100704
66 -0.046090 0.001707 0.029943
67 -0.003065 -0.066031 -0.044354
68 -0.000848 0.044412 -0.090554
69 -0.008807 -0.069352 -0.056948
70 -0.011482 -0.006554 -0.026553
71 0.015475 -0.065437 -0.066091
72 0.015040 0.000466 -0.031704
73 0.001156 0.001735 -0.059051
74 -0.000932 0.008679 -0.041985
75 0.000569 0.000596 -0.051752
76 -0.004342 0.012710 -0.027534
77 0.002769 -0.000019 -0.056593
78 0.010114 0.010774 -0.037271
79 0.000615 0.008511 -0.002447
80 0.000460 -0.012395 0.007179
81 0.001405 0.008659 -0.012356
82 0.002821 -0.004241 -0.003526
83 0.000646 0.008519 -0.006331
84 -0.001741 -0.006677 0.003701
85 -0.001069 0.033905 0.103869
86 -0.001248 0.033984 0.097636
87 -0.002255 0.038949 0.108366
88 -0.003814 0.032273 0.089724
89 0.001215 0.032173 0.110585
90 0.002072 0.033385 0.103314
91 -0.001144 -0.020229 -0.092301
92 -0.003649 -0.011075 -0.102112
93 0.000645 -0.020666 -0.097099
94 0.001150 -0.013083 -0.100090
95 -0.000429 -0.022875 -0.100633
96 0.001968 -0.006173 -0.099115
97 0.000276 0.022841 0.151787
98 0.001064 0.021498 0.155540
99 0.000309 0.023297 0.151582
100 0.000877 0.021661 0.154789
101 -0.000028 0.022097 0.151337
102 -0.000309 0.021070 0.155301
103 0.002077 -0.015911 0.012183
104 0.002101 -0.019396 0.012906
105 -0.001568 -0.015295 0.011402
106 -0.001515 -0.018694 0.011702
107 -0.000142 -0.014249 0.012513
108 0.000596 -0.017930 0.015205
109 0.000487 -0.170641 -0.167773
110 0.000560 -0.169876 -0.169828
111 -0.000533 -0.169702 -0.168030
112 -0.000584 -0.169265 -0.169374
113 -0.001011 -0.169045 -0.168682
114 -0.000894 -0.170171 -0.169532
115 -0.000945 0.068770 -0.202346
116 -0.001632 0.071035 -0.202982
117 0.000175 0.068412 -0.201157
118 -0.000218 0.069261 -0.203939
119 0.000473 0.066189 -0.203310
120 -0.000018 0.070511 -0.203119
121 -0.000306 0.067362 -0.341925
122 -0.000304 0.066543 -0.339106
123 0.000029 0.068329 -0.336576
124 0.000277 0.067500 -0.335907
125 0.000157 0.066722 -0.349837
126 0.000241 0.065212 -0.350434
127 -0.000056 -0.030055 -0.205578
128 0.000019 -0.030584 -0.207860
129 0.000039 -0.030894 -0.210513
130 -0.000040 -0.031032 -0.210052
131 0.000033 -0.028934 -0.197273
132 -0.000044 -0.028969 -0.196252
133 -0.037938 -0.506193 0.208325
134 -0.102169 -0.484721 0.556923
----------------------------------------
Tot 0.072278 -0.269314 -0.973361
----------------------------------------
Max 3.323557
Res 0.311161 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.323557 constrained
Stress-tensor-Voigt (kbar): -19.78 -19.13 -11.58 -0.05 0.10 0.06
(Free)E + p*V (eV/cell) -118024.9814
Target enthalpy (eV/cell) -118080.6613
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 2.627 1.581 0.004 0.184 0.296 0.213 0.022 0.075 0.037
0.033 0.045 0.042 0.054 0.041
134 2.612 1.522 0.005 0.190 0.295 0.216 0.027 0.085 0.043
0.037 0.047 0.043 0.057 0.045
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.701 1.854 -0.028 1.624 1.745 1.727 -0.073 -0.091 -0.085
0.006 0.005 0.004 0.005 0.008
2 6.762 1.844 -0.027 1.671 1.897 1.650 -0.083 -0.142 -0.076
0.007 0.006 0.003 0.006 0.007
3 6.741 1.848 -0.026 1.656 1.900 1.623 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.730 1.855 -0.033 1.707 1.774 1.660 -0.085 -0.100 -0.077
0.008 0.006 0.004 0.006 0.007
5 6.741 1.848 -0.027 1.657 1.900 1.623 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.728 1.855 -0.033 1.708 1.772 1.656 -0.084 -0.100 -0.077
0.008 0.006 0.004 0.006 0.007
7 6.772 1.845 -0.029 1.662 1.901 1.672 -0.080 -0.147 -0.081
0.006 0.006 0.003 0.006 0.007
8 6.756 1.846 -0.028 1.652 1.901 1.650 -0.079 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.705 1.855 -0.028 1.629 1.751 1.723 -0.074 -0.093 -0.085
0.006 0.005 0.004 0.005 0.007
10 6.762 1.844 -0.027 1.670 1.898 1.650 -0.082 -0.142 -0.076
0.007 0.006 0.003 0.006 0.007
11 6.750 1.852 -0.029 1.676 1.896 1.616 -0.078 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.726 1.860 -0.044 1.754 1.746 1.655 -0.099 -0.088 -0.091
0.009 0.006 0.006 0.005 0.007
25 6.795 1.858 -0.040 1.751 1.748 1.748 -0.100 -0.106 -0.097
0.006 0.008 0.006 0.007 0.006
26 6.805 1.858 -0.041 1.754 1.759 1.753 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.795 1.858 -0.040 1.751 1.748 1.748 -0.100 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.805 1.858 -0.041 1.754 1.758 1.753 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.823 1.858 -0.044 1.769 1.769 1.754 -0.106 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.796 1.857 -0.039 1.749 1.752 1.749 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.007
31 6.800 1.859 -0.041 1.756 1.755 1.744 -0.101 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.833 1.855 -0.044 1.776 1.758 1.774 -0.109 -0.104 -0.108
0.007 0.008 0.005 0.008 0.007
33 6.800 1.859 -0.041 1.757 1.755 1.744 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.831 1.855 -0.044 1.774 1.759 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.005 0.008 0.007
35 6.801 1.860 -0.041 1.756 1.754 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
36 6.807 1.857 -0.041 1.754 1.758 1.754 -0.102 -0.108 -0.100
0.007 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.824 1.854 -0.042 1.767 1.760 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.825 1.854 -0.042 1.767 1.761 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.041 1.759 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.041 1.759 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.762 1.762 1.760 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.765 1.762 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 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 1.766 -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 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
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 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.347 0.233 1.963 1.977 1.965 1.980 1.958 0.009
0.007 0.009 0.007 0.010 0.234 0.234 0.225
14 11.143 0.319 0.249 1.959 1.979 1.962 1.975 1.959 0.009
0.007 0.010 0.008 0.010 0.222 0.238 0.238
15 11.158 0.347 0.233 1.962 1.977 1.965 1.979 1.958 0.009
0.007 0.009 0.007 0.010 0.234 0.234 0.225
16 11.143 0.320 0.249 1.959 1.979 1.962 1.975 1.959 0.009
0.007 0.010 0.008 0.010 0.222 0.238 0.238
17 11.158 0.333 0.240 1.965 1.973 1.972 1.979 1.967 0.008
0.008 0.009 0.006 0.007 0.240 0.238 0.214
18 11.161 0.345 0.235 1.956 1.980 1.967 1.977 1.968 0.008
0.007 0.009 0.008 0.009 0.213 0.239 0.241
19 11.132 0.317 0.250 1.949 1.975 1.961 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.230
20 11.171 0.215 0.363 1.972 1.975 1.936 1.975 1.971 0.010
0.007 0.007 0.007 0.010 0.244 0.245 0.232
21 11.132 0.317 0.251 1.949 1.975 1.961 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.230
22 11.165 0.216 0.356 1.972 1.975 1.939 1.975 1.971 0.009
0.007 0.007 0.007 0.010 0.243 0.244 0.232
23 11.131 0.316 0.251 1.950 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.231
24 11.148 0.329 0.239 1.968 1.978 1.966 1.979 1.962 0.008
0.007 0.009 0.006 0.008 0.228 0.238 0.223
37 11.184 0.365 0.222 1.975 1.979 1.972 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
38 11.169 0.345 0.231 1.973 1.979 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.007 0.232 0.225 0.230
39 11.169 0.336 0.236 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.234
40 11.176 0.356 0.226 1.973 1.979 1.972 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.233 0.224 0.230
41 11.169 0.335 0.237 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.235
42 11.177 0.356 0.226 1.973 1.979 1.972 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.233 0.224 0.230
43 11.183 0.364 0.223 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.172 0.345 0.231 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.230
45 11.174 0.350 0.229 1.973 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.234
46 11.169 0.332 0.238 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.230
47 11.182 0.362 0.223 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.007 0.231 0.224 0.234
48 11.171 0.344 0.232 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.231
61 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.169 0.327 0.239 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
65 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.167 0.323 0.242 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
67 11.170 0.339 0.232 1.975 1.980 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
68 11.174 0.342 0.231 1.975 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 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
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 11.174 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 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
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 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 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 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 261 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.47808290 0.42513804 0.37870290 2 1 O
0.48318952 0.91800747 0.37469780 2 2 O
0.98496239 0.16993938 0.37589370 2 3 O
0.98802539 0.66906309 0.37627989 2 4 O
0.65036845 0.17004432 0.37591590 2 5 O
0.64675909 0.66902518 0.37618893 2 6 O
0.81757257 0.42205703 0.37637081 2 7 O
0.81761382 0.92050575 0.37457925 2 8 O
0.15691943 0.42484585 0.37866543 2 9 O
0.15215542 0.91805129 0.37479805 2 10 O
0.31773589 0.16719501 0.37609424 2 11 O
0.31795718 0.66077943 0.38009482 2 12 O
0.65072624 0.33754357 0.36768403 3 13 Zn
0.65131850 0.83931026 0.36555447 3 14 Zn
0.98466146 0.33759498 0.36768506 3 15 Zn
0.98406261 0.83924867 0.36560267 3 16 Zn
0.31751035 0.32942772 0.36416488 3 17 Zn
0.31760843 0.83302983 0.36731791 3 18 Zn
0.48472412 0.08650967 0.36575555 3 19 Zn
0.48752531 0.58486342 0.36050282 3 20 Zn
0.15071161 0.08646685 0.36577175 3 21 Zn
0.14790818 0.58493049 0.36112261 3 22 Zn
0.81764238 0.08811341 0.36572695 3 23 Zn
0.81766322 0.58565934 0.36553973 3 24 Zn
0.65007322 0.33054095 0.32387146 2 25 O
0.65090240 0.82896658 0.32253099 2 26 O
0.98529131 0.33066874 0.32388508 2 27 O
0.98453128 0.82902187 0.32259385 2 28 O
0.31771575 0.32990678 0.32203038 2 29 O
0.31767259 0.82663913 0.32380476 2 30 O
0.48439070 0.08081630 0.32226573 2 31 O
0.48316661 0.58062607 0.32202613 2 32 O
0.15116362 0.08072694 0.32229686 2 33 O
0.15225405 0.58058600 0.32206145 2 34 O
0.81760249 0.08116913 0.32226278 2 35 O
0.81755400 0.58062255 0.32252160 2 36 O
0.81769086 0.41162387 0.30970702 3 37 Zn
0.81773676 0.91315350 0.30943618 3 38 Zn
0.14984992 0.41179820 0.30913905 3 39 Zn
0.15212881 0.91253480 0.30963422 3 40 Zn
0.48557331 0.41176268 0.30914207 3 41 Zn
0.48323378 0.91255988 0.30965161 3 42 Zn
0.65101006 0.16411445 0.30894759 3 43 Zn
0.65166953 0.66319002 0.30855747 3 44 Zn
0.31770846 0.16232364 0.30845779 3 45 Zn
0.31762274 0.66395764 0.30764901 3 46 Zn
0.98442859 0.16414094 0.30907385 3 47 Zn
0.98373230 0.66311927 0.30866413 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
0.16035158 0.59152144 0.41150659 1 133 Al
0.46994391 0.59251453 0.41031031 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.4747 D
Electric field for dipole correction = -0.000000 0.000000 0.001790 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118081.7864 -118080.7799 -118080.8898 0.4131 -4.8568
Dipole moment in unit cell = -0.0000 0.0000 22.3568 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006179 Ry/Bohr/e
siesta: 2 -118188.2816 -118075.9439 -118075.9834 1.7520 -1.7366
Dipole moment in unit cell = 0.0000 -0.0000 -5.6193 D
Electric field for dipole correction = -0.000000 0.000000 0.001553 Ry/Bohr/e
siesta: 3 -118081.4162 -118080.7708 -118080.9164 0.3290 -4.8387
Dipole moment in unit cell = 0.0000 -0.0000 -4.1790 D
Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 4 -118081.5502 -118080.7153 -118080.7689 0.3594 -4.7717
Dipole moment in unit cell = 0.0000 -0.0000 -4.8850 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 5 -118081.2308 -118080.7476 -118080.8460 0.1739 -4.8077
Dipole moment in unit cell = 0.0000 -0.0000 -5.1536 D
Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 6 -118081.2359 -118080.7608 -118080.8805 0.1256 -4.8092
Dipole moment in unit cell = 0.0000 -0.0000 -5.3391 D
Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 7 -118081.2704 -118080.7702 -118080.8647 0.2051 -4.7999
Dipole moment in unit cell = 0.0000 -0.0000 -5.3086 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 8 -118081.2360 -118080.7832 -118080.8586 0.2024 -4.7401
Dipole moment in unit cell = 0.0000 -0.0000 -5.2515 D
Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e
siesta: 9 -118081.2330 -118080.7828 -118080.8968 0.2036 -4.7486
Dipole moment in unit cell = 0.0000 -0.0000 -5.1990 D
Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e
siesta: 10 -118081.2238 -118080.8143 -118080.9283 0.1686 -4.7639
Dipole moment in unit cell = 0.0000 -0.0000 -5.1968 D
Electric field for dipole correction = -0.000000 0.000000 0.001436 Ry/Bohr/e
siesta: 11 -118081.2136 -118080.8327 -118080.9431 0.0811 -4.7792
Dipole moment in unit cell = 0.0000 -0.0000 -5.0618 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 12 -118081.2090 -118080.8697 -118080.9753 0.0548 -4.8062
Dipole moment in unit cell = 0.0000 -0.0000 -5.1551 D
Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e
siesta: 13 -118081.2105 -118080.9212 -118081.0274 0.0251 -4.8085
Dipole moment in unit cell = 0.0000 -0.0000 -5.1324 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 14 -118081.2071 -118080.9629 -118081.0636 0.0257 -4.8174
Dipole moment in unit cell = 0.0000 -0.0000 -5.1307 D
Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 15 -118081.2080 -118080.9824 -118081.0875 0.0263 -4.8229
Dipole moment in unit cell = 0.0000 -0.0000 -5.1529 D
Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 16 -118081.2067 -118081.0243 -118081.1270 0.0200 -4.8213
Dipole moment in unit cell = 0.0000 -0.0000 -5.1516 D
Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 17 -118081.2045 -118081.0268 -118081.1283 0.0172 -4.8200
Dipole moment in unit cell = 0.0000 -0.0000 -5.1468 D
Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 18 -118081.2016 -118081.0483 -118081.1512 0.0204 -4.8163
Dipole moment in unit cell = 0.0000 -0.0000 -5.1390 D
Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 19 -118081.2023 -118081.0549 -118081.1603 0.0132 -4.8176
Dipole moment in unit cell = 0.0000 -0.0000 -5.1219 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 20 -118081.2009 -118081.0806 -118081.1853 0.0118 -4.8172
Dipole moment in unit cell = 0.0000 -0.0000 -5.1216 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 21 -118081.2027 -118081.1007 -118081.2063 0.0106 -4.8172
Dipole moment in unit cell = 0.0000 -0.0000 -5.1023 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 22 -118081.2020 -118081.1382 -118081.2417 0.0063 -4.8157
Dipole moment in unit cell = 0.0000 -0.0000 -5.0926 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 23 -118081.2015 -118081.1563 -118081.2606 0.0040 -4.8149
Dipole moment in unit cell = 0.0000 -0.0000 -5.0867 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 24 -118081.2012 -118081.1667 -118081.2716 0.0024 -4.8154
Dipole moment in unit cell = 0.0000 -0.0000 -5.0841 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 25 -118081.2011 -118081.1713 -118081.2765 0.0026 -4.8158
Dipole moment in unit cell = 0.0000 -0.0000 -5.0827 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 26 -118081.2008 -118081.1797 -118081.2849 0.0025 -4.8168
Dipole moment in unit cell = 0.0000 -0.0000 -5.0838 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 27 -118081.2010 -118081.1788 -118081.2842 0.0016 -4.8169
Dipole moment in unit cell = 0.0000 -0.0000 -5.0830 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 28 -118081.2009 -118081.1793 -118081.2845 0.0012 -4.8172
Dipole moment in unit cell = 0.0000 -0.0000 -5.0833 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 29 -118081.2009 -118081.1823 -118081.2876 0.0011 -4.8174
Dipole moment in unit cell = 0.0000 -0.0000 -5.0861 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 30 -118081.2009 -118081.1891 -118081.2944 0.0010 -4.8172
Dipole moment in unit cell = 0.0000 -0.0000 -5.0936 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 31 -118081.2009 -118081.1952 -118081.3003 0.0007 -4.8166
Dipole moment in unit cell = 0.0000 -0.0000 -5.0940 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 32 -118081.2008 -118081.1964 -118081.3015 0.0006 -4.8165
Dipole moment in unit cell = 0.0000 -0.0000 -5.0938 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 33 -118081.2009 -118081.1989 -118081.3040 0.0008 -4.8167
Dipole moment in unit cell = 0.0000 -0.0000 -5.0936 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 34 -118081.2008 -118081.1972 -118081.3023 0.0005 -4.8171
Dipole moment in unit cell = 0.0000 -0.0000 -5.0915 D
Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 35 -118081.2008 -118081.1991 -118081.3043 0.0004 -4.8175
Dipole moment in unit cell = 0.0000 -0.0000 -5.0910 D
Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: E_KS(eV) = -118081.1997
siesta: Atomic forces (eV/Ang):
1 0.076015 1.103723 0.817924
2 0.058153 0.051045 0.216575
3 0.016984 -0.018755 0.049851
4 0.909592 -0.326281 1.228091
5 -0.018139 -0.034473 0.053374
6 -0.975825 -0.356646 1.236114
7 0.011556 -0.121176 0.250734
8 0.009100 0.015813 0.127439
9 -0.100356 0.981562 0.810362
10 -0.061859 0.040889 0.215377
11 -0.000307 0.057273 0.060860
12 0.153286 -0.483843 1.489411
13 -0.008790 0.039387 -0.000538
14 -0.022120 -0.134166 -0.065458
15 0.000923 0.024468 -0.004726
16 0.028829 -0.119742 -0.071508
17 0.007426 0.230830 0.458723
18 0.006677 0.316574 -0.229253
19 0.000314 -0.050764 -0.009632
20 0.030938 -0.184212 -0.559710
21 0.001643 -0.050986 -0.010992
22 0.014303 -0.194792 -0.825067
23 0.000207 -0.016383 -0.008296
24 -0.012475 0.161618 -0.011677
25 -0.054810 0.103301 0.024113
26 -0.018884 -0.135429 0.064876
27 0.048816 0.093493 0.021647
28 0.012748 -0.126266 0.065707
29 0.004740 0.150979 0.191453
30 0.003962 -0.152575 0.024439
31 -0.013419 -0.006409 -0.005579
32 -0.096822 -0.003587 -1.476720
33 0.010964 -0.005560 -0.004435
34 0.101234 0.010946 -1.055538
35 0.001248 -0.009014 -0.012688
36 -0.006761 0.089354 0.161943
37 0.003707 -0.027097 -0.048213
38 0.003608 0.023346 -0.024727
39 -0.013056 -0.141732 -0.156203
40 -0.016872 0.030394 -0.032915
41 0.006932 -0.172600 -0.182094
42 0.018587 0.032970 -0.037588
43 0.002723 -0.023751 -0.013489
44 0.134838 0.110967 -0.284336
45 -0.000044 -0.015037 -0.025617
46 -0.026211 0.176115 -0.292736
47 -0.000190 -0.023021 -0.021158
48 -0.105826 0.095119 -0.233662
49 -0.003318 0.005195 0.387604
50 -0.001461 -0.037070 0.192646
51 -0.002448 0.059364 0.199750
52 0.048117 -0.056827 0.305509
53 0.005819 0.060581 0.204224
54 -0.045749 -0.064244 0.305103
55 -0.011216 0.048602 0.446992
56 -0.043009 -0.047632 0.444508
57 0.005015 0.042624 0.386628
58 0.035306 -0.056786 0.376356
59 -0.000342 0.020704 0.307412
60 0.004081 -0.024854 0.223814
61 -0.010011 0.034786 0.113187
62 -0.004454 0.005883 0.048604
63 0.022500 0.035003 0.089624
64 0.066397 -0.006410 -0.025570
65 -0.003821 0.031619 0.095706
66 -0.054978 -0.009688 -0.010547
67 -0.005228 -0.082514 -0.062302
68 -0.001192 0.072665 -0.107781
69 -0.016292 -0.083196 -0.069591
70 -0.012975 0.012708 -0.039754
71 0.025054 -0.080064 -0.079587
72 0.016905 0.021138 -0.045487
73 0.001050 0.000387 -0.058338
74 -0.001265 0.011464 -0.030004
75 -0.000087 -0.000845 -0.049757
76 -0.005872 0.014536 -0.011604
77 0.003526 -0.001412 -0.054700
78 0.011949 0.012835 -0.022034
79 0.000980 0.012627 0.006271
80 0.000559 -0.018025 0.016946
81 0.002974 0.012505 -0.006864
82 0.003398 -0.008464 0.003462
83 -0.001287 0.012484 -0.000282
84 -0.002392 -0.011138 0.011159
85 -0.001639 0.032200 0.103275
86 -0.002378 0.036373 0.090603
87 -0.002322 0.036411 0.106853
88 -0.004045 0.034394 0.080077
89 0.001851 0.030314 0.109911
90 0.003450 0.035758 0.095819
91 -0.002175 -0.023495 -0.097259
92 -0.004619 -0.008326 -0.104455
93 0.000826 -0.023169 -0.100364
94 0.001308 -0.010231 -0.101878
95 0.000422 -0.026287 -0.105998
96 0.002780 -0.003392 -0.101542
97 0.000296 0.023366 0.152126
98 0.001113 0.021102 0.157849
99 0.000424 0.023669 0.151526
100 0.001131 0.021210 0.156627
101 -0.000192 0.022524 0.151355
102 -0.000636 0.020612 0.157215
103 0.002037 -0.015496 0.013419
104 0.002094 -0.020225 0.013489
105 -0.001755 -0.014799 0.013082
106 -0.001708 -0.019505 0.012625
107 0.000069 -0.013751 0.014091
108 0.000788 -0.018768 0.016085
109 0.000593 -0.170194 -0.167589
110 0.000678 -0.169763 -0.170903
111 -0.000668 -0.169250 -0.167844
112 -0.000727 -0.169165 -0.170396
113 -0.000992 -0.168673 -0.168384
114 -0.000876 -0.170156 -0.170273
115 -0.001050 0.068120 -0.202399
116 -0.001731 0.071280 -0.203246
117 0.000292 0.067767 -0.201249
118 -0.000104 0.069512 -0.204235
119 0.000451 0.065581 -0.203594
120 -0.000033 0.070785 -0.203624
121 -0.000341 0.067478 -0.342020
122 -0.000334 0.066451 -0.338924
123 0.000019 0.068438 -0.336716
124 0.000272 0.067390 -0.335743
125 0.000209 0.066845 -0.349935
126 0.000292 0.065139 -0.350270
127 -0.000056 -0.030001 -0.205575
128 0.000014 -0.030580 -0.207840
129 0.000039 -0.030849 -0.210514
130 -0.000040 -0.031046 -0.210031
131 0.000034 -0.028881 -0.197271
132 -0.000038 -0.028966 -0.196231
133 0.027306 -0.465083 -0.860100
134 -0.123236 -0.462136 -0.883497
----------------------------------------
Tot 0.050609 -0.225058 -0.918107
----------------------------------------
Max 1.489411
Res 0.234139 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.489411 constrained
Stress-tensor-Voigt (kbar): -18.87 -18.39 -11.59 -0.05 0.11 0.03
(Free)E + p*V (eV/cell) -118027.4242
Target enthalpy (eV/cell) -118081.3050
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 2.611 1.548 0.003 0.187 0.312 0.217 0.023 0.065 0.037
0.034 0.045 0.045 0.054 0.041
134 2.597 1.496 0.003 0.192 0.313 0.221 0.027 0.071 0.042
0.037 0.046 0.047 0.057 0.045
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.694 1.854 -0.026 1.638 1.720 1.728 -0.075 -0.087 -0.085
0.005 0.005 0.004 0.005 0.007
2 6.765 1.844 -0.028 1.673 1.899 1.649 -0.083 -0.143 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.742 1.848 -0.027 1.657 1.901 1.623 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.715 1.857 -0.031 1.706 1.743 1.669 -0.084 -0.095 -0.078
0.007 0.006 0.004 0.005 0.006
5 6.742 1.848 -0.027 1.657 1.901 1.623 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.712 1.857 -0.030 1.707 1.740 1.667 -0.084 -0.094 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.776 1.845 -0.029 1.661 1.906 1.672 -0.079 -0.148 -0.081
0.007 0.006 0.004 0.006 0.007
8 6.760 1.846 -0.028 1.654 1.904 1.650 -0.080 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.700 1.855 -0.028 1.640 1.729 1.725 -0.075 -0.089 -0.085
0.005 0.005 0.004 0.005 0.007
10 6.765 1.845 -0.028 1.673 1.899 1.649 -0.083 -0.143 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.752 1.852 -0.029 1.675 1.900 1.617 -0.077 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.703 1.856 -0.037 1.747 1.727 1.641 -0.095 -0.084 -0.084
0.008 0.005 0.006 0.005 0.006
25 6.797 1.858 -0.040 1.754 1.749 1.747 -0.101 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
26 6.807 1.858 -0.041 1.754 1.759 1.755 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.754 1.750 1.747 -0.101 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
28 6.806 1.858 -0.041 1.754 1.758 1.755 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.822 1.857 -0.044 1.770 1.769 1.752 -0.106 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.798 1.857 -0.040 1.750 1.752 1.752 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.007
31 6.801 1.859 -0.041 1.757 1.757 1.744 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.852 1.857 -0.048 1.792 1.755 1.787 -0.114 -0.100 -0.113
0.007 0.009 0.006 0.008 0.007
33 6.802 1.859 -0.041 1.757 1.757 1.744 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.846 1.856 -0.047 1.788 1.756 1.782 -0.113 -0.102 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.756 1.756 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
36 6.808 1.857 -0.041 1.759 1.757 1.753 -0.103 -0.108 -0.100
0.007 0.008 0.006 0.007 0.006
49 6.818 1.855 -0.041 1.765 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.768 1.760 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.768 1.760 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.758 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.819 1.855 -0.042 1.761 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.767 1.760 1.769 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 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 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 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
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.163 0.353 0.230 1.963 1.977 1.966 1.980 1.959 0.009
0.007 0.009 0.007 0.009 0.235 0.233 0.225
14 11.145 0.322 0.247 1.959 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.237 0.238
15 11.164 0.352 0.231 1.963 1.977 1.966 1.980 1.959 0.009
0.007 0.009 0.007 0.009 0.235 0.234 0.226
16 11.145 0.323 0.247 1.960 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.238 0.238
17 11.167 0.345 0.235 1.965 1.973 1.973 1.980 1.967 0.008
0.008 0.009 0.006 0.007 0.241 0.237 0.213
18 11.162 0.345 0.235 1.955 1.980 1.967 1.976 1.968 0.009
0.006 0.009 0.008 0.009 0.215 0.239 0.241
19 11.136 0.319 0.249 1.949 1.975 1.962 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
20 11.144 0.220 0.350 1.974 1.976 1.944 1.976 1.974 0.008
0.007 0.005 0.007 0.008 0.241 0.223 0.232
21 11.136 0.319 0.250 1.949 1.975 1.962 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
22 11.149 0.223 0.346 1.974 1.976 1.946 1.976 1.973 0.008
0.007 0.005 0.007 0.008 0.241 0.227 0.232
23 11.133 0.317 0.251 1.951 1.974 1.961 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.231
24 11.160 0.341 0.233 1.970 1.978 1.966 1.979 1.963 0.008
0.007 0.009 0.006 0.008 0.230 0.237 0.225
37 11.186 0.368 0.220 1.976 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.170 0.346 0.230 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.230
39 11.171 0.336 0.237 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.226 0.228 0.236
40 11.178 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.170 0.334 0.238 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.225 0.229 0.236
42 11.179 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
43 11.184 0.365 0.222 1.973 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.172 0.343 0.233 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.229
45 11.175 0.351 0.228 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
46 11.167 0.327 0.241 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.227
47 11.183 0.363 0.223 1.973 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
48 11.172 0.343 0.232 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.229
61 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 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 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.233
65 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.167 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.233
67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
68 11.174 0.342 0.231 1.975 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 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 1.974 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 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 266 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.47825583 0.42754981 0.37908266 2 1 O
0.48305731 0.91748748 0.37478005 2 2 O
0.98493739 0.16994922 0.37591521 2 3 O
0.99010874 0.66837314 0.37687680 2 4 O
0.65037337 0.17009758 0.37593882 2 5 O
0.64460348 0.66831743 0.37679635 2 6 O
0.81756469 0.42234810 0.37646693 2 7 O
0.81761502 0.92020562 0.37461305 2 8 O
0.15672788 0.42715558 0.37902606 2 9 O
0.15230676 0.91753888 0.37487740 2 10 O
0.31775659 0.16745807 0.37611214 2 11 O
0.31824041 0.66019885 0.38078325 2 12 O
0.65125969 0.33722645 0.36760966 3 13 Zn
0.65140439 0.84082560 0.36542790 3 14 Zn
0.98426504 0.33738912 0.36761812 3 15 Zn
0.98397285 0.84065958 0.36547952 3 16 Zn
0.31739554 0.32931970 0.36429443 3 17 Zn
0.31760873 0.83521132 0.36706902 3 18 Zn
0.48469573 0.08645387 0.36572492 3 19 Zn
0.48849924 0.58314026 0.35843205 3 20 Zn
0.15071873 0.08641802 0.36574316 3 21 Zn
0.14714346 0.58318756 0.35941928 3 22 Zn
0.81766107 0.08806084 0.36571026 3 23 Zn
0.81776740 0.58427107 0.36534411 3 24 Zn
0.64996782 0.33066857 0.32387894 2 25 O
0.65090135 0.82872154 0.32257198 2 26 O
0.98537711 0.33078330 0.32388782 2 27 O
0.98452964 0.82877538 0.32263275 2 28 O
0.31773373 0.33007155 0.32208349 2 29 O
0.31766977 0.82635732 0.32386347 2 30 O
0.48432330 0.08081818 0.32226202 2 31 O
0.48306094 0.58084964 0.32225001 2 32 O
0.15119257 0.08071598 0.32229394 2 33 O
0.15240488 0.58079522 0.32226508 2 34 O
0.81760676 0.08114252 0.32225567 2 35 O
0.81755560 0.58090007 0.32261902 2 36 O
0.81770693 0.41149314 0.30969138 3 37 Zn
0.81773325 0.91325877 0.30942789 3 38 Zn
0.14979388 0.41159698 0.30910740 3 39 Zn
0.15208818 0.91265971 0.30962362 3 40 Zn
0.48561102 0.41151376 0.30910121 3 41 Zn
0.48327347 0.91267940 0.30963836 3 42 Zn
0.65103704 0.16408233 0.30894380 3 43 Zn
0.65179529 0.66325680 0.30847692 3 44 Zn
0.31774839 0.16226118 0.30844931 3 45 Zn
0.31761533 0.66407434 0.30755797 3 46 Zn
0.98441568 0.16412758 0.30906745 3 47 Zn
0.98357530 0.66322433 0.30858421 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
0.16021507 0.59056519 0.41192205 1 133 Al
0.46971659 0.59162550 0.41102074 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.2269 D
Electric field for dipole correction = -0.000000 0.000000 0.001721 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118081.7121 -118080.9428 -118081.0480 0.3508 -4.8631
Dipole moment in unit cell = -0.0000 0.0000 18.5261 D
Electric field for dipole correction = 0.000000 -0.000000 -0.005121 Ry/Bohr/e
siesta: 2 -118158.9174 -118077.1825 -118077.2212 1.5591 -2.1359
Dipole moment in unit cell = 0.0000 -0.0000 -5.1356 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 3 -118081.3260 -118080.9405 -118081.0907 0.2489 -4.8391
Dipole moment in unit cell = 0.0000 -0.0000 -4.1764 D
Electric field for dipole correction = -0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 4 -118081.4328 -118080.9142 -118080.9762 0.3637 -4.7982
Dipole moment in unit cell = 0.0000 -0.0000 -4.8584 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 5 -118081.2250 -118080.9337 -118081.0377 0.0913 -4.8087
Dipole moment in unit cell = 0.0000 -0.0000 -5.1335 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 6 -118081.2538 -118080.9388 -118081.0360 0.1665 -4.7895
Dipole moment in unit cell = 0.0000 -0.0000 -5.0900 D
Electric field for dipole correction = -0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 7 -118081.2500 -118080.9296 -118081.0037 0.2677 -4.7202
Dipole moment in unit cell = 0.0000 -0.0000 -5.0880 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 8 -118081.2501 -118080.9296 -118081.0456 0.2678 -4.7205
Dipole moment in unit cell = 0.0000 -0.0000 -5.0749 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 9 -118081.2485 -118080.9306 -118081.0466 0.2663 -4.7227
Dipole moment in unit cell = 0.0000 -0.0000 -4.9971 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 10 -118081.2270 -118080.9384 -118081.0541 0.2257 -4.7433
Dipole moment in unit cell = 0.0000 -0.0000 -4.8742 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 11 -118081.2024 -118080.9540 -118081.0680 0.1422 -4.7773
Dipole moment in unit cell = 0.0000 -0.0000 -4.8781 D
Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e
siesta: 12 -118081.2041 -118080.9852 -118081.0969 0.0871 -4.7900
Dipole moment in unit cell = 0.0000 -0.0000 -4.9680 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: 13 -118081.2056 -118081.0099 -118081.1154 0.0250 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -5.0177 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 14 -118081.2043 -118081.0205 -118081.1187 0.0259 -4.7909
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: 15 -118081.2033 -118081.0367 -118081.1360 0.0233 -4.7951
Dipole moment in unit cell = 0.0000 -0.0000 -4.9972 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 16 -118081.2044 -118081.0365 -118081.1331 0.0229 -4.7971
Dipole moment in unit cell = 0.0000 -0.0000 -5.0373 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 17 -118081.2013 -118081.0532 -118081.1489 0.0295 -4.7904
Dipole moment in unit cell = 0.0000 -0.0000 -5.0359 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 18 -118081.1986 -118081.0626 -118081.1596 0.0279 -4.7916
Dipole moment in unit cell = 0.0000 -0.0000 -5.0193 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 19 -118081.1989 -118081.0671 -118081.1653 0.0176 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -4.9948 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 20 -118081.1972 -118081.0863 -118081.1833 0.0177 -4.7983
Dipole moment in unit cell = 0.0000 -0.0000 -4.9697 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: 21 -118081.1963 -118081.0925 -118081.1901 0.0154 -4.8021
Dipole moment in unit cell = 0.0000 -0.0000 -4.9447 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 22 -118081.1960 -118081.1206 -118081.2187 0.0092 -4.8022
Dipole moment in unit cell = 0.0000 -0.0000 -4.9294 D
Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: 23 -118081.1952 -118081.1299 -118081.2283 0.0137 -4.8030
Dipole moment in unit cell = 0.0000 -0.0000 -4.9267 D
Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: 24 -118081.1951 -118081.1366 -118081.2362 0.0114 -4.8030
Dipole moment in unit cell = 0.0000 -0.0000 -4.9472 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 25 -118081.1956 -118081.1456 -118081.2453 0.0068 -4.7989
Dipole moment in unit cell = 0.0000 -0.0000 -4.9546 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 26 -118081.1958 -118081.1501 -118081.2489 0.0063 -4.7976
Dipole moment in unit cell = 0.0000 -0.0000 -4.9572 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 27 -118081.1959 -118081.1638 -118081.2623 0.0037 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -4.9532 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 28 -118081.1959 -118081.1652 -118081.2635 0.0029 -4.7971
Dipole moment in unit cell = 0.0000 -0.0000 -4.9469 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 29 -118081.1958 -118081.1684 -118081.2667 0.0028 -4.7983
Dipole moment in unit cell = 0.0000 -0.0000 -4.9646 D
Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: 30 -118081.1959 -118081.1746 -118081.2730 0.0034 -4.7975
Dipole moment in unit cell = 0.0000 -0.0000 -4.9537 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 31 -118081.1958 -118081.1755 -118081.2735 0.0026 -4.7989
Dipole moment in unit cell = 0.0000 -0.0000 -4.9583 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 32 -118081.1956 -118081.1798 -118081.2780 0.0016 -4.8000
Dipole moment in unit cell = 0.0000 -0.0000 -4.9584 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 33 -118081.1957 -118081.1809 -118081.2792 0.0016 -4.8001
Dipole moment in unit cell = 0.0000 -0.0000 -4.9551 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 34 -118081.1957 -118081.1868 -118081.2850 0.0016 -4.8005
Dipole moment in unit cell = 0.0000 -0.0000 -4.9550 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 35 -118081.1957 -118081.1881 -118081.2863 0.0014 -4.8005
Dipole moment in unit cell = 0.0000 -0.0000 -4.9552 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 36 -118081.1957 -118081.1893 -118081.2875 0.0011 -4.8006
Dipole moment in unit cell = 0.0000 -0.0000 -4.9559 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 37 -118081.1957 -118081.1886 -118081.2867 0.0010 -4.8005
Dipole moment in unit cell = 0.0000 -0.0000 -4.9555 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 38 -118081.1958 -118081.1888 -118081.2869 0.0010 -4.8005
Dipole moment in unit cell = 0.0000 -0.0000 -4.9562 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 39 -118081.1958 -118081.1907 -118081.2888 0.0007 -4.8004
Dipole moment in unit cell = 0.0000 -0.0000 -4.9557 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 40 -118081.1957 -118081.1911 -118081.2892 0.0006 -4.8002
Dipole moment in unit cell = 0.0000 -0.0000 -4.9557 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 41 -118081.1958 -118081.1913 -118081.2894 0.0004 -4.8001
Dipole moment in unit cell = 0.0000 -0.0000 -4.9548 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: E_KS(eV) = -118081.1947
siesta: Atomic forces (eV/Ang):
1 0.088087 1.120588 0.794885
2 0.145664 0.252190 0.236094
3 0.034341 -0.033461 0.048118
4 0.978646 -0.348236 1.082200
5 -0.030661 -0.075881 0.051682
6 -1.064332 -0.395978 1.028597
7 0.021382 -0.318213 0.269710
8 0.014805 0.127573 0.159290
9 -0.117518 0.953328 0.833355
10 -0.158028 0.233400 0.239111
11 -0.006702 -0.003384 0.071024
12 0.127749 -0.542509 1.396339
13 -0.155889 0.187086 0.113963
14 -0.078768 -0.533992 0.083750
15 0.103972 0.113759 0.097873
16 0.079922 -0.490123 0.065433
17 0.041666 0.419039 0.595192
18 0.016648 -0.005937 -0.032956
19 0.005733 -0.066796 0.031565
20 0.097279 -0.112884 3.293426
21 0.003174 -0.067706 0.029506
22 0.002123 -0.066046 1.730456
23 -0.006980 -0.005288 0.012621
24 -0.048268 0.531146 0.276303
25 -0.062015 0.134467 0.021916
26 -0.032198 -0.142478 0.035800
27 0.057476 0.122297 0.026781
28 0.022727 -0.126536 0.041453
29 0.003022 0.202316 0.225592
30 0.008026 -0.166853 -0.062883
31 -0.002193 -0.009326 -0.006773
32 -0.198795 -0.065739 -4.166295
33 0.010255 -0.003108 -0.006114
34 0.164805 -0.038020 -2.875243
35 0.000351 -0.004316 -0.012075
36 -0.013200 0.053430 0.101710
37 0.002712 0.000365 -0.056704
38 0.004045 0.007621 -0.028519
39 0.002226 -0.184499 -0.227463
40 -0.013287 0.011285 -0.037182
41 -0.005290 -0.230087 -0.262152
42 0.011484 0.013914 -0.039998
43 -0.007133 -0.034333 -0.020110
44 0.211658 0.170460 -0.366984
45 -0.010169 -0.006004 -0.026785
46 -0.046060 0.273232 -0.355617
47 0.003724 -0.034505 -0.024039
48 -0.143423 0.139623 -0.300086
49 -0.004450 0.021662 0.405272
50 -0.002074 -0.051709 0.198688
51 0.004720 0.087283 0.235518
52 0.051763 -0.073391 0.313011
53 -0.000278 0.091128 0.243327
54 -0.048759 -0.081116 0.312327
55 -0.014193 0.057840 0.450449
56 -0.057655 -0.063775 0.478777
57 0.007405 0.051235 0.388903
58 0.047516 -0.071541 0.405106
59 0.000222 0.034191 0.313988
60 0.006980 -0.047084 0.272923
61 -0.009685 0.038507 0.108564
62 -0.002603 -0.011940 0.019444
63 0.025135 0.039329 0.083212
64 0.075228 -0.017060 -0.075928
65 -0.006674 0.035946 0.089775
66 -0.065797 -0.021892 -0.056675
67 -0.007755 -0.102658 -0.084002
68 -0.001580 0.106290 -0.127978
69 -0.025622 -0.100184 -0.084918
70 -0.014874 0.035401 -0.054913
71 0.036966 -0.098174 -0.095980
72 0.019233 0.045553 -0.061255
73 0.000910 -0.000958 -0.057433
74 -0.001660 0.014307 -0.015543
75 -0.000939 -0.002363 -0.047235
76 -0.007713 0.016299 0.008013
77 0.004496 -0.002859 -0.052300
78 0.014217 0.014860 -0.003272
79 0.001406 0.017831 0.017212
80 0.000721 -0.024848 0.028665
81 0.004940 0.017325 0.000092
82 0.004179 -0.013553 0.011657
83 -0.003619 0.017399 0.007406
84 -0.003288 -0.016599 0.019934
85 -0.002360 0.029710 0.102547
86 -0.003937 0.039911 0.082219
87 -0.002392 0.032813 0.104987
88 -0.004357 0.037580 0.068547
89 0.002649 0.027630 0.109086
90 0.005318 0.039264 0.086896
91 -0.003509 -0.027572 -0.103493
92 -0.005885 -0.005036 -0.107178
93 0.001053 -0.026123 -0.104445
94 0.001496 -0.006766 -0.103874
95 0.001540 -0.030562 -0.112695
96 0.003860 -0.000049 -0.104356
97 0.000307 0.024088 0.152555
98 0.001180 0.020483 0.160933
99 0.000569 0.024212 0.151450
100 0.001479 0.020502 0.159060
101 -0.000375 0.023088 0.151351
102 -0.001019 0.019949 0.159753
103 0.002010 -0.014961 0.015022
104 0.002026 -0.021279 0.014021
105 -0.001979 -0.014131 0.015252
106 -0.001915 -0.020505 0.013634
107 0.000370 -0.013106 0.016207
108 0.001051 -0.019779 0.017043
109 0.000754 -0.169639 -0.167287
110 0.000871 -0.169663 -0.172331
111 -0.000864 -0.168706 -0.167527
112 -0.000947 -0.169077 -0.171761
113 -0.000958 -0.168243 -0.167946
114 -0.000841 -0.170210 -0.171290
115 -0.001208 0.067196 -0.202498
116 -0.001871 0.071801 -0.203454
117 0.000490 0.066845 -0.201389
118 0.000058 0.070043 -0.204493
119 0.000415 0.064708 -0.203981
120 -0.000058 0.071378 -0.204144
121 -0.000393 0.067697 -0.342122
122 -0.000391 0.066269 -0.338674
123 -0.000005 0.068620 -0.336895
124 0.000264 0.067178 -0.335528
125 0.000252 0.067072 -0.350072
126 0.000358 0.064941 -0.350017
127 -0.000057 -0.029932 -0.205601
128 0.000005 -0.030596 -0.207832
129 0.000038 -0.030798 -0.210546
130 -0.000042 -0.031085 -0.210024
131 0.000036 -0.028812 -0.197298
132 -0.000027 -0.028985 -0.196222
133 0.110641 -0.414122 -1.797901
134 -0.171451 -0.421610 -2.036936
----------------------------------------
Tot 0.021860 -0.182809 -0.728655
----------------------------------------
Max 4.166295
Res 0.399956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.166295 constrained
Stress-tensor-Voigt (kbar): -18.10 -17.65 -12.74 -0.04 0.13 -0.01
(Free)E + p*V (eV/cell) -118027.8202
Target enthalpy (eV/cell) -118081.2929
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 2.589 1.509 0.003 0.190 0.326 0.220 0.024 0.056 0.038
0.035 0.045 0.047 0.054 0.042
134 2.573 1.462 0.003 0.195 0.328 0.225 0.027 0.057 0.041
0.038 0.045 0.050 0.056 0.046
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.685 1.853 -0.025 1.652 1.693 1.728 -0.076 -0.083 -0.084
0.005 0.005 0.004 0.005 0.007
2 6.769 1.845 -0.029 1.675 1.901 1.648 -0.084 -0.143 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.743 1.848 -0.027 1.658 1.902 1.623 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.698 1.858 -0.028 1.705 1.710 1.677 -0.083 -0.089 -0.078
0.007 0.005 0.004 0.005 0.006
5 6.744 1.848 -0.027 1.658 1.903 1.623 -0.076 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.693 1.858 -0.027 1.704 1.704 1.677 -0.083 -0.089 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.780 1.845 -0.030 1.660 1.912 1.672 -0.078 -0.149 -0.082
0.007 0.006 0.004 0.006 0.007
8 6.764 1.846 -0.029 1.655 1.908 1.650 -0.080 -0.141 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.693 1.855 -0.026 1.652 1.705 1.727 -0.077 -0.085 -0.085
0.005 0.005 0.004 0.005 0.007
10 6.768 1.845 -0.029 1.675 1.901 1.648 -0.084 -0.143 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.754 1.852 -0.029 1.672 1.904 1.617 -0.076 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.677 1.853 -0.030 1.741 1.707 1.625 -0.090 -0.080 -0.075
0.007 0.005 0.005 0.005 0.005
25 6.799 1.858 -0.040 1.756 1.752 1.746 -0.102 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.808 1.858 -0.042 1.753 1.760 1.757 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.040 1.756 1.752 1.746 -0.102 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
28 6.808 1.858 -0.042 1.754 1.759 1.757 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.822 1.857 -0.044 1.771 1.768 1.751 -0.107 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.040 1.750 1.752 1.755 -0.099 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.804 1.859 -0.042 1.757 1.760 1.745 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.872 1.856 -0.050 1.809 1.741 1.801 -0.120 -0.087 -0.119
0.008 0.010 0.007 0.009 0.007
33 6.804 1.859 -0.042 1.757 1.759 1.745 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.863 1.857 -0.049 1.802 1.749 1.793 -0.117 -0.094 -0.116
0.007 0.009 0.007 0.009 0.007
35 6.804 1.859 -0.042 1.757 1.758 1.747 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.810 1.857 -0.042 1.765 1.756 1.752 -0.104 -0.108 -0.101
0.007 0.008 0.006 0.008 0.006
49 6.819 1.855 -0.041 1.766 1.753 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.826 1.854 -0.042 1.769 1.759 1.768 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.041 1.769 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.769 1.758 1.769 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.769 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.856 -0.041 1.759 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.820 1.855 -0.042 1.763 1.760 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.760 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.770 1.758 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -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 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.170 0.359 0.228 1.964 1.977 1.967 1.980 1.960 0.009
0.007 0.009 0.007 0.009 0.236 0.233 0.225
14 11.147 0.326 0.246 1.960 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.237 0.238
15 11.170 0.358 0.228 1.964 1.977 1.967 1.980 1.960 0.009
0.007 0.009 0.007 0.009 0.236 0.233 0.226
16 11.147 0.326 0.245 1.960 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.237 0.238
17 11.176 0.358 0.229 1.966 1.973 1.974 1.980 1.968 0.008
0.008 0.009 0.006 0.007 0.242 0.237 0.212
18 11.162 0.346 0.235 1.954 1.981 1.966 1.975 1.967 0.009
0.006 0.009 0.008 0.009 0.217 0.239 0.240
19 11.139 0.321 0.248 1.950 1.976 1.963 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
20 11.131 0.228 0.346 1.976 1.976 1.944 1.976 1.976 0.006
0.007 0.003 0.007 0.006 0.239 0.210 0.231
21 11.139 0.321 0.248 1.950 1.975 1.963 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
22 11.138 0.231 0.341 1.975 1.976 1.948 1.976 1.975 0.007
0.007 0.004 0.007 0.007 0.239 0.214 0.232
23 11.136 0.318 0.250 1.951 1.975 1.962 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.232
24 11.171 0.353 0.228 1.971 1.977 1.967 1.979 1.963 0.008
0.007 0.009 0.006 0.008 0.231 0.237 0.228
37 11.190 0.371 0.218 1.976 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.236
38 11.171 0.347 0.230 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.229
39 11.173 0.335 0.238 1.975 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.237
40 11.180 0.360 0.224 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
41 11.172 0.332 0.240 1.975 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.230 0.238
42 11.181 0.360 0.224 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
43 11.184 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.172 0.340 0.235 1.976 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.227
45 11.176 0.352 0.227 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
46 11.163 0.320 0.245 1.977 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.225
47 11.183 0.364 0.222 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.234
48 11.172 0.341 0.234 1.976 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.228
61 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
68 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 0.229 0.230 0.231
69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
70 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 272 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.47816117 0.42622962 0.37887478 2 1 O
0.48312968 0.91777212 0.37473503 2 2 O
0.98495107 0.16994383 0.37590344 2 3 O
0.98896832 0.66875081 0.37655006 2 4 O
0.65037068 0.17006842 0.37592627 2 5 O
0.64578345 0.66870485 0.37646385 2 6 O
0.81756900 0.42218877 0.37641432 2 7 O
0.81761436 0.92036991 0.37459455 2 8 O
0.15683274 0.42589125 0.37882865 2 9 O
0.15222392 0.91781937 0.37483396 2 10 O
0.31774526 0.16731407 0.37610234 2 11 O
0.31808537 0.66051665 0.38040641 2 12 O
0.65096768 0.33740004 0.36765037 3 13 Zn
0.65135737 0.83999611 0.36549718 3 14 Zn
0.98448204 0.33750181 0.36765476 3 15 Zn
0.98402198 0.83988725 0.36554693 3 16 Zn
0.31745839 0.32937883 0.36422352 3 17 Zn
0.31760856 0.83401718 0.36720526 3 18 Zn
0.48471127 0.08648441 0.36574169 3 19 Zn
0.48796612 0.58408351 0.35956558 3 20 Zn
0.15071483 0.08644475 0.36575881 3 21 Zn
0.14756206 0.58414163 0.36035168 3 22 Zn
0.81765084 0.08808962 0.36571940 3 23 Zn
0.81771037 0.58503100 0.36545119 3 24 Zn
0.65002551 0.33059871 0.32387484 2 25 O
0.65090192 0.82885567 0.32254954 2 26 O
0.98533014 0.33072059 0.32388632 2 27 O
0.98453054 0.82891031 0.32261146 2 28 O
0.31772389 0.32998136 0.32205442 2 29 O
0.31767131 0.82651158 0.32383133 2 30 O
0.48436019 0.08081715 0.32226405 2 31 O
0.48311878 0.58072726 0.32212746 2 32 O
0.15117672 0.08072198 0.32229553 2 33 O
0.15232231 0.58068069 0.32215362 2 34 O
0.81760442 0.08115709 0.32225956 2 35 O
0.81755472 0.58074816 0.32256569 2 36 O
0.81769813 0.41156470 0.30969994 3 37 Zn
0.81773517 0.91320115 0.30943243 3 38 Zn
0.14982456 0.41170713 0.30912472 3 39 Zn
0.15211043 0.91259134 0.30962942 3 40 Zn
0.48559038 0.41165002 0.30912358 3 41 Zn
0.48325174 0.91261398 0.30964561 3 42 Zn
0.65102227 0.16409991 0.30894587 3 43 Zn
0.65172645 0.66322024 0.30852101 3 44 Zn
0.31772653 0.16229537 0.30845395 3 45 Zn
0.31761939 0.66401046 0.30760781 3 46 Zn
0.98442275 0.16413489 0.30907095 3 47 Zn
0.98366124 0.66316682 0.30862796 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
0.16028979 0.59108863 0.41169463 1 133 Al
0.46984103 0.59211215 0.41063185 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.0712 D
Electric field for dipole correction = -0.000000 0.000000 0.001125 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118081.6683 -118081.3715 -118081.4696 0.4135 -4.7740
Dipole moment in unit cell = 0.0000 -0.0000 -55.1009 D
Electric field for dipole correction = -0.000000 0.000000 0.015230 Ry/Bohr/e
siesta: 2 -118562.3581 -118068.9572 -118069.0580 5.8726 -3.5300
Dipole moment in unit cell = 0.0000 -0.0000 -4.6239 D
Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 3 -118081.4527 -118081.3337 -118081.4666 0.3862 -4.7801
Dipole moment in unit cell = 0.0000 -0.0000 -5.0334 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 4 -118081.3192 -118081.2926 -118081.3999 0.2120 -4.7891
Dipole moment in unit cell = 0.0000 -0.0000 -5.1534 D
Electric field for dipole correction = -0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 5 -118081.3089 -118081.2728 -118081.3839 0.0590 -4.7964
Dipole moment in unit cell = 0.0000 -0.0000 -5.0523 D
Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 6 -118081.3015 -118081.2764 -118081.3747 0.0777 -4.8067
Dipole moment in unit cell = 0.0000 -0.0000 -4.9803 D
Electric field for dipole correction = -0.000000 0.000000 0.001377 Ry/Bohr/e
siesta: 7 -118081.3022 -118081.2622 -118081.3667 0.0529 -4.8288
Dipole moment in unit cell = 0.0000 -0.0000 -5.0231 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 8 -118081.3250 -118081.2349 -118081.3347 0.1244 -4.8402
Dipole moment in unit cell = 0.0000 -0.0000 -4.9868 D
Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: 9 -118081.3060 -118081.2192 -118081.3043 0.0688 -4.8350
Dipole moment in unit cell = 0.0000 -0.0000 -5.0148 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 10 -118081.3016 -118081.2085 -118081.3048 0.0482 -4.8273
Dipole moment in unit cell = 0.0000 -0.0000 -4.9858 D
Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: 11 -118081.3101 -118081.1727 -118081.2713 0.0875 -4.8317
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: 12 -118081.2948 -118081.1351 -118081.2264 0.0255 -4.8227
Dipole moment in unit cell = 0.0000 -0.0000 -4.9163 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 13 -118081.2947 -118081.1351 -118081.2401 0.0155 -4.8230
Dipole moment in unit cell = 0.0000 -0.0000 -5.0401 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: 14 -118081.2944 -118081.1295 -118081.2337 0.0073 -4.8022
Dipole moment in unit cell = 0.0000 -0.0000 -5.0377 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 15 -118081.2948 -118081.1295 -118081.2309 0.0139 -4.8037
Dipole moment in unit cell = 0.0000 -0.0000 -4.9850 D
Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: 16 -118081.2937 -118081.1269 -118081.2278 0.0077 -4.8108
Dipole moment in unit cell = 0.0000 -0.0000 -4.9695 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: 17 -118081.2929 -118081.1219 -118081.2243 0.0062 -4.8135
Dipole moment in unit cell = 0.0000 -0.0000 -5.0100 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 18 -118081.2940 -118081.1239 -118081.2267 0.0101 -4.8077
Dipole moment in unit cell = 0.0000 -0.0000 -4.9997 D
Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 19 -118081.2920 -118081.1422 -118081.2434 0.0046 -4.8101
Dipole moment in unit cell = 0.0000 -0.0000 -4.9919 D
Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e
siesta: 20 -118081.2929 -118081.1498 -118081.2526 0.0063 -4.8131
Dipole moment in unit cell = 0.0000 -0.0000 -5.0069 D
Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e
siesta: 21 -118081.2921 -118081.1770 -118081.2789 0.0034 -4.8127
Dipole moment in unit cell = 0.0000 -0.0000 -5.0138 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 22 -118081.2919 -118081.1994 -118081.3019 0.0019 -4.8128
Dipole moment in unit cell = 0.0000 -0.0000 -5.0309 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 23 -118081.2920 -118081.2199 -118081.3226 0.0021 -4.8106
Dipole moment in unit cell = 0.0000 -0.0000 -5.0273 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 24 -118081.2919 -118081.2211 -118081.3233 0.0012 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0275 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 25 -118081.2920 -118081.2397 -118081.3421 0.0008 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0258 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 26 -118081.2920 -118081.2402 -118081.3426 0.0008 -4.8112
Dipole moment in unit cell = 0.0000 -0.0000 -5.0204 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 27 -118081.2920 -118081.2535 -118081.3559 0.0005 -4.8112
Dipole moment in unit cell = 0.0000 -0.0000 -5.0208 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 28 -118081.2921 -118081.2552 -118081.3576 0.0005 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0208 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 29 -118081.2920 -118081.2570 -118081.3594 0.0005 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0210 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 30 -118081.2920 -118081.2591 -118081.3615 0.0005 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 31 -118081.2920 -118081.2604 -118081.3628 0.0005 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0205 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 32 -118081.2920 -118081.2589 -118081.3613 0.0005 -4.8111
Dipole moment in unit cell = 0.0000 -0.0000 -5.0221 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 33 -118081.2920 -118081.2616 -118081.3640 0.0005 -4.8109
Dipole moment in unit cell = 0.0000 -0.0000 -5.0222 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 34 -118081.2920 -118081.2623 -118081.3647 0.0005 -4.8109
Dipole moment in unit cell = 0.0000 -0.0000 -5.0217 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 35 -118081.2920 -118081.2602 -118081.3625 0.0005 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0221 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 36 -118081.2920 -118081.2645 -118081.3669 0.0006 -4.8109
Dipole moment in unit cell = 0.0000 -0.0000 -5.0217 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 37 -118081.2920 -118081.2639 -118081.3663 0.0006 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0214 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 38 -118081.2920 -118081.2656 -118081.3680 0.0006 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0218 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 39 -118081.2920 -118081.2659 -118081.3683 0.0006 -4.8109
Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 40 -118081.2920 -118081.2657 -118081.3681 0.0006 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0212 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 41 -118081.2921 -118081.2648 -118081.3672 0.0006 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 42 -118081.2920 -118081.2664 -118081.3687 0.0006 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0226 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 43 -118081.2920 -118081.2694 -118081.3718 0.0006 -4.8109
Dipole moment in unit cell = 0.0000 -0.0000 -5.0233 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 44 -118081.2920 -118081.2725 -118081.3749 0.0006 -4.8108
Dipole moment in unit cell = 0.0000 -0.0000 -5.0261 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 45 -118081.2920 -118081.2775 -118081.3799 0.0005 -4.8104
Dipole moment in unit cell = 0.0000 -0.0000 -5.0279 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 46 -118081.2920 -118081.2765 -118081.3789 0.0004 -4.8101
Dipole moment in unit cell = 0.0000 -0.0000 -5.0284 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: E_KS(eV) = -118081.2773
siesta: Atomic forces (eV/Ang):
1 0.078378 1.104631 0.807618
2 0.097868 0.144525 0.224639
3 0.025204 -0.025251 0.048983
4 0.927591 -0.329578 1.146304
5 -0.023925 -0.053078 0.052615
6 -1.006274 -0.370931 1.131425
7 0.015476 -0.208533 0.259005
8 0.011875 0.066832 0.141316
9 -0.105515 0.960334 0.815906
10 -0.105007 0.130124 0.225457
11 -0.003412 0.030684 0.065116
12 0.146250 -0.516113 1.431917
13 -0.075444 0.104040 0.049869
14 -0.055814 -0.340725 0.001403
15 0.047589 0.061520 0.040467
16 0.056719 -0.313400 -0.009335
17 0.022081 0.314897 0.522016
18 0.008966 0.172043 -0.135962
19 0.002384 -0.057860 0.008995
20 0.052453 -0.116260 0.908605
21 0.002210 -0.058581 0.007467
22 0.058652 -0.096569 0.165794
23 -0.003489 -0.010981 0.001346
24 -0.026530 0.344535 0.123882
25 -0.057646 0.116757 0.024054
26 -0.024616 -0.137695 0.052987
27 0.052530 0.105636 0.025001
28 0.016867 -0.125895 0.056092
29 0.003847 0.173119 0.208194
30 0.005768 -0.156939 -0.013692
31 -0.008313 -0.007769 -0.005567
32 -0.132513 -0.036765 -2.505719
33 0.010520 -0.004566 -0.004275
34 0.123068 -0.013964 -1.763619
35 0.000926 -0.007295 -0.011953
36 -0.009365 0.072582 0.136912
37 0.003269 -0.012504 -0.052123
38 0.004558 0.016328 -0.026560
39 -0.010357 -0.158726 -0.186223
40 -0.013357 0.020431 -0.034466
41 0.001799 -0.194632 -0.216715
42 0.015024 0.024696 -0.038190
43 -0.003349 -0.026694 -0.017686
44 0.166590 0.133748 -0.311773
45 -0.004349 -0.013363 -0.028292
46 -0.033963 0.219417 -0.322669
47 0.001267 -0.027576 -0.022937
48 -0.120867 0.113861 -0.260169
49 -0.003820 0.012619 0.396157
50 -0.001729 -0.043566 0.196071
51 0.000605 0.071960 0.216121
52 0.049650 -0.064080 0.309504
53 0.003222 0.074405 0.222109
54 -0.047010 -0.071634 0.308926
55 -0.012480 0.052501 0.449106
56 -0.049574 -0.054805 0.460517
57 0.005989 0.046254 0.388265
58 0.040681 -0.063316 0.389875
59 -0.000089 0.026404 0.310845
60 0.005432 -0.034706 0.246200
61 -0.009876 0.036520 0.110632
62 -0.003620 -0.002031 0.035093
63 0.023631 0.036995 0.086316
64 0.070217 -0.011241 -0.048414
65 -0.005041 0.033600 0.092604
66 -0.059698 -0.015211 -0.031473
67 -0.006354 -0.091310 -0.072287
68 -0.001368 0.087385 -0.117255
69 -0.020290 -0.090590 -0.076859
70 -0.013789 0.022618 -0.047091
71 0.030239 -0.087999 -0.087348
72 0.017907 0.031821 -0.053105
73 0.001001 -0.000248 -0.057362
74 -0.001441 0.012786 -0.023128
75 -0.000432 -0.001553 -0.048122
76 -0.006661 0.015388 -0.002537
77 0.003924 -0.002110 -0.053128
78 0.012918 0.013797 -0.013335
79 0.001144 0.014849 0.011490
80 0.000628 -0.020992 0.022654
81 0.003799 0.014535 -0.003359
82 0.003710 -0.010642 0.007658
83 -0.002274 0.014572 0.003551
84 -0.002788 -0.013503 0.015577
85 -0.001940 0.031258 0.102372
86 -0.003029 0.037837 0.086382
87 -0.002356 0.034993 0.105489
88 -0.004183 0.035706 0.074498
89 0.002185 0.029279 0.108963
90 0.004237 0.037209 0.091360
91 -0.002742 -0.025251 -0.100565
92 -0.005151 -0.006872 -0.106315
93 0.000924 -0.024456 -0.102765
94 0.001385 -0.008703 -0.103430
95 0.000894 -0.028124 -0.109508
96 0.003233 -0.001916 -0.103443
97 0.000284 0.023656 0.152884
98 0.001127 0.020858 0.159730
99 0.000487 0.023875 0.152108
100 0.001282 0.020937 0.158238
101 -0.000261 0.022762 0.151955
102 -0.000773 0.020360 0.158880
103 0.002021 -0.015228 0.014562
104 0.002079 -0.020592 0.014209
105 -0.001842 -0.014476 0.014430
106 -0.001805 -0.019876 0.013548
107 0.000176 -0.013441 0.015455
108 0.000906 -0.019131 0.016994
109 0.000664 -0.169859 -0.167838
110 0.000756 -0.169620 -0.171849
111 -0.000752 -0.168919 -0.168088
112 -0.000816 -0.169031 -0.171318
113 -0.000979 -0.168385 -0.168580
114 -0.000859 -0.170079 -0.171058
115 -0.001115 0.067584 -0.202843
116 -0.001791 0.071301 -0.203755
117 0.000373 0.067230 -0.201707
118 -0.000033 0.069534 -0.204760
119 0.000438 0.065065 -0.204155
120 -0.000039 0.070829 -0.204256
121 -0.000362 0.067586 -0.341499
122 -0.000356 0.066446 -0.338248
123 0.000023 0.068534 -0.336225
124 0.000273 0.067359 -0.335077
125 0.000241 0.066946 -0.349427
126 0.000314 0.065092 -0.349602
127 -0.000058 -0.030021 -0.205875
128 0.000009 -0.030634 -0.208128
129 0.000038 -0.030876 -0.210817
130 -0.000041 -0.031110 -0.210320
131 0.000036 -0.028901 -0.197571
132 -0.000033 -0.029021 -0.196517
133 0.063583 -0.443358 -1.303880
134 -0.140127 -0.444670 -1.441413
----------------------------------------
Tot 0.078513 -0.182346 -1.038848
----------------------------------------
Max 2.505719
Res 0.274609 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.505719 constrained
Stress-tensor-Voigt (kbar): -18.50 -18.05 -11.96 -0.04 0.12 0.01
(Free)E + p*V (eV/cell) -118027.8835
Target enthalpy (eV/cell) -118081.3796
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 2.601 1.531 0.003 0.188 0.319 0.218 0.023 0.061 0.038
0.034 0.045 0.046 0.054 0.042
134 2.587 1.481 0.003 0.194 0.320 0.223 0.027 0.065 0.041
0.038 0.045 0.049 0.057 0.045
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.690 1.854 -0.026 1.645 1.708 1.728 -0.076 -0.085 -0.084
0.005 0.005 0.004 0.005 0.007
2 6.767 1.845 -0.028 1.674 1.900 1.649 -0.084 -0.143 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.743 1.848 -0.027 1.658 1.901 1.623 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.707 1.857 -0.030 1.705 1.729 1.672 -0.084 -0.092 -0.078
0.007 0.005 0.004 0.005 0.006
5 6.743 1.848 -0.027 1.657 1.902 1.623 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.704 1.857 -0.029 1.706 1.724 1.671 -0.084 -0.092 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.778 1.845 -0.030 1.660 1.909 1.672 -0.078 -0.148 -0.082
0.007 0.006 0.004 0.006 0.007
8 6.762 1.846 -0.029 1.654 1.906 1.650 -0.080 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.697 1.855 -0.027 1.646 1.718 1.726 -0.076 -0.087 -0.085
0.005 0.005 0.004 0.005 0.007
10 6.767 1.845 -0.028 1.674 1.900 1.649 -0.084 -0.143 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.753 1.852 -0.029 1.674 1.902 1.617 -0.077 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.691 1.855 -0.034 1.744 1.718 1.634 -0.093 -0.082 -0.080
0.007 0.005 0.006 0.005 0.006
25 6.798 1.858 -0.040 1.755 1.750 1.747 -0.101 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.807 1.858 -0.042 1.754 1.759 1.756 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.040 1.755 1.751 1.747 -0.101 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
28 6.807 1.858 -0.042 1.754 1.758 1.756 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.822 1.857 -0.044 1.771 1.768 1.752 -0.106 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.799 1.857 -0.040 1.750 1.752 1.753 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
31 6.802 1.859 -0.041 1.757 1.758 1.744 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.862 1.857 -0.049 1.800 1.751 1.793 -0.117 -0.096 -0.116
0.007 0.009 0.007 0.009 0.007
33 6.802 1.859 -0.041 1.757 1.758 1.745 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.854 1.857 -0.048 1.794 1.754 1.787 -0.115 -0.099 -0.113
0.007 0.009 0.006 0.008 0.007
35 6.803 1.859 -0.042 1.757 1.757 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
36 6.809 1.857 -0.041 1.762 1.756 1.753 -0.103 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
49 6.818 1.855 -0.041 1.765 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.826 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.769 1.759 1.768 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.758 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.820 1.855 -0.042 1.762 1.761 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.762 1.761 1.763 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.769 1.759 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.166 0.356 0.229 1.963 1.977 1.966 1.980 1.959 0.009
0.007 0.009 0.007 0.009 0.235 0.233 0.225
14 11.146 0.324 0.247 1.960 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.237 0.238
15 11.166 0.355 0.230 1.963 1.977 1.966 1.980 1.959 0.009
0.007 0.009 0.007 0.009 0.235 0.234 0.226
16 11.146 0.324 0.246 1.960 1.979 1.962 1.974 1.958 0.009
0.007 0.010 0.008 0.010 0.223 0.237 0.238
17 11.171 0.351 0.232 1.965 1.973 1.973 1.980 1.968 0.008
0.008 0.009 0.006 0.007 0.242 0.237 0.213
18 11.162 0.346 0.235 1.955 1.980 1.966 1.976 1.967 0.009
0.006 0.009 0.008 0.009 0.216 0.239 0.241
19 11.137 0.320 0.249 1.949 1.975 1.962 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
20 11.136 0.223 0.347 1.975 1.976 1.945 1.976 1.975 0.007
0.007 0.004 0.007 0.007 0.240 0.215 0.231
21 11.137 0.320 0.249 1.949 1.975 1.962 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.231
22 11.143 0.227 0.343 1.974 1.976 1.948 1.976 1.974 0.007
0.007 0.004 0.007 0.007 0.240 0.220 0.232
23 11.134 0.318 0.251 1.951 1.975 1.962 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.231
24 11.165 0.346 0.231 1.970 1.977 1.966 1.979 1.963 0.008
0.007 0.009 0.006 0.008 0.230 0.237 0.227
37 11.188 0.369 0.219 1.976 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.236
38 11.170 0.347 0.230 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.229
39 11.172 0.335 0.237 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.229 0.236
40 11.179 0.359 0.224 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.171 0.333 0.239 1.975 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.229 0.237
42 11.180 0.359 0.224 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.184 0.365 0.221 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.172 0.342 0.234 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.228
45 11.175 0.352 0.228 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
46 11.165 0.324 0.243 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.229 0.226
47 11.183 0.364 0.222 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
48 11.172 0.342 0.233 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.229
61 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
67 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
68 11.174 0.342 0.231 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
70 11.172 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 0.228 0.230
71 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0434
* Maximum dynamic memory allocated = 279 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.47864736 0.43240363 0.37990220 2 1 O
0.48345944 0.91791432 0.37500218 2 2 O
0.98504321 0.16985445 0.37596454 2 3 O
0.99475155 0.66693234 0.37805445 2 4 O
0.65026824 0.16990650 0.37599176 2 5 O
0.63959287 0.66671298 0.37796327 2 6 O
0.81763152 0.42161778 0.37672337 2 7 O
0.81766811 0.92038814 0.37474832 2 8 O
0.15621108 0.43142843 0.37984827 2 9 O
0.15187765 0.91791218 0.37509954 2 10 O
0.31774658 0.16764175 0.37617504 2 11 O
0.31896115 0.65806713 0.38224007 2 12 O
0.65105722 0.33754798 0.36763589 3 13 Zn
0.65117767 0.83989141 0.36539762 3 14 Zn
0.98437782 0.33757468 0.36763776 3 15 Zn
0.98420264 0.83980456 0.36544045 3 16 Zn
0.31746509 0.33050514 0.36479526 3 17 Zn
0.31764866 0.83641728 0.36688496 3 18 Zn
0.48469925 0.08621720 0.36572537 3 19 Zn
0.48897511 0.58226327 0.35873160 3 20 Zn
0.15073032 0.08618032 0.36574274 3 21 Zn
0.14721364 0.58238146 0.35914366 3 22 Zn
0.81765022 0.08800547 0.36570732 3 23 Zn
0.81767542 0.58525160 0.36540656 3 24 Zn
0.64968528 0.33114989 0.32390239 2 25 O
0.65079165 0.82813035 0.32262976 2 26 O
0.98563202 0.33121855 0.32391095 2 27 O
0.98460422 0.82822927 0.32269280 2 28 O
0.31775531 0.33077912 0.32228360 2 29 O
0.31769471 0.82568288 0.32386581 2 30 O
0.48426955 0.08078874 0.32225610 2 31 O
0.48244551 0.58076380 0.32005668 2 32 O
0.15124656 0.08069567 0.32228937 2 33 O
0.15298957 0.58079359 0.32073282 2 34 O
0.81761193 0.08110780 0.32224317 2 35 O
0.81751437 0.58124867 0.32276618 2 36 O
0.81772547 0.41141242 0.30964070 3 37 Zn
0.81775264 0.91334787 0.30940198 3 38 Zn
0.14973387 0.41093574 0.30893236 3 39 Zn
0.15201868 0.91276949 0.30959005 3 40 Zn
0.48562841 0.41070240 0.30889651 3 41 Zn
0.48335015 0.91280427 0.30960078 3 42 Zn
0.65102888 0.16397156 0.30892698 3 43 Zn
0.65256722 0.66378837 0.30817700 3 44 Zn
0.31773900 0.16219417 0.30842180 3 45 Zn
0.31746250 0.66494818 0.30724566 3 46 Zn
0.98441809 0.16401808 0.30904526 3 47 Zn
0.98299886 0.66368887 0.30833077 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
0.16046371 0.58861998 0.41085523 1 133 Al
0.46903700 0.58969198 0.40990397 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 6
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -8.1998 D
Electric field for dipole correction = -0.000000 0.000000 0.002266 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118084.1192 -118081.9342 -118082.0365 0.7514 -4.7047
Dipole moment in unit cell = -0.0000 0.0000 36.7329 D
Electric field for dipole correction = 0.000000 -0.000000 -0.010153 Ry/Bohr/e
siesta: 2 -118382.0908 -118063.6750 -118063.6953 4.9907 -0.2933
Dipole moment in unit cell = 0.0000 -0.0000 -7.4626 D
Electric field for dipole correction = -0.000000 0.000000 0.002063 Ry/Bohr/e
siesta: 3 -118083.3898 -118081.9186 -118082.0915 0.5371 -4.7736
Dipole moment in unit cell = 0.0000 -0.0000 -6.5747 D
Electric field for dipole correction = -0.000000 0.000000 0.001817 Ry/Bohr/e
siesta: 4 -118082.9354 -118081.8871 -118081.9342 0.3768 -4.7850
Dipole moment in unit cell = 0.0000 -0.0000 -6.0598 D
Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e
siesta: 5 -118082.7729 -118081.8674 -118081.9308 0.3373 -4.7658
Dipole moment in unit cell = 0.0000 -0.0000 -4.7740 D
Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e
siesta: 6 -118082.5136 -118081.7905 -118081.8571 0.0994 -4.7110
Dipole moment in unit cell = 0.0000 -0.0000 -5.5452 D
Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e
siesta: 7 -118082.6374 -118081.8437 -118081.9539 0.2892 -4.7463
Dipole moment in unit cell = 0.0000 -0.0000 -5.3657 D
Electric field for dipole correction = -0.000000 0.000000 0.001483 Ry/Bohr/e
siesta: 8 -118082.5773 -118081.8400 -118081.9070 0.2547 -4.7479
Dipole moment in unit cell = 0.0000 -0.0000 -4.8721 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 9 -118082.4802 -118081.8134 -118081.8766 0.1340 -4.7327
Dipole moment in unit cell = 0.0000 -0.0000 -4.9039 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 10 -118082.4834 -118081.8163 -118081.8905 0.1467 -4.7342
Dipole moment in unit cell = 0.0000 -0.0000 -4.8658 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 11 -118082.4679 -118081.8259 -118081.8976 0.1263 -4.7398
Dipole moment in unit cell = 0.0000 -0.0000 -4.5937 D
Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 12 -118082.4217 -118081.8229 -118081.8948 0.0873 -4.7507
Dipole moment in unit cell = 0.0000 -0.0000 -4.5997 D
Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 13 -118082.4186 -118081.8346 -118081.9403 0.0578 -4.7559
Dipole moment in unit cell = 0.0000 -0.0000 -4.6798 D
Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 14 -118082.4410 -118081.8929 -118081.9958 0.1120 -4.7838
Dipole moment in unit cell = 0.0000 -0.0000 -4.6926 D
Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 15 -118082.4453 -118081.9288 -118082.0081 0.1152 -4.7922
Dipole moment in unit cell = 0.0000 -0.0000 -4.9152 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 16 -118082.4415 -118082.0006 -118082.0774 0.0899 -4.7661
Dipole moment in unit cell = 0.0000 -0.0000 -4.9018 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 17 -118082.4385 -118082.0083 -118082.0837 0.0795 -4.7670
Dipole moment in unit cell = 0.0000 -0.0000 -4.8291 D
Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e
siesta: 18 -118082.4238 -118082.0177 -118082.0969 0.0322 -4.7661
Dipole moment in unit cell = 0.0000 -0.0000 -4.8627 D
Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 19 -118082.4246 -118082.0640 -118082.1547 0.0567 -4.7712
Dipole moment in unit cell = 0.0000 -0.0000 -4.8587 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 20 -118082.4211 -118082.0803 -118082.1645 0.0365 -4.7690
Dipole moment in unit cell = 0.0000 -0.0000 -4.8557 D
Electric field for dipole correction = -0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 21 -118082.4207 -118082.1235 -118082.2118 0.0484 -4.7701
Dipole moment in unit cell = 0.0000 -0.0000 -4.7899 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 22 -118082.4185 -118082.1442 -118082.2315 0.0323 -4.7747
Dipole moment in unit cell = 0.0000 -0.0000 -4.7853 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 23 -118082.4147 -118082.1559 -118082.2447 0.0147 -4.7715
Dipole moment in unit cell = 0.0000 -0.0000 -4.8131 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 24 -118082.4179 -118082.2195 -118082.3118 0.0282 -4.7676
Dipole moment in unit cell = 0.0000 -0.0000 -4.7137 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 25 -118082.4141 -118082.2704 -118082.3588 0.0124 -4.7716
Dipole moment in unit cell = 0.0000 -0.0000 -4.7164 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 26 -118082.4145 -118082.2723 -118082.3646 0.0100 -4.7716
Dipole moment in unit cell = 0.0000 -0.0000 -4.7057 D
Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: 27 -118082.4145 -118082.3075 -118082.3993 0.0105 -4.7711
Dipole moment in unit cell = 0.0000 -0.0000 -4.7376 D
Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 28 -118082.4166 -118082.3199 -118082.4114 0.0075 -4.7687
Dipole moment in unit cell = 0.0000 -0.0000 -4.7350 D
Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 29 -118082.4164 -118082.3336 -118082.4227 0.0065 -4.7680
Dipole moment in unit cell = 0.0000 -0.0000 -4.7333 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 30 -118082.4157 -118082.3414 -118082.4307 0.0033 -4.7674
Dipole moment in unit cell = 0.0000 -0.0000 -4.7328 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 31 -118082.4156 -118082.3490 -118082.4390 0.0030 -4.7681
Dipole moment in unit cell = 0.0000 -0.0000 -4.7430 D
Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 32 -118082.4164 -118082.3678 -118082.4578 0.0051 -4.7690
Dipole moment in unit cell = 0.0000 -0.0000 -4.7398 D
Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 33 -118082.4159 -118082.3765 -118082.4657 0.0023 -4.7693
Dipole moment in unit cell = 0.0000 -0.0000 -4.7177 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 34 -118082.4154 -118082.3980 -118082.4875 0.0018 -4.7719
Dipole moment in unit cell = 0.0000 -0.0000 -4.7247 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 35 -118082.4158 -118082.3990 -118082.4893 0.0011 -4.7714
Dipole moment in unit cell = 0.0000 -0.0000 -4.7233 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 36 -118082.4155 -118082.3977 -118082.4874 0.0009 -4.7717
Dipole moment in unit cell = 0.0000 -0.0000 -4.7305 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 37 -118082.4158 -118082.3967 -118082.4866 0.0016 -4.7711
Dipole moment in unit cell = 0.0000 -0.0000 -4.7289 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 38 -118082.4157 -118082.3966 -118082.4864 0.0015 -4.7714
Dipole moment in unit cell = 0.0000 -0.0000 -4.7299 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 39 -118082.4158 -118082.3968 -118082.4867 0.0016 -4.7714
Dipole moment in unit cell = 0.0000 -0.0000 -4.7307 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 40 -118082.4157 -118082.3987 -118082.4885 0.0015 -4.7714
Dipole moment in unit cell = 0.0000 -0.0000 -4.7319 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 41 -118082.4157 -118082.4067 -118082.4965 0.0010 -4.7712
Dipole moment in unit cell = 0.0000 -0.0000 -4.7320 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 42 -118082.4158 -118082.4084 -118082.4982 0.0009 -4.7711
Dipole moment in unit cell = 0.0000 -0.0000 -4.7308 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 43 -118082.4158 -118082.4108 -118082.5006 0.0005 -4.7706
Dipole moment in unit cell = 0.0000 -0.0000 -4.7306 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: E_KS(eV) = -118082.4151
siesta: Atomic forces (eV/Ang):
1 -0.002952 0.691063 1.044115
2 0.100007 0.103032 0.238914
3 0.070668 0.063196 0.028878
4 0.825236 -0.428859 1.131788
5 -0.070266 0.065115 0.030766
6 -0.758165 -0.389562 1.127019
7 0.002495 0.078160 0.186661
8 -0.002282 -0.094499 0.105370
9 -0.029214 0.701977 1.037158
10 -0.087830 0.087442 0.243331
11 -0.000808 0.175056 0.047149
12 0.039670 -0.400430 1.252480
13 -0.074156 0.040350 0.120381
14 -0.029940 -0.424834 0.160926
15 0.055842 0.027133 0.108338
16 0.031548 -0.399867 0.157462
17 0.016189 0.214634 0.669237
18 0.005825 -0.025273 0.030085
19 -0.007391 -0.011164 0.032747
20 0.003960 -0.028547 -0.270799
21 0.006923 -0.013495 0.033286
22 0.054623 -0.018884 0.066206
23 0.000857 0.008664 0.025112
24 -0.015681 0.342086 0.427612
25 -0.019683 0.072347 0.080895
26 -0.005793 -0.065261 0.084247
27 0.028795 0.076918 0.074347
28 0.010244 -0.071684 0.080625
29 -0.014553 0.107224 0.381653
30 -0.002928 -0.033124 0.023398
31 -0.001008 -0.013913 -0.010546
32 0.058644 -0.033285 -0.771008
33 0.006400 -0.011159 -0.010854
34 -0.046150 -0.041538 -1.096197
35 0.000588 -0.000462 -0.013494
36 0.011126 0.059470 0.215160
37 -0.006595 0.045017 -0.016522
38 -0.006634 -0.019003 0.015315
39 0.053285 -0.151067 -0.243485
40 -0.014447 -0.015603 -0.016630
41 -0.040420 -0.172399 -0.270022
42 0.020086 -0.022999 -0.016654
43 -0.007968 -0.005577 -0.001069
44 0.149139 0.084953 -0.441882
45 -0.008758 0.071200 0.038555
46 -0.034117 0.343496 -0.338844
47 0.006673 -0.011096 -0.003683
48 -0.130615 0.062063 -0.350477
49 -0.000583 0.028357 0.420451
50 -0.000473 -0.057825 0.212380
51 -0.002663 0.044986 0.137498
52 0.047384 -0.074271 0.325179
53 0.003228 0.025266 0.096579
54 -0.046019 -0.079910 0.322965
55 -0.011802 0.056330 0.458636
56 -0.005267 -0.032406 0.347573
57 0.006494 0.052143 0.395156
58 0.013516 -0.052601 0.317394
59 -0.001303 0.035134 0.328663
60 -0.012028 0.013200 0.031576
61 -0.010501 0.042615 0.100736
62 -0.010079 -0.006015 -0.009036
63 0.027360 0.043328 0.073778
64 0.055045 -0.021499 -0.027026
65 -0.008128 0.039509 0.080320
66 -0.038013 -0.019987 -0.033668
67 0.001972 -0.082782 -0.097093
68 -0.001209 0.073439 -0.144673
69 -0.011888 -0.096710 -0.097856
70 -0.014349 0.032271 -0.074295
71 0.013503 -0.090124 -0.106615
72 0.018410 0.034478 -0.079868
73 0.001312 -0.002031 -0.053015
74 -0.000009 0.012629 -0.014783
75 -0.000966 -0.002969 -0.041671
76 -0.004015 0.016549 0.001829
77 0.004143 -0.003534 -0.046499
78 0.008922 0.013937 -0.006904
79 -0.000593 0.014375 0.011257
80 0.000474 -0.017280 0.024758
81 0.001747 0.015930 0.001412
82 0.003765 -0.011677 0.016064
83 0.001508 0.015454 0.005692
84 -0.002670 -0.013160 0.021933
85 -0.002351 0.031675 0.100798
86 -0.002208 0.037276 0.081477
87 -0.002097 0.036795 0.103087
88 -0.003425 0.036036 0.074557
89 0.002342 0.030415 0.107686
90 0.002643 0.036868 0.088141
91 -0.001350 -0.026683 -0.101747
92 -0.003279 -0.006906 -0.108778
93 0.000162 -0.026252 -0.105403
94 0.000699 -0.007311 -0.105591
95 0.000276 -0.029195 -0.109070
96 0.002036 -0.002152 -0.105734
97 0.000235 0.023297 0.152658
98 0.000951 0.020831 0.159789
99 0.000554 0.023840 0.152091
100 0.001109 0.021153 0.158856
101 -0.000287 0.022577 0.151704
102 -0.000436 0.020511 0.159195
103 0.002174 -0.014831 0.014507
104 0.002197 -0.021075 0.014640
105 -0.001755 -0.014315 0.014182
106 -0.001560 -0.020196 0.013517
107 -0.000061 -0.013215 0.015367
108 0.000523 -0.019474 0.017233
109 0.000625 -0.169596 -0.167577
110 0.000695 -0.169864 -0.171583
111 -0.000617 -0.168612 -0.167844
112 -0.000676 -0.169243 -0.171207
113 -0.001076 -0.168074 -0.168171
114 -0.000940 -0.170356 -0.171051
115 -0.001055 0.067428 -0.202548
116 -0.001679 0.071461 -0.203697
117 0.000242 0.067057 -0.201257
118 -0.000239 0.069697 -0.204560
119 0.000507 0.064968 -0.203637
120 0.000053 0.071018 -0.203863
121 -0.000353 0.067615 -0.342081
122 -0.000346 0.066388 -0.338727
123 0.000026 0.068522 -0.336758
124 0.000278 0.067312 -0.335526
125 0.000203 0.066986 -0.349991
126 0.000291 0.065086 -0.350055
127 -0.000055 -0.029928 -0.205564
128 0.000005 -0.030582 -0.207809
129 0.000041 -0.030791 -0.210501
130 -0.000040 -0.031052 -0.210017
131 0.000030 -0.028806 -0.197257
132 -0.000030 -0.028960 -0.196203
133 0.130234 -0.463258 -1.940655
134 -0.194984 -0.459104 -1.986731
----------------------------------------
Tot 0.094929 -0.602863 -0.175828
----------------------------------------
Max 1.986731
Res 0.248724 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.986731 constrained
Stress-tensor-Voigt (kbar): -17.60 -17.57 -10.72 -0.06 0.28 0.02
(Free)E + p*V (eV/cell) -118031.9016
Target enthalpy (eV/cell) -118082.5048
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 2.549 1.408 0.003 0.200 0.334 0.220 0.033 0.064 0.046
0.042 0.046 0.050 0.055 0.047
134 2.525 1.351 0.004 0.205 0.328 0.225 0.038 0.069 0.050
0.046 0.047 0.053 0.058 0.051
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.688 1.849 -0.024 1.661 1.671 1.746 -0.078 -0.076 -0.087
0.005 0.005 0.004 0.005 0.007
2 6.771 1.845 -0.029 1.683 1.899 1.646 -0.084 -0.144 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.744 1.849 -0.027 1.666 1.897 1.621 -0.077 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.690 1.857 -0.027 1.722 1.682 1.675 -0.085 -0.082 -0.078
0.007 0.005 0.004 0.005 0.006
5 6.744 1.849 -0.027 1.666 1.898 1.621 -0.077 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.689 1.857 -0.027 1.723 1.678 1.675 -0.085 -0.082 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.783 1.846 -0.030 1.669 1.910 1.670 -0.080 -0.150 -0.081
0.006 0.006 0.004 0.006 0.006
8 6.763 1.846 -0.029 1.661 1.903 1.648 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.692 1.851 -0.026 1.660 1.681 1.742 -0.078 -0.078 -0.087
0.005 0.005 0.004 0.005 0.007
10 6.771 1.846 -0.029 1.683 1.899 1.646 -0.084 -0.144 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.756 1.852 -0.030 1.676 1.904 1.617 -0.076 -0.140 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.674 1.847 -0.028 1.754 1.706 1.614 -0.092 -0.081 -0.072
0.007 0.005 0.005 0.005 0.005
25 6.799 1.858 -0.040 1.759 1.749 1.745 -0.102 -0.106 -0.097
0.006 0.008 0.006 0.007 0.006
26 6.809 1.858 -0.042 1.754 1.757 1.759 -0.101 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.041 1.759 1.750 1.745 -0.102 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
28 6.809 1.858 -0.042 1.755 1.757 1.759 -0.101 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.818 1.857 -0.043 1.775 1.761 1.748 -0.107 -0.108 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.801 1.858 -0.041 1.751 1.748 1.759 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.804 1.859 -0.042 1.757 1.759 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.855 1.859 -0.050 1.797 1.750 1.788 -0.115 -0.100 -0.113
0.008 0.009 0.006 0.008 0.007
33 6.804 1.859 -0.042 1.757 1.759 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.855 1.858 -0.049 1.798 1.749 1.789 -0.115 -0.099 -0.114
0.008 0.009 0.006 0.008 0.007
35 6.805 1.859 -0.042 1.757 1.758 1.748 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.809 1.857 -0.041 1.768 1.749 1.754 -0.104 -0.106 -0.101
0.007 0.008 0.006 0.007 0.006
49 6.819 1.854 -0.041 1.766 1.753 1.766 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.770 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.770 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.769 1.753 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.856 -0.041 1.759 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.764 1.763 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.764 1.761 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.763 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 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 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.177 0.368 0.222 1.966 1.978 1.968 1.981 1.963 0.009
0.007 0.009 0.006 0.009 0.236 0.233 0.223
14 11.157 0.337 0.239 1.961 1.980 1.964 1.974 1.962 0.009
0.007 0.009 0.008 0.009 0.221 0.237 0.240
15 11.176 0.365 0.223 1.966 1.978 1.968 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.236 0.233 0.224
16 11.156 0.336 0.239 1.961 1.980 1.963 1.974 1.963 0.009
0.007 0.009 0.008 0.009 0.221 0.237 0.240
17 11.187 0.379 0.218 1.968 1.975 1.974 1.982 1.969 0.007
0.008 0.009 0.005 0.007 0.242 0.236 0.206
18 11.173 0.359 0.229 1.956 1.981 1.967 1.975 1.969 0.008
0.006 0.009 0.008 0.009 0.214 0.239 0.242
19 11.141 0.322 0.247 1.949 1.976 1.963 1.973 1.963 0.010
0.008 0.011 0.009 0.011 0.233 0.236 0.231
20 11.155 0.259 0.331 1.976 1.976 1.950 1.976 1.977 0.006
0.007 0.005 0.007 0.006 0.239 0.210 0.230
21 11.141 0.322 0.247 1.949 1.976 1.963 1.973 1.963 0.010
0.008 0.011 0.009 0.011 0.233 0.236 0.231
22 11.153 0.257 0.331 1.976 1.976 1.950 1.976 1.977 0.006
0.007 0.005 0.007 0.006 0.238 0.212 0.229
23 11.137 0.319 0.249 1.951 1.975 1.962 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.231
24 11.189 0.382 0.212 1.974 1.979 1.969 1.980 1.967 0.007
0.007 0.009 0.005 0.007 0.230 0.236 0.225
37 11.191 0.374 0.216 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.227 0.226 0.236
38 11.173 0.351 0.228 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.229
39 11.170 0.327 0.242 1.975 1.980 1.973 1.979 1.975 0.005
0.004 0.006 0.005 0.006 0.224 0.231 0.237
40 11.182 0.362 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
41 11.168 0.323 0.245 1.975 1.980 1.973 1.979 1.974 0.005
0.004 0.006 0.005 0.006 0.224 0.231 0.237
42 11.182 0.362 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
43 11.186 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
44 11.169 0.331 0.239 1.976 1.980 1.974 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.229 0.228
45 11.178 0.356 0.225 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
46 11.149 0.296 0.258 1.975 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.232 0.231 0.226
47 11.185 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
48 11.170 0.334 0.237 1.976 1.980 1.974 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.229 0.228
61 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.170 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.318 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.227 0.232
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
68 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
70 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 = 1128.000
* Maximum dynamic memory allocated = 285 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.47913355 0.43857764 0.38092962 2 1 O
0.48378920 0.91805653 0.37526933 2 2 O
0.98513534 0.16976507 0.37602563 2 3 O
1.00053478 0.66511387 0.37955885 2 4 O
0.65016580 0.16974458 0.37605725 2 5 O
0.63340230 0.66472111 0.37946269 2 6 O
0.81769404 0.42104680 0.37703242 2 7 O
0.81772186 0.92040637 0.37490210 2 8 O
0.15558941 0.43696561 0.38086789 2 9 O
0.15153139 0.91800499 0.37536512 2 10 O
0.31774790 0.16796943 0.37624774 2 11 O
0.31983694 0.65561761 0.38407373 2 12 O
0.65114676 0.33769593 0.36762140 3 13 Zn
0.65099796 0.83978670 0.36529806 3 14 Zn
0.98427361 0.33764755 0.36762076 3 15 Zn
0.98438329 0.83972187 0.36533397 3 16 Zn
0.31747180 0.33163145 0.36536701 3 17 Zn
0.31768876 0.83881738 0.36656465 3 18 Zn
0.48468723 0.08594999 0.36570905 3 19 Zn
0.48998410 0.58044304 0.35789762 3 20 Zn
0.15074582 0.08591589 0.36572666 3 21 Zn
0.14686523 0.58062129 0.35793564 3 22 Zn
0.81764960 0.08792132 0.36569524 3 23 Zn
0.81764046 0.58547219 0.36536192 3 24 Zn
0.64934506 0.33170106 0.32392994 2 25 O
0.65068138 0.82740503 0.32270998 2 26 O
0.98593390 0.33171651 0.32393557 2 27 O
0.98467790 0.82754823 0.32277414 2 28 O
0.31778673 0.33157689 0.32251278 2 29 O
0.31771810 0.82485417 0.32390029 2 30 O
0.48417890 0.08076032 0.32224815 2 31 O
0.48177224 0.58080035 0.31798591 2 32 O
0.15131639 0.08066937 0.32228321 2 33 O
0.15365682 0.58090649 0.31931202 2 34 O
0.81761945 0.08105851 0.32222677 2 35 O
0.81747402 0.58174917 0.32296667 2 36 O
0.81775281 0.41126015 0.30958145 3 37 Zn
0.81777011 0.91349459 0.30937154 3 38 Zn
0.14964319 0.41016434 0.30874000 3 39 Zn
0.15192694 0.91294765 0.30955067 3 40 Zn
0.48566645 0.40975479 0.30866945 3 41 Zn
0.48344855 0.91299456 0.30955595 3 42 Zn
0.65103549 0.16384320 0.30890809 3 43 Zn
0.65340799 0.66435649 0.30783300 3 44 Zn
0.31775148 0.16209297 0.30838965 3 45 Zn
0.31730562 0.66588590 0.30688352 3 46 Zn
0.98441344 0.16390127 0.30901958 3 47 Zn
0.98233648 0.66421092 0.30803359 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
0.16063764 0.58615132 0.41001582 1 133 Al
0.46823298 0.58727181 0.40917609 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -7.9716 D
Electric field for dipole correction = -0.000000 0.000000 0.002203 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118084.8260 -118083.0654 -118083.1551 0.6790 -4.6671
Dipole moment in unit cell = -0.0000 0.0000 33.7562 D
Electric field for dipole correction = 0.000000 -0.000000 -0.009330 Ry/Bohr/e
siesta: 2 -118327.1646 -118066.5431 -118066.5550 3.8376 -0.6295
Dipole moment in unit cell = 0.0000 -0.0000 -7.2080 D
Electric field for dipole correction = -0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: 3 -118084.0698 -118083.0401 -118083.2025 0.4605 -4.7143
Dipole moment in unit cell = 0.0000 -0.0000 -6.2586 D
Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e
siesta: 4 -118083.6429 -118082.9911 -118083.0313 0.2518 -4.7342
Dipole moment in unit cell = 0.0000 -0.0000 -6.0212 D
Electric field for dipole correction = -0.000000 0.000000 0.001664 Ry/Bohr/e
siesta: 5 -118083.5913 -118082.9834 -118083.0592 0.2368 -4.7379
Dipole moment in unit cell = 0.0000 -0.0000 -4.8869 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 6 -118083.4356 -118082.9349 -118083.0099 0.1621 -4.7351
Dipole moment in unit cell = 0.0000 -0.0000 -4.7475 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 7 -118083.4189 -118082.9269 -118082.9976 0.1448 -4.7267
Dipole moment in unit cell = 0.0000 -0.0000 -4.3716 D
Electric field for dipole correction = -0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 8 -118083.3604 -118082.8939 -118082.9649 0.0705 -4.6763
Dipole moment in unit cell = 0.0000 -0.0000 -4.5914 D
Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 9 -118083.3652 -118082.9146 -118083.0048 0.0763 -4.6895
Dipole moment in unit cell = 0.0000 -0.0000 -4.4628 D
Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e
siesta: 10 -118083.3498 -118082.9085 -118082.9831 0.0576 -4.6868
Dipole moment in unit cell = 0.0000 -0.0000 -4.5306 D
Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 11 -118083.3494 -118082.9207 -118082.9993 0.0624 -4.7024
Dipole moment in unit cell = 0.0000 -0.0000 -4.4640 D
Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e
siesta: 12 -118083.3445 -118082.9324 -118083.0054 0.0521 -4.7256
Dipole moment in unit cell = 0.0000 -0.0000 -4.4176 D
Electric field for dipole correction = -0.000000 0.000000 0.001221 Ry/Bohr/e
siesta: 13 -118083.3472 -118082.9591 -118083.0300 0.0465 -4.7637
Dipole moment in unit cell = 0.0000 -0.0000 -4.5211 D
Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e
siesta: 14 -118083.3457 -118082.9747 -118083.0453 0.0466 -4.7619
Dipole moment in unit cell = 0.0000 -0.0000 -4.6711 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 15 -118083.3454 -118083.0062 -118083.0769 0.0482 -4.7537
Dipole moment in unit cell = 0.0000 -0.0000 -4.7211 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 16 -118083.3422 -118083.0421 -118083.1142 0.0344 -4.7437
Dipole moment in unit cell = 0.0000 -0.0000 -4.6445 D
Electric field for dipole correction = -0.000000 0.000000 0.001284 Ry/Bohr/e
siesta: 17 -118083.3402 -118083.0404 -118083.1108 0.0272 -4.7401
Dipole moment in unit cell = 0.0000 -0.0000 -4.6052 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 18 -118083.3398 -118083.0419 -118083.1123 0.0263 -4.7412
Dipole moment in unit cell = 0.0000 -0.0000 -4.5740 D
Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 19 -118083.3328 -118083.0897 -118083.1606 0.0214 -4.7523
Dipole moment in unit cell = 0.0000 -0.0000 -4.6632 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 20 -118083.3326 -118083.1177 -118083.1901 0.0240 -4.7518
Dipole moment in unit cell = 0.0000 -0.0000 -4.5918 D
Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 21 -118083.3314 -118083.1599 -118083.2320 0.0227 -4.7648
Dipole moment in unit cell = 0.0000 -0.0000 -4.5631 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 22 -118083.3295 -118083.1959 -118083.2685 0.0194 -4.7560
Dipole moment in unit cell = 0.0000 -0.0000 -4.5639 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 23 -118083.3293 -118083.1946 -118083.2680 0.0158 -4.7543
Dipole moment in unit cell = 0.0000 -0.0000 -4.5546 D
Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 24 -118083.3291 -118083.1973 -118083.2708 0.0133 -4.7559
Dipole moment in unit cell = 0.0000 -0.0000 -4.5607 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 25 -118083.3291 -118083.2238 -118083.2972 0.0083 -4.7495
Dipole moment in unit cell = 0.0000 -0.0000 -4.5688 D
Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 26 -118083.3297 -118083.2402 -118083.3133 0.0088 -4.7511
Dipole moment in unit cell = 0.0000 -0.0000 -4.5533 D
Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 27 -118083.3292 -118083.2533 -118083.3258 0.0047 -4.7481
Dipole moment in unit cell = 0.0000 -0.0000 -4.5676 D
Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 28 -118083.3294 -118083.2638 -118083.3365 0.0042 -4.7446
Dipole moment in unit cell = 0.0000 -0.0000 -4.5697 D
Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 29 -118083.3293 -118083.2792 -118083.3516 0.0040 -4.7447
Dipole moment in unit cell = 0.0000 -0.0000 -4.5651 D
Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 30 -118083.3292 -118083.2819 -118083.3544 0.0035 -4.7464
Dipole moment in unit cell = 0.0000 -0.0000 -4.5632 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 31 -118083.3291 -118083.2871 -118083.3597 0.0025 -4.7470
Dipole moment in unit cell = 0.0000 -0.0000 -4.5716 D
Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 32 -118083.3292 -118083.2931 -118083.3656 0.0026 -4.7471
Dipole moment in unit cell = 0.0000 -0.0000 -4.5685 D
Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 33 -118083.3291 -118083.2932 -118083.3657 0.0025 -4.7473
Dipole moment in unit cell = 0.0000 -0.0000 -4.5652 D
Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 34 -118083.3290 -118083.3022 -118083.3747 0.0021 -4.7482
Dipole moment in unit cell = 0.0000 -0.0000 -4.5664 D
Electric field for dipole correction = -0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 35 -118083.3291 -118083.3076 -118083.3803 0.0019 -4.7479
Dipole moment in unit cell = 0.0000 -0.0000 -4.5484 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 36 -118083.3290 -118083.3203 -118083.3930 0.0015 -4.7470
Dipole moment in unit cell = 0.0000 -0.0000 -4.5479 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 37 -118083.3290 -118083.3202 -118083.3931 0.0015 -4.7470
Dipole moment in unit cell = 0.0000 -0.0000 -4.5488 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 38 -118083.3291 -118083.3231 -118083.3959 0.0013 -4.7468
Dipole moment in unit cell = 0.0000 -0.0000 -4.5486 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 39 -118083.3291 -118083.3231 -118083.3958 0.0011 -4.7466
Dipole moment in unit cell = 0.0000 -0.0000 -4.5465 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 40 -118083.3291 -118083.3242 -118083.3970 0.0008 -4.7464
Dipole moment in unit cell = 0.0000 -0.0000 -4.5462 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 41 -118083.3291 -118083.3254 -118083.3981 0.0007 -4.7463
Dipole moment in unit cell = 0.0000 -0.0000 -4.5458 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 42 -118083.3291 -118083.3265 -118083.3993 0.0006 -4.7463
Dipole moment in unit cell = 0.0000 -0.0000 -4.5455 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 43 -118083.3290 -118083.3279 -118083.4007 0.0006 -4.7462
Dipole moment in unit cell = 0.0000 -0.0000 -4.5454 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 44 -118083.3290 -118083.3280 -118083.4008 0.0007 -4.7462
Dipole moment in unit cell = 0.0000 -0.0000 -4.5454 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 45 -118083.3291 -118083.3266 -118083.3994 0.0007 -4.7461
Dipole moment in unit cell = 0.0000 -0.0000 -4.5459 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 46 -118083.3291 -118083.3261 -118083.3989 0.0006 -4.7461
Dipole moment in unit cell = 0.0000 -0.0000 -4.5463 D
Electric field for dipole correction = -0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 47 -118083.3291 -118083.3252 -118083.3980 0.0006 -4.7462
Dipole moment in unit cell = 0.0000 -0.0000 -4.5456 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 48 -118083.3291 -118083.3247 -118083.3975 0.0005 -4.7463
Dipole moment in unit cell = 0.0000 -0.0000 -4.5422 D
Electric field for dipole correction = -0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: E_KS(eV) = -118083.3249
siesta: Atomic forces (eV/Ang):
1 -0.096404 0.298385 1.097874
2 0.096154 0.068595 0.242068
3 0.110984 0.151633 0.006227
4 0.826930 -0.563942 0.993146
5 -0.110493 0.182262 0.007210
6 -0.680399 -0.431069 0.991320
7 -0.012466 0.356941 0.123148
8 -0.015053 -0.249016 0.076866
9 0.042215 0.525423 1.015657
10 -0.067818 0.052722 0.241065
11 0.001153 0.312366 0.027792
12 -0.103775 -0.324442 1.008274
13 -0.038019 -0.033019 0.184457
14 -0.013369 -0.480240 0.334462
15 0.038176 -0.016055 0.176093
16 0.016640 -0.458540 0.335862
17 0.014651 0.209232 0.618135
18 -0.000496 -0.441883 0.057057
19 -0.020264 0.042515 0.059059
20 0.073736 0.217602 -1.418301
21 0.016269 0.038292 0.061349
22 -0.037655 0.147338 -0.164200
23 0.003833 0.031387 0.050637
24 -0.010819 0.249458 0.731702
25 0.020158 0.032416 0.127077
26 0.006899 0.014518 0.098735
27 0.002274 0.050281 0.113268
28 0.008830 -0.007795 0.087393
29 -0.032348 0.055542 0.538835
30 -0.010659 0.093624 0.047048
31 0.004933 -0.014428 -0.020689
32 0.285804 -0.078761 0.569705
33 0.003632 -0.012648 -0.022553
34 -0.220272 -0.067084 -0.452870
35 0.000311 0.009119 -0.013946
36 0.030299 0.045841 0.264374
37 -0.016370 0.096425 0.026884
38 -0.013020 -0.065081 0.055578
39 0.105522 -0.181639 -0.280424
40 -0.021049 -0.059844 0.004592
41 -0.081314 -0.200018 -0.272483
42 0.029679 -0.073596 0.005211
43 -0.013905 0.019695 0.011035
44 0.153791 0.049981 -0.497131
45 -0.016896 0.140143 0.073711
46 -0.020678 0.520775 -0.307804
47 0.010506 0.010919 0.018729
48 -0.157796 0.031221 -0.450971
49 0.003088 0.042438 0.440834
50 0.001065 -0.070753 0.226953
51 -0.006000 0.013503 0.053510
52 0.045125 -0.082910 0.338659
53 0.003023 -0.033621 -0.039825
54 -0.045283 -0.086454 0.334359
55 -0.011140 0.059450 0.467463
56 0.044086 -0.006516 0.215615
57 0.007229 0.057490 0.401540
58 -0.015177 -0.040354 0.233028
59 -0.002722 0.043146 0.346797
60 -0.033418 0.065502 -0.218684
61 -0.011292 0.048325 0.090930
62 -0.017632 -0.009485 -0.049041
63 0.031737 0.048503 0.061616
64 0.039853 -0.030850 -0.000651
65 -0.011718 0.044456 0.068181
66 -0.015618 -0.023777 -0.034444
67 0.010687 -0.072594 -0.122530
68 -0.000746 0.058285 -0.171053
69 -0.004483 -0.102355 -0.118522
70 -0.014523 0.042088 -0.101234
71 -0.002682 -0.091573 -0.125446
72 0.018150 0.036674 -0.106209
73 0.001652 -0.003503 -0.048158
74 0.001565 0.012169 -0.006467
75 -0.001664 -0.003852 -0.034567
76 -0.001392 0.017345 0.006177
77 0.004463 -0.004482 -0.039129
78 0.004811 0.013719 -0.000249
79 -0.002434 0.013613 0.011751
80 0.000196 -0.013490 0.026525
81 -0.000036 0.017023 0.006611
82 0.003854 -0.012741 0.024693
83 0.005184 0.016050 0.007939
84 -0.002529 -0.012723 0.028107
85 -0.002910 0.032172 0.098658
86 -0.001574 0.036824 0.076102
87 -0.001775 0.038546 0.099869
88 -0.002491 0.036715 0.074512
89 0.002580 0.031693 0.105925
90 0.001067 0.036683 0.084782
91 -0.000147 -0.028042 -0.103632
92 -0.001225 -0.007321 -0.111800
93 -0.000701 -0.027827 -0.108476
94 -0.000096 -0.006152 -0.108277
95 -0.000091 -0.030092 -0.109189
96 0.000781 -0.002744 -0.108498
97 0.000187 0.022931 0.153137
98 0.000751 0.020721 0.160478
99 0.000654 0.023759 0.152796
100 0.000961 0.021364 0.160131
101 -0.000293 0.022371 0.152107
102 -0.000089 0.020626 0.160161
103 0.002337 -0.014457 0.014870
104 0.002362 -0.021473 0.015533
105 -0.001698 -0.014162 0.014403
106 -0.001295 -0.020480 0.013949
107 -0.000250 -0.013001 0.015826
108 0.000153 -0.019771 0.017912
109 0.000595 -0.169358 -0.167899
110 0.000627 -0.170062 -0.171926
111 -0.000476 -0.168305 -0.168205
112 -0.000504 -0.169395 -0.171728
113 -0.001193 -0.167770 -0.168307
114 -0.001040 -0.170596 -0.171619
115 -0.001008 0.067329 -0.202779
116 -0.001568 0.071568 -0.204130
117 0.000106 0.066927 -0.201304
118 -0.000459 0.069796 -0.204821
119 0.000600 0.064905 -0.203673
120 0.000158 0.071157 -0.203941
121 -0.000342 0.067677 -0.342010
122 -0.000341 0.066396 -0.338551
123 0.000045 0.068550 -0.336620
124 0.000306 0.067311 -0.335337
125 0.000141 0.067050 -0.349883
126 0.000236 0.065099 -0.349862
127 -0.000054 -0.029932 -0.205719
128 0.000002 -0.030616 -0.207952
129 0.000043 -0.030803 -0.210653
130 -0.000038 -0.031082 -0.210173
131 0.000024 -0.028806 -0.197408
132 -0.000030 -0.028983 -0.196349
133 0.177077 -0.410590 -2.430196
134 -0.177505 -0.414756 -2.352144
----------------------------------------
Tot 0.109928 -0.825110 -0.626572
----------------------------------------
Max 2.430196
Res 0.270069 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.430196 constrained
Stress-tensor-Voigt (kbar): -16.90 -17.30 -9.91 -0.06 0.36 -0.01
(Free)E + p*V (eV/cell) -118034.7521
Target enthalpy (eV/cell) -118083.3977
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 2.492 1.286 0.005 0.209 0.345 0.220 0.044 0.063 0.055
0.051 0.047 0.055 0.057 0.053
134 2.458 1.223 0.006 0.213 0.332 0.224 0.050 0.069 0.060
0.056 0.048 0.058 0.060 0.058
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.691 1.844 -0.024 1.682 1.644 1.759 -0.083 -0.070 -0.089
0.005 0.005 0.004 0.005 0.007
2 6.775 1.846 -0.030 1.688 1.903 1.641 -0.084 -0.144 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.745 1.849 -0.027 1.672 1.894 1.619 -0.077 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.674 1.853 -0.024 1.734 1.646 1.677 -0.085 -0.074 -0.079
0.006 0.005 0.004 0.005 0.005
5 6.745 1.849 -0.027 1.672 1.895 1.619 -0.077 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.676 1.854 -0.025 1.736 1.642 1.680 -0.085 -0.074 -0.079
0.006 0.005 0.004 0.005 0.005
7 6.786 1.847 -0.031 1.673 1.917 1.665 -0.080 -0.151 -0.080
0.006 0.006 0.004 0.006 0.006
8 6.763 1.847 -0.029 1.665 1.901 1.646 -0.080 -0.141 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.691 1.845 -0.024 1.678 1.654 1.753 -0.082 -0.071 -0.088
0.005 0.005 0.004 0.005 0.007
10 6.774 1.847 -0.030 1.688 1.902 1.641 -0.084 -0.144 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.757 1.851 -0.030 1.672 1.909 1.618 -0.075 -0.141 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.664 1.838 -0.024 1.763 1.701 1.599 -0.091 -0.083 -0.065
0.006 0.005 0.005 0.005 0.005
25 6.800 1.858 -0.041 1.762 1.749 1.743 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.810 1.858 -0.042 1.754 1.757 1.762 -0.101 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.041 1.762 1.751 1.743 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
28 6.810 1.858 -0.042 1.754 1.757 1.762 -0.101 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.812 1.857 -0.042 1.777 1.753 1.745 -0.107 -0.106 -0.098
0.007 0.008 0.006 0.007 0.006
30 6.802 1.858 -0.041 1.752 1.744 1.765 -0.100 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.806 1.859 -0.042 1.756 1.762 1.747 -0.100 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.846 1.862 -0.049 1.794 1.744 1.782 -0.113 -0.102 -0.110
0.008 0.009 0.006 0.008 0.008
33 6.806 1.859 -0.042 1.756 1.761 1.747 -0.101 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
34 6.854 1.861 -0.050 1.800 1.742 1.790 -0.115 -0.098 -0.113
0.008 0.009 0.006 0.009 0.008
35 6.806 1.859 -0.042 1.756 1.760 1.749 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.808 1.857 -0.042 1.772 1.742 1.755 -0.105 -0.104 -0.101
0.007 0.008 0.006 0.007 0.006
49 6.820 1.854 -0.042 1.766 1.753 1.767 -0.104 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.770 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.771 1.761 1.769 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.770 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.855 -0.041 1.759 1.759 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 1.766 1.765 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.760 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.855 -0.042 1.766 1.762 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.763 1.761 1.764 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.837 1.855 -0.044 1.771 1.767 1.775 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 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 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.765 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 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 11.187 0.379 0.216 1.968 1.978 1.969 1.982 1.965 0.008
0.007 0.009 0.006 0.008 0.238 0.233 0.221
14 11.167 0.350 0.233 1.961 1.980 1.966 1.974 1.966 0.008
0.006 0.009 0.008 0.009 0.218 0.236 0.241
15 11.185 0.376 0.218 1.968 1.978 1.969 1.981 1.965 0.008
0.007 0.009 0.006 0.008 0.238 0.233 0.222
16 11.166 0.349 0.233 1.961 1.980 1.966 1.974 1.966 0.008
0.006 0.009 0.008 0.009 0.219 0.237 0.242
17 11.202 0.407 0.206 1.971 1.976 1.975 1.983 1.970 0.007
0.008 0.009 0.005 0.006 0.243 0.235 0.200
18 11.182 0.371 0.226 1.957 1.981 1.967 1.975 1.970 0.008
0.006 0.009 0.009 0.009 0.211 0.239 0.244
19 11.145 0.324 0.246 1.949 1.976 1.963 1.974 1.965 0.010
0.008 0.010 0.008 0.010 0.234 0.236 0.231
20 11.180 0.301 0.315 1.977 1.974 1.953 1.975 1.978 0.006
0.007 0.006 0.007 0.006 0.238 0.208 0.228
21 11.145 0.324 0.245 1.949 1.976 1.963 1.974 1.965 0.010
0.008 0.010 0.008 0.010 0.234 0.236 0.231
22 11.169 0.296 0.317 1.978 1.975 1.951 1.975 1.978 0.005
0.008 0.005 0.007 0.006 0.236 0.205 0.226
23 11.139 0.320 0.247 1.951 1.976 1.962 1.973 1.962 0.010
0.008 0.011 0.009 0.011 0.233 0.235 0.231
24 11.212 0.416 0.195 1.977 1.980 1.971 1.980 1.970 0.007
0.006 0.009 0.005 0.007 0.229 0.236 0.224
37 11.194 0.379 0.214 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.226 0.227 0.236
38 11.177 0.355 0.225 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.228
39 11.169 0.319 0.248 1.975 1.980 1.973 1.979 1.975 0.005
0.004 0.006 0.005 0.006 0.223 0.233 0.237
40 11.186 0.366 0.221 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.228
41 11.166 0.313 0.251 1.975 1.980 1.972 1.979 1.974 0.005
0.004 0.006 0.005 0.006 0.224 0.234 0.237
42 11.185 0.365 0.221 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.228
43 11.188 0.370 0.218 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.235
44 11.167 0.322 0.245 1.976 1.980 1.973 1.980 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.232 0.228
45 11.182 0.361 0.223 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.225 0.235
46 11.135 0.269 0.272 1.974 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.225
47 11.186 0.368 0.219 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
48 11.169 0.326 0.242 1.976 1.980 1.973 1.980 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.227
61 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.233
63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 11.158 0.314 0.246 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.162 0.317 0.245 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.227 0.232
67 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.229 0.230
71 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 0.232 0.230 0.229
72 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 0.230 0.229 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.371 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
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 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 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 292 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.47961974 0.44475164 0.38195705 2 1 O
0.48411896 0.91819873 0.37553648 2 2 O
0.98522747 0.16967569 0.37608673 2 3 O
1.00631801 0.66329540 0.38106324 2 4 O
0.65006336 0.16958266 0.37612274 2 5 O
0.62721172 0.66272924 0.38096211 2 6 O
0.81775655 0.42047581 0.37734147 2 7 O
0.81777561 0.92042459 0.37505587 2 8 O
0.15496775 0.44250279 0.38188751 2 9 O
0.15118512 0.91809779 0.37563070 2 10 O
0.31774923 0.16829712 0.37632044 2 11 O
0.32071272 0.65316809 0.38590739 2 12 O
0.65123629 0.33784387 0.36760692 3 13 Zn
0.65081825 0.83968199 0.36519850 3 14 Zn
0.98416939 0.33772042 0.36760376 3 15 Zn
0.98456394 0.83963919 0.36522749 3 16 Zn
0.31747851 0.33275776 0.36593876 3 17 Zn
0.31772886 0.84121747 0.36624435 3 18 Zn
0.48467520 0.08568277 0.36569273 3 19 Zn
0.49099309 0.57862281 0.35706364 3 20 Zn
0.15076131 0.08565146 0.36571059 3 21 Zn
0.14651681 0.57886112 0.35672762 3 22 Zn
0.81764898 0.08783717 0.36568315 3 23 Zn
0.81760551 0.58569279 0.36531728 3 24 Zn
0.64900483 0.33225224 0.32395748 2 25 O
0.65057111 0.82667972 0.32279019 2 26 O
0.98623577 0.33221446 0.32396019 2 27 O
0.98475159 0.82686719 0.32285548 2 28 O
0.31781815 0.33237465 0.32274196 2 29 O
0.31774150 0.82402547 0.32393477 2 30 O
0.48408826 0.08073190 0.32224020 2 31 O
0.48109897 0.58083689 0.31591513 2 32 O
0.15138622 0.08064306 0.32227705 2 33 O
0.15432407 0.58101938 0.31789122 2 34 O
0.81762697 0.08100923 0.32221038 2 35 O
0.81743367 0.58224968 0.32316716 2 36 O
0.81778015 0.41110787 0.30952221 3 37 Zn
0.81778758 0.91364132 0.30934110 3 38 Zn
0.14955250 0.40939295 0.30854764 3 39 Zn
0.15183519 0.91312580 0.30951129 3 40 Zn
0.48570449 0.40880717 0.30844238 3 41 Zn
0.48354695 0.91318485 0.30951112 3 42 Zn
0.65104210 0.16371484 0.30888919 3 43 Zn
0.65424876 0.66492462 0.30748899 3 44 Zn
0.31776395 0.16199177 0.30835750 3 45 Zn
0.31714873 0.66682361 0.30652137 3 46 Zn
0.98440879 0.16378446 0.30899389 3 47 Zn
0.98167409 0.66473296 0.30773641 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
0.16081156 0.58368267 0.40917642 1 133 Al
0.46742895 0.58485164 0.40844821 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.6783 D
Electric field for dipole correction = -0.000000 0.000000 0.002122 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118085.3709 -118083.9592 -118084.0320 0.6102 -4.6249
Dipole moment in unit cell = -0.0000 0.0000 29.8712 D
Electric field for dipole correction = 0.000000 -0.000000 -0.008256 Ry/Bohr/e
siesta: 2 -118268.0500 -118069.5512 -118069.5542 3.7760 -0.9986
Dipole moment in unit cell = 0.0000 -0.0000 -6.7628 D
Electric field for dipole correction = -0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 3 -118084.4903 -118083.9292 -118084.0920 0.4002 -4.6607
Dipole moment in unit cell = 0.0000 -0.0000 -5.6878 D
Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e
siesta: 4 -118084.1214 -118083.8633 -118083.8968 0.2326 -4.6788
Dipole moment in unit cell = 0.0000 -0.0000 -5.6346 D
Electric field for dipole correction = -0.000000 0.000000 0.001557 Ry/Bohr/e
siesta: 5 -118084.0980 -118083.8659 -118083.9497 0.1485 -4.7018
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: 6 -118084.0600 -118083.8739 -118083.9570 0.1395 -4.7519
Dipole moment in unit cell = 0.0000 -0.0000 -5.3152 D
Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e
siesta: 7 -118084.0201 -118083.8820 -118083.9607 0.1387 -4.8053
Dipole moment in unit cell = 0.0000 -0.0000 -4.9567 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 8 -118083.9895 -118083.8770 -118083.9545 0.1116 -4.8338
Dipole moment in unit cell = 0.0000 -0.0000 -4.9726 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: 9 -118083.9872 -118083.8768 -118083.9554 0.1114 -4.8320
Dipole moment in unit cell = 0.0000 -0.0000 -5.1659 D
Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e
siesta: 10 -118083.9382 -118083.8325 -118083.9112 0.0450 -4.7238
Dipole moment in unit cell = 0.0000 -0.0000 -5.1146 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 11 -118083.9378 -118083.8197 -118083.8954 0.0838 -4.7267
Dipole moment in unit cell = 0.0000 -0.0000 -5.0997 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 12 -118083.9431 -118083.8129 -118083.8880 0.1011 -4.7124
Dipole moment in unit cell = 0.0000 -0.0000 -5.3022 D
Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 13 -118083.9412 -118083.8237 -118083.8990 0.0434 -4.7627
Dipole moment in unit cell = 0.0000 -0.0000 -5.1825 D
Electric field for dipole correction = -0.000000 0.000000 0.001432 Ry/Bohr/e
siesta: 14 -118083.9400 -118083.8056 -118083.8783 0.0244 -4.7370
Dipole moment in unit cell = 0.0000 -0.0000 -4.9533 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 15 -118083.9316 -118083.8143 -118083.8872 0.0357 -4.7863
Dipole moment in unit cell = 0.0000 -0.0000 -4.9217 D
Electric field for dipole correction = -0.000000 0.000000 0.001360 Ry/Bohr/e
siesta: 16 -118083.9310 -118083.8227 -118083.8982 0.0378 -4.8131
Dipole moment in unit cell = 0.0000 -0.0000 -4.9424 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 17 -118083.9262 -118083.8192 -118083.8957 0.0325 -4.7867
Dipole moment in unit cell = 0.0000 -0.0000 -4.9116 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 18 -118083.9189 -118083.8311 -118083.9062 0.0201 -4.7936
Dipole moment in unit cell = 0.0000 -0.0000 -4.9366 D
Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 19 -118083.9168 -118083.8391 -118083.9149 0.0204 -4.8012
Dipole moment in unit cell = 0.0000 -0.0000 -5.0213 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 20 -118083.9148 -118083.8504 -118083.9280 0.0124 -4.8146
Dipole moment in unit cell = 0.0000 -0.0000 -5.0397 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: 21 -118083.9141 -118083.8528 -118083.9310 0.0059 -4.8104
Dipole moment in unit cell = 0.0000 -0.0000 -5.0984 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 22 -118083.9134 -118083.8679 -118083.9461 0.0271 -4.8019
Dipole moment in unit cell = 0.0000 -0.0000 -5.1244 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 23 -118083.9136 -118083.8703 -118083.9474 0.0143 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -5.1051 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 24 -118083.9134 -118083.8696 -118083.9460 0.0093 -4.7993
Dipole moment in unit cell = 0.0000 -0.0000 -5.0864 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 25 -118083.9131 -118083.8712 -118083.9476 0.0068 -4.8039
Dipole moment in unit cell = 0.0000 -0.0000 -5.0797 D
Electric field for dipole correction = -0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 26 -118083.9131 -118083.8719 -118083.9487 0.0040 -4.8012
Dipole moment in unit cell = 0.0000 -0.0000 -5.0599 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 27 -118083.9129 -118083.8799 -118083.9566 0.0111 -4.8061
Dipole moment in unit cell = 0.0000 -0.0000 -4.9931 D
Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e
siesta: 28 -118083.9133 -118083.8863 -118083.9631 0.0062 -4.8025
Dipole moment in unit cell = 0.0000 -0.0000 -5.0016 D
Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 29 -118083.9132 -118083.8864 -118083.9629 0.0052 -4.8017
Dipole moment in unit cell = 0.0000 -0.0000 -5.0091 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 30 -118083.9129 -118083.8868 -118083.9633 0.0040 -4.8028
Dipole moment in unit cell = 0.0000 -0.0000 -5.0048 D
Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 31 -118083.9126 -118083.8935 -118083.9702 0.0031 -4.8076
Dipole moment in unit cell = 0.0000 -0.0000 -5.0004 D
Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 32 -118083.9127 -118083.8933 -118083.9704 0.0033 -4.8051
Dipole moment in unit cell = 0.0000 -0.0000 -5.0045 D
Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 33 -118083.9127 -118083.8941 -118083.9710 0.0027 -4.8049
Dipole moment in unit cell = 0.0000 -0.0000 -5.0193 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 34 -118083.9127 -118083.8982 -118083.9751 0.0029 -4.8035
Dipole moment in unit cell = 0.0000 -0.0000 -5.0114 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 35 -118083.9127 -118083.8983 -118083.9752 0.0025 -4.8042
Dipole moment in unit cell = 0.0000 -0.0000 -5.0102 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 36 -118083.9127 -118083.8994 -118083.9762 0.0019 -4.8041
Dipole moment in unit cell = 0.0000 -0.0000 -5.0167 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 37 -118083.9126 -118083.9018 -118083.9786 0.0010 -4.8037
Dipole moment in unit cell = 0.0000 -0.0000 -5.0162 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 38 -118083.9126 -118083.9022 -118083.9792 0.0008 -4.8038
Dipole moment in unit cell = 0.0000 -0.0000 -5.0161 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 39 -118083.9126 -118083.9052 -118083.9821 0.0009 -4.8038
Dipole moment in unit cell = 0.0000 -0.0000 -5.0136 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 40 -118083.9126 -118083.9068 -118083.9837 0.0008 -4.8037
Dipole moment in unit cell = 0.0000 -0.0000 -5.0136 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 41 -118083.9126 -118083.9069 -118083.9839 0.0006 -4.8037
Dipole moment in unit cell = 0.0000 -0.0000 -5.0115 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 42 -118083.9126 -118083.9092 -118083.9862 0.0004 -4.8033
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: E_KS(eV) = -118083.9095
siesta: Atomic forces (eV/Ang):
1 -0.154423 -0.447005 0.995836
2 0.096398 0.078057 0.197103
3 0.134049 0.217005 -0.034185
4 0.713961 -0.534098 0.524366
5 -0.131519 0.274340 -0.034568
6 -0.419332 -0.315047 0.575043
7 -0.028145 0.561423 0.040383
8 -0.025016 -0.355029 0.027918
9 0.095659 -0.007578 0.840422
10 -0.051130 0.064158 0.188223
11 0.002985 0.392108 -0.009896
12 -0.319070 -0.070673 0.563641
13 -0.037971 -0.073829 0.277748
14 -0.011934 -0.592782 0.537687
15 0.057293 -0.021527 0.270930
16 0.015254 -0.574594 0.547407
17 0.020810 0.372926 0.473474
18 -0.006104 -0.641597 0.148726
19 -0.031291 0.076687 0.103961
20 0.199903 0.731195 -1.719842
21 0.020717 0.069070 0.108642
22 -0.172388 0.487487 0.212030
23 0.003380 0.054564 0.093112
24 0.001838 0.187022 1.070378
25 0.074664 -0.017446 0.160946
26 0.019315 0.117403 0.086326
27 -0.039833 0.011369 0.140141
28 0.005987 0.081501 0.067141
29 -0.050301 -0.003452 0.651368
30 -0.017735 0.244211 0.045047
31 0.012166 -0.013979 -0.027044
32 0.546964 -0.160644 1.511238
33 -0.001371 -0.013040 -0.029621
34 -0.422357 -0.120370 0.006236
35 0.000218 0.022206 -0.012837
36 0.045619 0.010920 0.250746
37 -0.029356 0.162511 0.071053
38 -0.020177 -0.116857 0.097264
39 0.179432 -0.236323 -0.303698
40 -0.017912 -0.113066 0.027210
41 -0.139753 -0.276669 -0.291050
42 0.031509 -0.138291 0.028149
43 -0.019836 0.046927 0.039296
44 0.174163 0.007210 -0.374822
45 -0.020729 0.225716 0.118266
46 -0.016198 0.747489 -0.262500
47 0.016633 0.034392 0.037730
48 -0.176705 -0.002152 -0.436646
49 0.006911 0.050759 0.457686
50 0.002786 -0.079205 0.238648
51 -0.012055 -0.027567 -0.043839
52 0.041238 -0.086484 0.348874
53 0.005384 -0.105587 -0.192956
54 -0.043236 -0.087839 0.342058
55 -0.009615 0.061384 0.478509
56 0.101020 0.024487 0.060962
57 0.007309 0.061751 0.410083
58 -0.048431 -0.024479 0.130557
59 -0.004326 0.047886 0.363352
60 -0.059009 0.125319 -0.511904
61 -0.012176 0.051219 0.080126
62 -0.025371 -0.008027 -0.083633
63 0.034571 0.050822 0.048939
64 0.022858 -0.037158 0.037894
65 -0.013697 0.046668 0.055499
66 0.009030 -0.024508 -0.027128
67 0.019643 -0.059318 -0.145402
68 -0.000095 0.038293 -0.195971
69 0.005258 -0.104325 -0.139022
70 -0.013911 0.048682 -0.126523
71 -0.021680 -0.089188 -0.143773
72 0.016909 0.034621 -0.129733
73 0.002059 -0.004122 -0.041972
74 0.003228 0.010335 0.000440
75 -0.001872 -0.003911 -0.027231
76 0.001767 0.016996 0.007780
77 0.004285 -0.004593 -0.031466
78 -0.000015 0.012252 0.003719
79 -0.004412 0.012045 0.011238
80 -0.000076 -0.008255 0.025762
81 -0.002466 0.016979 0.012112
82 0.003655 -0.012843 0.032115
83 0.009541 0.015596 0.010357
84 -0.002098 -0.011279 0.032878
85 -0.003049 0.032697 0.095545
86 -0.000305 0.036261 0.071679
87 -0.001413 0.040633 0.096416
88 -0.001516 0.037494 0.076789
89 0.002343 0.033025 0.103240
90 -0.001199 0.036428 0.082533
91 0.001521 -0.028115 -0.105132
92 0.001318 -0.008788 -0.114496
93 -0.001599 -0.028568 -0.111910
94 -0.000957 -0.006326 -0.111048
95 -0.000857 -0.029699 -0.108856
96 -0.000904 -0.004370 -0.110881
97 0.000095 0.022501 0.153877
98 0.000522 0.020565 0.160713
99 0.000637 0.023667 0.154035
100 0.000667 0.021548 0.161224
101 -0.000186 0.022107 0.153034
102 0.000391 0.020727 0.160879
103 0.002491 -0.014362 0.015534
104 0.002548 -0.021491 0.016539
105 -0.001531 -0.014306 0.014627
106 -0.000993 -0.020398 0.014215
107 -0.000587 -0.013090 0.016286
108 -0.000382 -0.019710 0.018512
109 0.000487 -0.169379 -0.168334
110 0.000484 -0.170109 -0.171984
111 -0.000246 -0.168256 -0.168689
112 -0.000251 -0.169406 -0.171971
113 -0.001314 -0.167639 -0.168671
114 -0.001145 -0.170613 -0.172100
115 -0.000905 0.067339 -0.203113
116 -0.001396 0.071615 -0.204501
117 -0.000086 0.066897 -0.201446
118 -0.000741 0.069828 -0.205005
119 0.000694 0.064888 -0.203677
120 0.000274 0.071199 -0.203794
121 -0.000322 0.067674 -0.342187
122 -0.000309 0.066325 -0.338706
123 0.000081 0.068499 -0.336699
124 0.000333 0.067258 -0.335452
125 0.000088 0.067022 -0.350029
126 0.000157 0.065045 -0.350002
127 -0.000054 -0.029895 -0.205489
128 0.000003 -0.030600 -0.207725
129 0.000046 -0.030767 -0.210419
130 -0.000037 -0.031049 -0.209952
131 0.000018 -0.028765 -0.197173
132 -0.000033 -0.028955 -0.196124
133 0.131725 -0.218401 -2.479771
134 0.011855 -0.239608 -2.208805
----------------------------------------
Tot 0.267703 -0.322166 -0.360958
----------------------------------------
Max 2.479771
Res 0.281536 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.479771 constrained
Stress-tensor-Voigt (kbar): -16.60 -17.20 -9.54 -0.03 0.33 -0.03
(Free)E + p*V (eV/cell) -118036.1797
Target enthalpy (eV/cell) -118083.9864
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 2.443 1.184 0.007 0.213 0.357 0.218 0.053 0.059 0.063
0.060 0.049 0.062 0.060 0.059
134 2.396 1.113 0.009 0.216 0.339 0.221 0.058 0.066 0.067
0.065 0.049 0.064 0.063 0.066
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.701 1.838 -0.024 1.708 1.635 1.765 -0.091 -0.067 -0.089
0.005 0.006 0.005 0.004 0.007
2 6.773 1.848 -0.030 1.689 1.901 1.637 -0.084 -0.144 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.743 1.849 -0.027 1.672 1.892 1.617 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.663 1.847 -0.020 1.736 1.630 1.679 -0.084 -0.069 -0.079
0.006 0.004 0.004 0.005 0.005
5 6.743 1.849 -0.027 1.671 1.892 1.618 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.666 1.849 -0.022 1.738 1.626 1.683 -0.084 -0.069 -0.080
0.006 0.005 0.004 0.005 0.005
7 6.783 1.848 -0.031 1.673 1.915 1.660 -0.081 -0.150 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.759 1.848 -0.029 1.664 1.898 1.643 -0.080 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.696 1.838 -0.023 1.699 1.643 1.758 -0.089 -0.069 -0.088
0.005 0.006 0.005 0.004 0.007
10 6.773 1.848 -0.030 1.688 1.901 1.637 -0.084 -0.143 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.755 1.851 -0.029 1.666 1.910 1.620 -0.074 -0.140 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.664 1.830 -0.021 1.770 1.696 1.602 -0.090 -0.087 -0.061
0.005 0.005 0.004 0.005 0.005
25 6.799 1.858 -0.041 1.765 1.748 1.741 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.810 1.858 -0.043 1.753 1.757 1.763 -0.100 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.041 1.764 1.750 1.741 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
28 6.811 1.858 -0.043 1.753 1.758 1.764 -0.100 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.857 -0.041 1.779 1.746 1.742 -0.107 -0.105 -0.097
0.007 0.007 0.006 0.007 0.006
30 6.803 1.858 -0.042 1.753 1.740 1.769 -0.100 -0.105 -0.105
0.006 0.007 0.006 0.008 0.007
31 6.807 1.859 -0.042 1.754 1.763 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
32 6.835 1.864 -0.049 1.788 1.736 1.777 -0.110 -0.103 -0.107
0.008 0.009 0.006 0.009 0.008
33 6.807 1.859 -0.042 1.754 1.763 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
34 6.852 1.864 -0.051 1.800 1.735 1.790 -0.115 -0.098 -0.113
0.008 0.009 0.006 0.009 0.008
35 6.807 1.859 -0.043 1.755 1.762 1.749 -0.100 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.805 1.858 -0.042 1.775 1.736 1.756 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.767 1.753 1.768 -0.104 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.771 1.755 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.832 1.854 -0.043 1.773 1.762 1.769 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.771 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.854 -0.043 1.773 1.764 1.768 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.855 -0.041 1.760 1.759 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.831 1.855 -0.043 1.767 1.766 1.770 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.760 1.758 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.829 1.855 -0.043 1.768 1.763 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.763 1.760 1.764 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.842 1.855 -0.045 1.772 1.771 1.778 -0.109 -0.107 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.105
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 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.194 0.389 0.213 1.970 1.978 1.971 1.982 1.966 0.008
0.007 0.009 0.005 0.008 0.238 0.232 0.220
14 11.174 0.361 0.227 1.961 1.981 1.967 1.974 1.968 0.008
0.006 0.009 0.008 0.008 0.218 0.235 0.242
15 11.191 0.384 0.214 1.969 1.978 1.970 1.982 1.966 0.008
0.007 0.009 0.005 0.008 0.238 0.232 0.221
16 11.173 0.359 0.228 1.961 1.980 1.967 1.974 1.968 0.008
0.006 0.009 0.008 0.008 0.218 0.235 0.242
17 11.216 0.433 0.195 1.974 1.976 1.975 1.984 1.970 0.008
0.008 0.009 0.005 0.006 0.243 0.233 0.196
18 11.185 0.378 0.226 1.959 1.981 1.967 1.974 1.969 0.008
0.006 0.009 0.009 0.008 0.210 0.238 0.243
19 11.147 0.324 0.246 1.949 1.976 1.964 1.974 1.966 0.010
0.008 0.010 0.008 0.010 0.235 0.236 0.231
20 11.216 0.354 0.296 1.979 1.973 1.956 1.974 1.979 0.005
0.008 0.007 0.007 0.005 0.238 0.208 0.227
21 11.147 0.325 0.245 1.949 1.976 1.964 1.974 1.966 0.010
0.008 0.010 0.008 0.010 0.235 0.236 0.231
22 11.196 0.346 0.300 1.979 1.974 1.952 1.975 1.979 0.005
0.008 0.006 0.008 0.005 0.235 0.201 0.224
23 11.139 0.321 0.247 1.950 1.976 1.963 1.973 1.963 0.010
0.008 0.011 0.008 0.011 0.233 0.234 0.231
24 11.232 0.448 0.181 1.979 1.980 1.973 1.981 1.971 0.006
0.006 0.009 0.006 0.007 0.228 0.234 0.225
37 11.197 0.384 0.212 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.225 0.227 0.236
38 11.180 0.358 0.223 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.228
39 11.167 0.311 0.254 1.975 1.980 1.972 1.979 1.974 0.005
0.004 0.006 0.005 0.006 0.223 0.235 0.238
40 11.189 0.369 0.220 1.975 1.979 1.973 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.228
41 11.165 0.305 0.257 1.976 1.980 1.972 1.979 1.973 0.005
0.004 0.006 0.005 0.006 0.225 0.236 0.237
42 11.188 0.368 0.220 1.975 1.979 1.973 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.228
43 11.190 0.372 0.217 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
44 11.165 0.313 0.250 1.976 1.980 1.973 1.980 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.234 0.228
45 11.185 0.365 0.221 1.974 1.979 1.974 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.225 0.235
46 11.121 0.244 0.287 1.973 1.979 1.971 1.980 1.974 0.005
0.005 0.005 0.004 0.005 0.230 0.234 0.226
47 11.188 0.370 0.218 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
48 11.167 0.318 0.247 1.976 1.980 1.973 1.980 1.974 0.006
0.005 0.006 0.005 0.005 0.232 0.233 0.227
61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.233
62 11.172 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.233
63 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.233
64 11.154 0.311 0.247 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.223 0.231
65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.233
66 11.159 0.314 0.246 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.229
68 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.176 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.229 0.230
71 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 0.232 0.230 0.229
72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 298 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.48010594 0.45092565 0.38298447 2 1 O
0.48444873 0.91834094 0.37580364 2 2 O
0.98531961 0.16958631 0.37614783 2 3 O
1.01210123 0.66147693 0.38256764 2 4 O
0.64996093 0.16942074 0.37618822 2 5 O
0.62102114 0.66073737 0.38246153 2 6 O
0.81781907 0.41990482 0.37765052 2 7 O
0.81782935 0.92044282 0.37520964 2 8 O
0.15434609 0.44803997 0.38290713 2 9 O
0.15083886 0.91819060 0.37589628 2 10 O
0.31775055 0.16862480 0.37639314 2 11 O
0.32158850 0.65071857 0.38774106 2 12 O
0.65132583 0.33799182 0.36759244 3 13 Zn
0.65063855 0.83957728 0.36509894 3 14 Zn
0.98406517 0.33779329 0.36758676 3 15 Zn
0.98474459 0.83955650 0.36512100 3 16 Zn
0.31748522 0.33388406 0.36651051 3 17 Zn
0.31776896 0.84361757 0.36592404 3 18 Zn
0.48466318 0.08541556 0.36567641 3 19 Zn
0.49200208 0.57680258 0.35622966 3 20 Zn
0.15077681 0.08538704 0.36569452 3 21 Zn
0.14616839 0.57710095 0.35551960 3 22 Zn
0.81764836 0.08775302 0.36567107 3 23 Zn
0.81757055 0.58591339 0.36527264 3 24 Zn
0.64866460 0.33280341 0.32398503 2 25 O
0.65046083 0.82595440 0.32287041 2 26 O
0.98653765 0.33271242 0.32398481 2 27 O
0.98482527 0.82618615 0.32293682 2 28 O
0.31784957 0.33317242 0.32297114 2 29 O
0.31776489 0.82319676 0.32396925 2 30 O
0.48399761 0.08070349 0.32223225 2 31 O
0.48042570 0.58087344 0.31384436 2 32 O
0.15145606 0.08061676 0.32227088 2 33 O
0.15499132 0.58113228 0.31647042 2 34 O
0.81763448 0.08095994 0.32219399 2 35 O
0.81739332 0.58275018 0.32336765 2 36 O
0.81780749 0.41095560 0.30946297 3 37 Zn
0.81780505 0.91378804 0.30931065 3 38 Zn
0.14946182 0.40862156 0.30835528 3 39 Zn
0.15174345 0.91330396 0.30947192 3 40 Zn
0.48574253 0.40785955 0.30821532 3 41 Zn
0.48364535 0.91337514 0.30946629 3 42 Zn
0.65104871 0.16358648 0.30887030 3 43 Zn
0.65508953 0.66549275 0.30714498 3 44 Zn
0.31777642 0.16189057 0.30832535 3 45 Zn
0.31699185 0.66776133 0.30615923 3 46 Zn
0.98440414 0.16366765 0.30896820 3 47 Zn
0.98101171 0.66525501 0.30743922 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
0.16098548 0.58121402 0.40833702 1 133 Al
0.46662493 0.58243147 0.40772033 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.5699 D
Electric field for dipole correction = -0.000000 0.000000 0.002092 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118085.9987 -118084.3732 -118084.4502 0.5885 -4.6182
Dipole moment in unit cell = -0.0000 0.0000 25.0425 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006922 Ry/Bohr/e
siesta: 2 -118212.4873 -118072.0764 -118072.0764 3.2357 -1.4909
Dipole moment in unit cell = 0.0000 -0.0000 -6.4641 D
Electric field for dipole correction = -0.000000 0.000000 0.001787 Ry/Bohr/e
siesta: 3 -118084.8918 -118084.3615 -118084.5435 0.4798 -4.6491
Dipole moment in unit cell = 0.0000 -0.0000 -3.1801 D
Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e
siesta: 4 -118085.3861 -118084.0116 -118084.0235 1.0439 -4.3894
Dipole moment in unit cell = 0.0000 -0.0000 -3.4957 D
Electric field for dipole correction = -0.000000 0.000000 0.000966 Ry/Bohr/e
siesta: 5 -118084.8301 -118084.0626 -118084.1444 0.7802 -4.4525
Dipole moment in unit cell = 0.0000 -0.0000 -4.6322 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 6 -118084.3175 -118084.2140 -118084.3325 0.1820 -4.6454
Dipole moment in unit cell = 0.0000 -0.0000 -4.9247 D
Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 7 -118084.2462 -118084.2497 -118084.3336 0.1313 -4.7015
Dipole moment in unit cell = 0.0000 -0.0000 -5.2403 D
Electric field for dipole correction = -0.000000 0.000000 0.001448 Ry/Bohr/e
siesta: 8 -118084.2241 -118084.2835 -118084.3686 0.1568 -4.7439
Dipole moment in unit cell = 0.0000 -0.0000 -5.2793 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 9 -118084.2369 -118084.2864 -118084.3638 0.1840 -4.7472
Dipole moment in unit cell = 0.0000 -0.0000 -5.2143 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 10 -118084.2227 -118084.2783 -118084.3477 0.1736 -4.7546
Dipole moment in unit cell = 0.0000 -0.0000 -4.6364 D
Electric field for dipole correction = -0.000000 0.000000 0.001282 Ry/Bohr/e
siesta: 11 -118084.1874 -118084.1938 -118084.2651 0.0840 -4.7747
Dipole moment in unit cell = 0.0000 -0.0000 -4.4339 D
Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 12 -118084.2303 -118084.1726 -118084.2490 0.0811 -4.7293
Dipole moment in unit cell = 0.0000 -0.0000 -4.4429 D
Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 13 -118084.2279 -118084.1736 -118084.2478 0.0801 -4.7321
Dipole moment in unit cell = 0.0000 -0.0000 -4.4981 D
Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 14 -118084.1585 -118084.1441 -118084.2182 0.0639 -4.7703
Dipole moment in unit cell = 0.0000 -0.0000 -4.3936 D
Electric field for dipole correction = -0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 15 -118084.1430 -118084.0719 -118084.1493 0.0611 -4.7707
Dipole moment in unit cell = 0.0000 -0.0000 -4.5135 D
Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 16 -118084.1290 -118084.0791 -118084.1586 0.0581 -4.7542
Dipole moment in unit cell = 0.0000 -0.0000 -4.5820 D
Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 17 -118084.1304 -118084.0585 -118084.1399 0.0599 -4.7347
Dipole moment in unit cell = 0.0000 -0.0000 -4.6211 D
Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 18 -118084.1364 -118084.0171 -118084.0989 0.0580 -4.7267
Dipole moment in unit cell = 0.0000 -0.0000 -4.9969 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 19 -118084.1148 -118084.0216 -118084.0988 0.0704 -4.7161
Dipole moment in unit cell = 0.0000 -0.0000 -4.9040 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 20 -118084.1062 -118084.0201 -118084.1021 0.0400 -4.7419
Dipole moment in unit cell = 0.0000 -0.0000 -4.7650 D
Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 21 -118084.1015 -118083.9897 -118084.0708 0.0351 -4.7761
Dipole moment in unit cell = 0.0000 -0.0000 -4.8067 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 22 -118084.1091 -118083.9907 -118084.0728 0.0471 -4.7957
Dipole moment in unit cell = 0.0000 -0.0000 -4.7108 D
Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e
siesta: 23 -118084.1057 -118083.9775 -118084.0544 0.0309 -4.7850
Dipole moment in unit cell = 0.0000 -0.0000 -4.7194 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 24 -118084.1035 -118084.0091 -118084.0902 0.0339 -4.8008
Dipole moment in unit cell = 0.0000 -0.0000 -4.6691 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 25 -118084.0999 -118084.0088 -118084.0881 0.0397 -4.7932
Dipole moment in unit cell = 0.0000 -0.0000 -4.6847 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 26 -118084.0988 -118084.0104 -118084.0940 0.0343 -4.7956
Dipole moment in unit cell = 0.0000 -0.0000 -4.8307 D
Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e
siesta: 27 -118084.0932 -118084.0329 -118084.1161 0.0570 -4.7823
Dipole moment in unit cell = 0.0000 -0.0000 -4.8038 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 28 -118084.0922 -118084.0452 -118084.1289 0.0556 -4.7820
Dipole moment in unit cell = 0.0000 -0.0000 -4.8832 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 29 -118084.0919 -118084.0581 -118084.1417 0.0221 -4.7791
Dipole moment in unit cell = 0.0000 -0.0000 -4.8827 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 30 -118084.0903 -118084.0727 -118084.1536 0.0311 -4.7776
Dipole moment in unit cell = 0.0000 -0.0000 -4.8895 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 31 -118084.0904 -118084.0721 -118084.1542 0.0311 -4.7765
Dipole moment in unit cell = 0.0000 -0.0000 -4.8924 D
Electric field for dipole correction = -0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 32 -118084.0903 -118084.0748 -118084.1568 0.0262 -4.7775
Dipole moment in unit cell = 0.0000 -0.0000 -4.8961 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: 33 -118084.0903 -118084.0775 -118084.1594 0.0107 -4.7790
Dipole moment in unit cell = 0.0000 -0.0000 -4.9100 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 34 -118084.0908 -118084.0802 -118084.1618 0.0089 -4.7809
Dipole moment in unit cell = 0.0000 -0.0000 -4.8699 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 35 -118084.0904 -118084.0713 -118084.1520 0.0125 -4.7818
Dipole moment in unit cell = 0.0000 -0.0000 -4.8659 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 36 -118084.0903 -118084.0794 -118084.1607 0.0051 -4.7852
Dipole moment in unit cell = 0.0000 -0.0000 -4.8748 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 37 -118084.0901 -118084.0824 -118084.1632 0.0057 -4.7834
Dipole moment in unit cell = 0.0000 -0.0000 -4.8743 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 38 -118084.0901 -118084.0837 -118084.1646 0.0043 -4.7834
Dipole moment in unit cell = 0.0000 -0.0000 -4.8689 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 39 -118084.0900 -118084.0850 -118084.1659 0.0021 -4.7828
Dipole moment in unit cell = 0.0000 -0.0000 -4.8690 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 40 -118084.0899 -118084.0857 -118084.1665 0.0024 -4.7826
Dipole moment in unit cell = 0.0000 -0.0000 -4.8679 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 41 -118084.0900 -118084.0864 -118084.1672 0.0024 -4.7825
Dipole moment in unit cell = 0.0000 -0.0000 -4.8687 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 42 -118084.0900 -118084.0848 -118084.1656 0.0021 -4.7819
Dipole moment in unit cell = 0.0000 -0.0000 -4.8680 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 43 -118084.0901 -118084.0839 -118084.1646 0.0011 -4.7817
Dipole moment in unit cell = 0.0000 -0.0000 -4.8680 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 44 -118084.0900 -118084.0850 -118084.1657 0.0015 -4.7820
Dipole moment in unit cell = 0.0000 -0.0000 -4.8700 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 45 -118084.0900 -118084.0859 -118084.1667 0.0013 -4.7820
Dipole moment in unit cell = 0.0000 -0.0000 -4.8725 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 46 -118084.0900 -118084.0867 -118084.1675 0.0007 -4.7817
Dipole moment in unit cell = 0.0000 -0.0000 -4.8687 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 47 -118084.0900 -118084.0872 -118084.1680 0.0011 -4.7823
Dipole moment in unit cell = 0.0000 -0.0000 -4.8688 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 48 -118084.0899 -118084.0872 -118084.1681 0.0011 -4.7823
Dipole moment in unit cell = 0.0000 -0.0000 -4.8734 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 49 -118084.0899 -118084.0894 -118084.1702 0.0006 -4.7819
Dipole moment in unit cell = 0.0000 -0.0000 -4.8733 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 50 -118084.0899 -118084.0895 -118084.1704 0.0006 -4.7819
Dipole moment in unit cell = 0.0000 -0.0000 -4.8731 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 51 -118084.0899 -118084.0898 -118084.1706 0.0005 -4.7819
Dipole moment in unit cell = 0.0000 -0.0000 -4.8731 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 52 -118084.0900 -118084.0899 -118084.1707 0.0004 -4.7819
Dipole moment in unit cell = 0.0000 -0.0000 -4.8715 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: E_KS(eV) = -118084.0902
siesta: Atomic forces (eV/Ang):
1 -0.250633 -1.480353 0.586952
2 0.091004 0.036403 0.162457
3 0.163644 0.301627 -0.058705
4 0.686656 -0.450665 0.131075
5 -0.159012 0.383876 -0.061029
6 -0.289808 -0.166916 0.214763
7 -0.042710 0.803683 -0.020625
8 -0.035037 -0.484112 -0.001312
9 0.212218 -0.565557 0.381103
10 -0.032388 0.024757 0.146181
11 0.004355 0.519831 -0.028618
12 -0.694899 0.282696 0.431512
13 0.030522 -0.200676 0.329169
14 0.003987 -0.597132 0.704922
15 0.007099 -0.109923 0.324586
16 0.000420 -0.581438 0.713668
17 0.008616 0.416524 0.491076
18 -0.016142 -0.370755 0.246294
19 -0.030166 0.132055 0.140373
20 0.361059 1.129599 -2.047252
21 0.014775 0.121507 0.147112
22 -0.386269 0.761640 0.245231
23 0.005219 0.076501 0.132277
24 0.010432 -0.008445 1.304191
25 0.118955 -0.034309 0.207236
26 0.030450 0.182630 0.076378
27 -0.071216 0.003449 0.180426
28 0.005828 0.134743 0.050509
29 -0.066504 -0.010952 0.795151
30 -0.025287 0.357125 0.040088
31 0.015433 -0.012994 -0.033202
32 0.813043 -0.277865 2.262077
33 -0.002011 -0.012463 -0.037860
34 -0.657858 -0.245425 0.561660
35 0.000087 0.036716 -0.018712
36 0.058501 -0.012343 0.258299
37 -0.039292 0.205445 0.097436
38 -0.036206 -0.156926 0.137806
39 0.241643 -0.360088 -0.384729
40 -0.012499 -0.161029 0.047321
41 -0.178691 -0.393307 -0.333069
42 0.031320 -0.192047 0.052794
43 -0.024192 0.055646 0.048049
44 0.201960 0.023417 -0.183270
45 -0.024802 0.281848 0.143937
46 0.014071 1.006978 -0.282984
47 0.021559 0.037936 0.050840
48 -0.239169 0.008167 -0.343009
49 0.010849 0.063508 0.488057
50 0.004766 -0.091083 0.257273
51 -0.016637 -0.065539 -0.128312
52 0.035374 -0.092432 0.361078
53 0.006574 -0.182588 -0.340016
54 -0.039430 -0.091556 0.351493
55 -0.008061 0.067982 0.493728
56 0.163069 0.053343 -0.091134
57 0.007338 0.070926 0.422614
58 -0.081965 -0.013411 0.036892
59 -0.005993 0.059470 0.386546
60 -0.088373 0.181454 -0.809610
61 -0.013115 0.055433 0.065739
62 -0.032663 -0.009231 -0.133143
63 0.038125 0.051370 0.033102
64 0.005593 -0.043912 0.061251
65 -0.016362 0.047022 0.039611
66 0.034402 -0.025806 -0.036529
67 0.028745 -0.051376 -0.180349
68 0.000796 0.023825 -0.224400
69 0.014706 -0.111907 -0.168010
70 -0.010966 0.060572 -0.157657
71 -0.040527 -0.092267 -0.170458
72 0.013145 0.037585 -0.158851
73 0.002494 -0.004843 -0.032139
74 0.004945 0.007939 0.013993
75 -0.002053 -0.003533 -0.017021
76 0.005131 0.015714 0.015556
77 0.004008 -0.004328 -0.020800
78 -0.005190 0.009881 0.013804
79 -0.006437 0.011340 0.016353
80 -0.000357 -0.004171 0.028187
81 -0.004841 0.017957 0.023375
82 0.002921 -0.014202 0.043588
83 0.013985 0.016062 0.018452
84 -0.001063 -0.011007 0.041648
85 -0.002902 0.032034 0.090462
86 0.001186 0.036982 0.063691
87 -0.001012 0.041542 0.091028
88 -0.000452 0.039766 0.075988
89 0.001776 0.033185 0.098620
90 -0.003750 0.037449 0.076675
91 0.003312 -0.027907 -0.110104
92 0.004244 -0.010193 -0.118537
93 -0.002563 -0.029246 -0.118910
94 -0.001873 -0.006613 -0.115873
95 -0.001702 -0.028917 -0.111926
96 -0.002908 -0.005939 -0.114569
97 -0.000031 0.022328 0.155523
98 0.000280 0.020199 0.161743
99 0.000563 0.023864 0.156407
100 0.000267 0.021666 0.163522
101 0.000005 0.022145 0.155070
102 0.001022 0.020682 0.162719
103 0.002683 -0.014521 0.017565
104 0.002734 -0.021631 0.018385
105 -0.001311 -0.014787 0.016044
106 -0.000592 -0.020431 0.015115
107 -0.000981 -0.013491 0.017987
108 -0.000983 -0.019725 0.019752
109 0.000281 -0.169252 -0.168875
110 0.000197 -0.169884 -0.172321
111 0.000119 -0.168039 -0.169293
112 0.000199 -0.169111 -0.172523
113 -0.001462 -0.167284 -0.169246
114 -0.001291 -0.170281 -0.172932
115 -0.000715 0.067245 -0.203711
116 -0.001165 0.071444 -0.205019
117 -0.000399 0.066773 -0.201839
118 -0.001107 0.069616 -0.205307
119 0.000821 0.064733 -0.203875
120 0.000414 0.070902 -0.203638
121 -0.000253 0.067616 -0.342133
122 -0.000217 0.066313 -0.338674
123 0.000143 0.068403 -0.336530
124 0.000381 0.067287 -0.335306
125 -0.000011 0.066984 -0.349920
126 0.000022 0.065062 -0.349931
127 -0.000046 -0.029887 -0.205494
128 0.000009 -0.030579 -0.207763
129 0.000051 -0.030750 -0.210406
130 -0.000033 -0.031005 -0.209987
131 0.000006 -0.028752 -0.197173
132 -0.000044 -0.028922 -0.196164
133 -0.122680 0.219036 -2.522684
134 0.544624 0.162135 -1.966183
----------------------------------------
Tot 0.275853 0.515512 -0.598066
----------------------------------------
Max 2.522684
Res 0.322406 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.522684 constrained
Stress-tensor-Voigt (kbar): -16.89 -17.54 -9.24 0.05 0.04 -0.09
(Free)E + p*V (eV/cell) -118036.0122
Target enthalpy (eV/cell) -118084.1710
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 2.369 1.063 0.011 0.216 0.346 0.219 0.062 0.056 0.073
0.071 0.050 0.068 0.064 0.068
134 2.306 0.986 0.014 0.220 0.323 0.220 0.067 0.063 0.076
0.076 0.050 0.070 0.068 0.075
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.719 1.835 -0.028 1.744 1.628 1.772 -0.103 -0.068 -0.089
0.005 0.006 0.005 0.004 0.007
2 6.774 1.849 -0.031 1.686 1.905 1.634 -0.083 -0.144 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.744 1.849 -0.027 1.673 1.895 1.616 -0.076 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.651 1.839 -0.015 1.743 1.609 1.680 -0.082 -0.065 -0.079
0.005 0.004 0.003 0.005 0.004
5 6.744 1.850 -0.027 1.672 1.895 1.616 -0.076 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.655 1.843 -0.018 1.746 1.604 1.685 -0.084 -0.064 -0.080
0.005 0.004 0.004 0.005 0.005
7 6.783 1.849 -0.032 1.674 1.920 1.651 -0.081 -0.151 -0.076
0.006 0.006 0.004 0.006 0.006
8 6.758 1.849 -0.029 1.662 1.901 1.640 -0.079 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.707 1.832 -0.023 1.728 1.634 1.764 -0.098 -0.069 -0.088
0.005 0.006 0.005 0.004 0.007
10 6.773 1.850 -0.031 1.685 1.905 1.634 -0.083 -0.143 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.755 1.851 -0.029 1.655 1.919 1.623 -0.073 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.668 1.824 -0.019 1.782 1.671 1.621 -0.089 -0.086 -0.060
0.005 0.005 0.003 0.006 0.004
25 6.799 1.858 -0.041 1.767 1.748 1.738 -0.104 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.811 1.858 -0.043 1.753 1.756 1.765 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.800 1.859 -0.041 1.766 1.751 1.738 -0.104 -0.106 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.753 1.758 1.766 -0.100 -0.108 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.799 1.857 -0.040 1.780 1.738 1.738 -0.107 -0.104 -0.095
0.007 0.007 0.006 0.007 0.006
30 6.804 1.859 -0.042 1.752 1.741 1.773 -0.100 -0.105 -0.106
0.006 0.007 0.006 0.008 0.007
31 6.808 1.859 -0.043 1.752 1.769 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.006
32 6.820 1.868 -0.048 1.785 1.717 1.772 -0.107 -0.102 -0.104
0.008 0.009 0.006 0.009 0.008
33 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.006
34 6.847 1.867 -0.052 1.802 1.722 1.790 -0.115 -0.097 -0.112
0.008 0.010 0.007 0.009 0.008
35 6.809 1.860 -0.043 1.753 1.767 1.749 -0.100 -0.111 -0.100
0.006 0.008 0.006 0.008 0.007
36 6.802 1.858 -0.042 1.780 1.726 1.756 -0.106 -0.101 -0.102
0.007 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.768 1.752 1.769 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.771 1.755 1.765 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.775 1.762 1.770 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.855 -0.044 1.775 1.765 1.768 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.834 1.855 -0.044 1.770 1.767 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.832 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.763 1.759 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.846 1.855 -0.045 1.774 1.773 1.780 -0.110 -0.107 -0.110
0.007 0.009 0.006 0.009 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 1.771 1.765 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 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
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 0.398 0.210 1.970 1.979 1.972 1.982 1.967 0.008
0.007 0.008 0.005 0.007 0.239 0.233 0.217
14 11.184 0.374 0.222 1.962 1.981 1.969 1.974 1.969 0.008
0.006 0.009 0.008 0.008 0.216 0.235 0.243
15 11.199 0.393 0.212 1.970 1.978 1.972 1.982 1.967 0.008
0.007 0.008 0.005 0.007 0.239 0.233 0.218
16 11.183 0.371 0.223 1.962 1.981 1.969 1.974 1.969 0.008
0.006 0.009 0.008 0.008 0.216 0.235 0.244
17 11.232 0.459 0.186 1.976 1.977 1.976 1.985 1.970 0.008
0.008 0.009 0.004 0.006 0.243 0.233 0.193
18 11.190 0.385 0.228 1.960 1.981 1.969 1.973 1.967 0.008
0.006 0.009 0.009 0.008 0.205 0.237 0.244
19 11.150 0.326 0.245 1.949 1.976 1.966 1.974 1.967 0.009
0.008 0.010 0.008 0.010 0.235 0.236 0.231
20 11.253 0.408 0.277 1.980 1.972 1.957 1.974 1.980 0.005
0.008 0.007 0.008 0.005 0.237 0.212 0.224
21 11.150 0.326 0.244 1.949 1.976 1.966 1.974 1.967 0.009
0.008 0.010 0.008 0.010 0.235 0.236 0.231
22 11.224 0.396 0.283 1.981 1.974 1.950 1.975 1.981 0.004
0.009 0.007 0.008 0.004 0.232 0.200 0.220
23 11.141 0.322 0.246 1.950 1.976 1.964 1.973 1.964 0.010
0.008 0.010 0.008 0.010 0.234 0.234 0.231
24 11.251 0.478 0.169 1.980 1.981 1.973 1.981 1.972 0.006
0.007 0.009 0.006 0.006 0.226 0.233 0.224
37 11.200 0.389 0.210 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.236
38 11.183 0.362 0.221 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.227
39 11.167 0.302 0.260 1.976 1.980 1.972 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.222 0.238 0.238
40 11.193 0.372 0.218 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.227
41 11.165 0.297 0.264 1.976 1.979 1.971 1.979 1.973 0.005
0.004 0.005 0.005 0.006 0.226 0.238 0.237
42 11.191 0.371 0.219 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.227
43 11.192 0.375 0.216 1.974 1.980 1.975 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.235
44 11.165 0.306 0.255 1.976 1.980 1.972 1.980 1.975 0.006
0.005 0.006 0.004 0.005 0.232 0.236 0.228
45 11.188 0.369 0.219 1.974 1.980 1.974 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.111 0.220 0.301 1.972 1.978 1.969 1.980 1.974 0.005
0.004 0.005 0.004 0.005 0.230 0.237 0.225
47 11.190 0.372 0.217 1.974 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.235
48 11.167 0.311 0.252 1.976 1.980 1.972 1.980 1.975 0.006
0.005 0.006 0.004 0.005 0.233 0.235 0.226
61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.233
62 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.232
63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
64 11.150 0.308 0.248 1.976 1.980 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.222 0.230
65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
66 11.156 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.225 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.230
68 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.230
69 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 0.232 0.230 0.228
70 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 0.229 0.230 0.230
71 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 0.232 0.230 0.229
72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 305 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.48008146 0.45061488 0.38293275 2 1 O
0.48443213 0.91833378 0.37579019 2 2 O
0.98531497 0.16959081 0.37614475 2 3 O
1.01181014 0.66156846 0.38249191 2 4 O
0.64996608 0.16942889 0.37618493 2 5 O
0.62133274 0.66083763 0.38238606 2 6 O
0.81781592 0.41993356 0.37763496 2 7 O
0.81782665 0.92044190 0.37520190 2 8 O
0.15437738 0.44776126 0.38285580 2 9 O
0.15085629 0.91818593 0.37588291 2 10 O
0.31775049 0.16860831 0.37638948 2 11 O
0.32154442 0.65084187 0.38764876 2 12 O
0.65132132 0.33798437 0.36759317 3 13 Zn
0.65064759 0.83958255 0.36510395 3 14 Zn
0.98407042 0.33778962 0.36758762 3 15 Zn
0.98473550 0.83956066 0.36512636 3 16 Zn
0.31748488 0.33382737 0.36648173 3 17 Zn
0.31776694 0.84349676 0.36594017 3 18 Zn
0.48466379 0.08542901 0.36567723 3 19 Zn
0.49195129 0.57689420 0.35627164 3 20 Zn
0.15077603 0.08540035 0.36569533 3 21 Zn
0.14618593 0.57718955 0.35558041 3 22 Zn
0.81764839 0.08775726 0.36567168 3 23 Zn
0.81757231 0.58590229 0.36527489 3 24 Zn
0.64868172 0.33277567 0.32398364 2 25 O
0.65046638 0.82599091 0.32286637 2 26 O
0.98652245 0.33268736 0.32398357 2 27 O
0.98482156 0.82622043 0.32293272 2 28 O
0.31784799 0.33313226 0.32295960 2 29 O
0.31776372 0.82323847 0.32396751 2 30 O
0.48400218 0.08070492 0.32223265 2 31 O
0.48045959 0.58087160 0.31394859 2 32 O
0.15145254 0.08061808 0.32227119 2 33 O
0.15495774 0.58112660 0.31654193 2 34 O
0.81763411 0.08096242 0.32219481 2 35 O
0.81739535 0.58272499 0.32335756 2 36 O
0.81780611 0.41096326 0.30946595 3 37 Zn
0.81780417 0.91378066 0.30931218 3 38 Zn
0.14946638 0.40866039 0.30836497 3 39 Zn
0.15174807 0.91329499 0.30947390 3 40 Zn
0.48574061 0.40790725 0.30822675 3 41 Zn
0.48364040 0.91336557 0.30946855 3 42 Zn
0.65104838 0.16359294 0.30887125 3 43 Zn
0.65504721 0.66546415 0.30716230 3 44 Zn
0.31777579 0.16189566 0.30832697 3 45 Zn
0.31699975 0.66771413 0.30617746 3 46 Zn
0.98440437 0.16367353 0.30896950 3 47 Zn
0.98104505 0.66522874 0.30745418 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
0.16097673 0.58133827 0.40837927 1 133 Al
0.46666540 0.58255329 0.40775697 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.6939 D
Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118084.0991 -118084.0594 -118084.1402 0.0495 -4.7809
Dipole moment in unit cell = 0.0000 -0.0000 -11.0649 D
Electric field for dipole correction = -0.000000 0.000000 0.003058 Ry/Bohr/e
siesta: 2 -118086.4691 -118083.8198 -118083.9023 0.4540 -4.1756
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: 3 -118084.1185 -118084.0565 -118084.0578 0.0549 -4.7441
Dipole moment in unit cell = 0.0000 -0.0000 -4.9281 D
Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: 4 -118084.0915 -118084.0590 -118084.1260 0.0395 -4.7720
Dipole moment in unit cell = 0.0000 -0.0000 -4.9351 D
Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 5 -118084.0915 -118084.0589 -118084.1396 0.0392 -4.7718
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: 6 -118084.0914 -118084.0601 -118084.1406 0.0365 -4.7769
Dipole moment in unit cell = 0.0000 -0.0000 -4.8625 D
Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 7 -118084.0905 -118084.0625 -118084.1424 0.0343 -4.7878
Dipole moment in unit cell = 0.0000 -0.0000 -4.9390 D
Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e
siesta: 8 -118084.0939 -118084.0663 -118084.1473 0.0259 -4.7864
Dipole moment in unit cell = 0.0000 -0.0000 -4.8717 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 9 -118084.0898 -118084.0715 -118084.1497 0.0230 -4.7893
Dipole moment in unit cell = 0.0000 -0.0000 -4.8938 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: 10 -118084.0901 -118084.0719 -118084.1536 0.0218 -4.7873
Dipole moment in unit cell = 0.0000 -0.0000 -4.9118 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 11 -118084.0908 -118084.0790 -118084.1601 0.0122 -4.7864
Dipole moment in unit cell = 0.0000 -0.0000 -4.8983 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 12 -118084.0904 -118084.0818 -118084.1622 0.0091 -4.7872
Dipole moment in unit cell = 0.0000 -0.0000 -4.9091 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 13 -118084.0900 -118084.0856 -118084.1664 0.0046 -4.7833
Dipole moment in unit cell = 0.0000 -0.0000 -4.9003 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 14 -118084.0900 -118084.0877 -118084.1686 0.0022 -4.7836
Dipole moment in unit cell = 0.0000 -0.0000 -4.8959 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: 15 -118084.0900 -118084.0885 -118084.1695 0.0014 -4.7835
Dipole moment in unit cell = 0.0000 -0.0000 -4.8876 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 16 -118084.0901 -118084.0893 -118084.1704 0.0006 -4.7843
Dipole moment in unit cell = 0.0000 -0.0000 -4.8874 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 17 -118084.0900 -118084.0894 -118084.1704 0.0003 -4.7840
Dipole moment in unit cell = 0.0000 -0.0000 -4.8861 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: E_KS(eV) = -118084.0896
siesta: Atomic forces (eV/Ang):
1 -0.248993 -1.415109 0.614410
2 0.091173 0.039129 0.164855
3 0.162449 0.297292 -0.057408
4 0.687846 -0.453911 0.153115
5 -0.157790 0.378344 -0.059857
6 -0.299082 -0.171891 0.236866
7 -0.042302 0.791468 -0.017778
8 -0.034586 -0.477666 0.000022
9 0.207406 -0.517093 0.407010
10 -0.033326 0.027190 0.148795
11 0.004088 0.513521 -0.027750
12 -0.672933 0.270455 0.427369
13 0.027057 -0.193910 0.327249
14 0.003120 -0.598625 0.698765
15 0.009983 -0.104383 0.322470
16 0.001703 -0.583466 0.701206
17 0.009339 0.414214 0.485926
18 -0.015299 -0.385312 0.239384
19 -0.030197 0.130018 0.138505
20 0.354543 1.117528 -2.025785
21 0.015025 0.119544 0.145078
22 -0.376438 0.751959 0.220983
23 0.005135 0.075219 0.130143
24 0.010083 0.001567 1.294470
25 0.116518 -0.034258 0.204873
26 0.030105 0.179793 0.077236
27 -0.069452 0.003336 0.178542
28 0.005844 0.132279 0.051373
29 -0.065653 -0.011435 0.788083
30 -0.024822 0.351790 0.040590
31 0.015391 -0.013032 -0.033317
32 0.802677 -0.278102 2.224587
33 -0.002131 -0.012505 -0.037732
34 -0.647767 -0.240883 0.545889
35 0.000067 0.035947 -0.018653
36 0.057882 -0.011193 0.258263
37 -0.038812 0.203841 0.096234
38 -0.035641 -0.155441 0.136060
39 0.239250 -0.351281 -0.377818
40 -0.012691 -0.159414 0.046628
41 -0.176032 -0.391175 -0.334386
42 0.031424 -0.189473 0.051848
43 -0.023947 0.055423 0.047685
44 0.200930 0.018341 -0.195189
45 -0.024707 0.279807 0.142834
46 0.014592 0.995119 -0.282740
47 0.021299 0.037990 0.050372
48 -0.234434 0.005758 -0.351613
49 0.010714 0.062609 0.486315
50 0.004677 -0.090412 0.256334
51 -0.016673 -0.064186 -0.124675
52 0.035671 -0.091909 0.360473
53 0.006718 -0.179459 -0.333601
54 -0.039611 -0.091085 0.351010
55 -0.008114 0.067577 0.493038
56 0.160390 0.052199 -0.083979
57 0.007364 0.070396 0.422094
58 -0.080574 -0.013751 0.041192
59 -0.005894 0.058774 0.385408
60 -0.087066 0.179213 -0.795415
61 -0.013077 0.055215 0.066420
62 -0.032355 -0.009204 -0.130305
63 0.037954 0.051338 0.033868
64 0.006378 -0.043626 0.060715
65 -0.016234 0.046998 0.040367
66 0.033262 -0.025798 -0.035507
67 0.028307 -0.051487 -0.178317
68 0.000775 0.024399 -0.222835
69 0.014255 -0.111399 -0.166441
70 -0.011071 0.059920 -0.155988
71 -0.039631 -0.091940 -0.168966
72 0.013270 0.037312 -0.157241
73 0.002460 -0.004779 -0.032536
74 0.004874 0.008131 0.013430
75 -0.002050 -0.003547 -0.017440
76 0.004971 0.015843 0.015218
77 0.004021 -0.004323 -0.021235
78 -0.004927 0.010101 0.013366
79 -0.006301 0.011349 0.016231
80 -0.000352 -0.004463 0.028167
81 -0.004684 0.017894 0.022912
82 0.002970 -0.014170 0.043107
83 0.013738 0.016025 0.018172
84 -0.001108 -0.011061 0.041313
85 -0.002916 0.032049 0.090661
86 0.001101 0.036921 0.064032
87 -0.001032 0.041492 0.091241
88 -0.000511 0.039640 0.075947
89 0.001815 0.033164 0.098797
90 -0.003614 0.037381 0.076916
91 0.003220 -0.027927 -0.109866
92 0.004095 -0.010122 -0.118349
93 -0.002514 -0.029212 -0.118570
94 -0.001828 -0.006597 -0.115632
95 -0.001661 -0.028970 -0.111780
96 -0.002799 -0.005855 -0.114399
97 -0.000009 0.022354 0.155460
98 0.000305 0.020200 0.161755
99 0.000557 0.023876 0.156287
100 0.000296 0.021644 0.163445
101 -0.000010 0.022156 0.154970
102 0.000974 0.020680 0.162669
103 0.002674 -0.014505 0.017491
104 0.002742 -0.021628 0.018305
105 -0.001321 -0.014758 0.016016
106 -0.000627 -0.020455 0.015064
107 -0.000958 -0.013453 0.017946
108 -0.000953 -0.019738 0.019701
109 0.000295 -0.169273 -0.168897
110 0.000209 -0.169895 -0.172373
111 0.000097 -0.168067 -0.169305
112 0.000176 -0.169128 -0.172557
113 -0.001457 -0.167317 -0.169259
114 -0.001287 -0.170300 -0.172942
115 -0.000728 0.067254 -0.203731
116 -0.001179 0.071464 -0.205036
117 -0.000381 0.066781 -0.201866
118 -0.001088 0.069633 -0.205336
119 0.000814 0.064747 -0.203914
120 0.000406 0.070925 -0.203694
121 -0.000244 0.067632 -0.342082
122 -0.000214 0.066341 -0.338620
123 0.000135 0.068429 -0.336476
124 0.000373 0.067302 -0.335270
125 -0.000007 0.067007 -0.349866
126 0.000039 0.065083 -0.349901
127 -0.000047 -0.029896 -0.205560
128 0.000009 -0.030587 -0.207824
129 0.000051 -0.030760 -0.210474
130 -0.000033 -0.031015 -0.210048
131 0.000006 -0.028761 -0.197240
132 -0.000043 -0.028931 -0.196224
133 -0.111932 0.186492 -2.527606
134 0.516411 0.131658 -1.986809
----------------------------------------
Tot 0.278347 0.491163 -0.612443
----------------------------------------
Max 2.527606
Res 0.319638 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.527606 constrained
Stress-tensor-Voigt (kbar): -16.87 -17.51 -9.24 0.05 0.06 -0.09
(Free)E + p*V (eV/cell) -118036.0659
Target enthalpy (eV/cell) -118084.1706
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 1.070 0.011 0.216 0.347 0.219 0.062 0.056 0.073
0.071 0.050 0.068 0.064 0.068
134 2.311 0.992 0.014 0.219 0.324 0.220 0.066 0.063 0.075
0.076 0.050 0.070 0.067 0.074
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.718 1.835 -0.027 1.742 1.628 1.772 -0.102 -0.067 -0.089
0.005 0.006 0.005 0.004 0.007
2 6.774 1.849 -0.031 1.686 1.905 1.634 -0.083 -0.144 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.744 1.849 -0.027 1.673 1.894 1.616 -0.076 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.651 1.839 -0.016 1.742 1.610 1.680 -0.082 -0.065 -0.079
0.005 0.004 0.003 0.005 0.004
5 6.744 1.850 -0.027 1.672 1.895 1.616 -0.076 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.655 1.843 -0.019 1.746 1.605 1.685 -0.084 -0.064 -0.080
0.005 0.004 0.004 0.005 0.005
7 6.783 1.849 -0.032 1.674 1.920 1.652 -0.081 -0.151 -0.076
0.006 0.006 0.004 0.006 0.006
8 6.758 1.849 -0.029 1.662 1.901 1.640 -0.079 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.706 1.832 -0.023 1.727 1.634 1.764 -0.097 -0.069 -0.088
0.005 0.006 0.005 0.004 0.007
10 6.773 1.850 -0.031 1.685 1.905 1.634 -0.083 -0.143 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.755 1.851 -0.029 1.656 1.918 1.623 -0.073 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.667 1.824 -0.019 1.781 1.672 1.620 -0.089 -0.087 -0.060
0.005 0.005 0.003 0.006 0.004
25 6.799 1.858 -0.041 1.767 1.748 1.738 -0.104 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.811 1.858 -0.043 1.753 1.756 1.765 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.800 1.859 -0.041 1.766 1.751 1.738 -0.104 -0.106 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.753 1.758 1.766 -0.100 -0.108 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.800 1.857 -0.041 1.780 1.738 1.739 -0.107 -0.104 -0.095
0.007 0.007 0.006 0.007 0.006
30 6.804 1.859 -0.042 1.752 1.741 1.772 -0.100 -0.105 -0.106
0.006 0.007 0.006 0.008 0.007
31 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.006
32 6.821 1.868 -0.048 1.785 1.719 1.772 -0.107 -0.102 -0.104
0.008 0.009 0.006 0.009 0.008
33 6.808 1.859 -0.043 1.752 1.768 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.006
34 6.847 1.867 -0.052 1.802 1.723 1.790 -0.115 -0.097 -0.112
0.008 0.010 0.007 0.009 0.008
35 6.809 1.860 -0.043 1.753 1.767 1.749 -0.100 -0.111 -0.100
0.006 0.008 0.006 0.008 0.007
36 6.803 1.858 -0.042 1.780 1.726 1.756 -0.106 -0.101 -0.102
0.007 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.767 1.752 1.769 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.771 1.755 1.765 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.855 -0.044 1.775 1.765 1.768 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.771 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.760 1.760 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.834 1.855 -0.044 1.769 1.767 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.832 1.855 -0.043 1.770 1.763 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.763 1.759 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.846 1.855 -0.045 1.773 1.773 1.780 -0.110 -0.107 -0.110
0.007 0.009 0.006 0.009 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 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
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 0.397 0.210 1.970 1.979 1.972 1.982 1.967 0.008
0.007 0.008 0.005 0.007 0.239 0.233 0.217
14 11.183 0.373 0.222 1.962 1.981 1.969 1.974 1.969 0.008
0.006 0.009 0.008 0.008 0.216 0.235 0.243
15 11.198 0.392 0.212 1.970 1.978 1.972 1.982 1.967 0.008
0.007 0.008 0.005 0.007 0.239 0.233 0.218
16 11.182 0.370 0.223 1.962 1.981 1.969 1.974 1.969 0.008
0.006 0.009 0.008 0.008 0.216 0.235 0.244
17 11.231 0.458 0.186 1.976 1.977 1.976 1.985 1.970 0.008
0.008 0.009 0.004 0.006 0.243 0.233 0.193
18 11.190 0.384 0.228 1.960 1.981 1.968 1.973 1.967 0.008
0.006 0.009 0.009 0.008 0.206 0.237 0.244
19 11.150 0.326 0.245 1.949 1.976 1.966 1.974 1.967 0.009
0.008 0.010 0.008 0.010 0.235 0.236 0.231
20 11.251 0.406 0.278 1.980 1.972 1.957 1.974 1.980 0.005
0.008 0.007 0.008 0.005 0.237 0.211 0.224
21 11.150 0.326 0.244 1.949 1.976 1.966 1.974 1.967 0.009
0.008 0.010 0.008 0.010 0.235 0.236 0.231
22 11.222 0.394 0.284 1.981 1.974 1.950 1.975 1.980 0.004
0.009 0.007 0.008 0.005 0.232 0.200 0.220
23 11.141 0.322 0.246 1.950 1.976 1.964 1.973 1.964 0.010
0.008 0.010 0.008 0.010 0.234 0.234 0.231
24 11.250 0.477 0.170 1.980 1.981 1.973 1.981 1.972 0.006
0.007 0.009 0.006 0.006 0.226 0.233 0.224
37 11.200 0.388 0.210 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.236
38 11.183 0.362 0.221 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.227
39 11.167 0.303 0.260 1.976 1.980 1.972 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.222 0.237 0.238
40 11.193 0.372 0.218 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.227
41 11.165 0.297 0.263 1.976 1.980 1.971 1.979 1.973 0.005
0.004 0.005 0.005 0.006 0.225 0.238 0.237
42 11.191 0.371 0.219 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.227
43 11.192 0.375 0.216 1.974 1.980 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
44 11.165 0.307 0.255 1.976 1.980 1.972 1.980 1.975 0.006
0.005 0.006 0.004 0.005 0.232 0.236 0.228
45 11.188 0.369 0.219 1.974 1.980 1.974 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.111 0.222 0.300 1.972 1.978 1.969 1.980 1.974 0.005
0.004 0.005 0.004 0.005 0.230 0.237 0.225
47 11.190 0.372 0.217 1.974 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
48 11.167 0.311 0.252 1.976 1.980 1.972 1.980 1.975 0.006
0.005 0.006 0.004 0.005 0.233 0.235 0.226
61 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.233
62 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.232
63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
64 11.150 0.308 0.248 1.976 1.980 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.222 0.231
65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
66 11.156 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.225 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.230
68 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.230
69 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 0.232 0.230 0.228
70 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 0.229 0.230 0.230
71 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 0.232 0.230 0.229
72 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0447
* Maximum dynamic memory allocated = 308 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.47982154 0.45250308 0.38412590 2 1 O
0.48495270 0.91854372 0.37610319 2 2 O
0.98582747 0.17020586 0.37616488 2 3 O
1.01849825 0.65899164 0.38383506 2 4 O
0.64945744 0.17017127 0.37620740 2 5 O
0.61534515 0.65877004 0.38377035 2 6 O
0.81775494 0.42129199 0.37788425 2 7 O
0.81777899 0.91934865 0.37533074 2 8 O
0.15441238 0.45119999 0.38393020 2 9 O
0.15047690 0.91832678 0.37618590 2 10 O
0.31776255 0.17007456 0.37643537 2 11 O
0.32047484 0.64941744 0.38941614 2 12 O
0.65146884 0.33765830 0.36775809 3 13 Zn
0.65050541 0.83810560 0.36539861 3 14 Zn
0.98400986 0.33760842 0.36774785 3 15 Zn
0.98489140 0.83813733 0.36541655 3 16 Zn
0.31751552 0.33573221 0.36722362 3 17 Zn
0.31775954 0.84461324 0.36580135 3 18 Zn
0.48457280 0.08550689 0.36573849 3 19 Zn
0.49374665 0.57796276 0.35447692 3 20 Zn
0.15082927 0.08545625 0.36576035 3 21 Zn
0.14488530 0.57746005 0.35468796 3 22 Zn
0.81766163 0.08786132 0.36573198 3 23 Zn
0.81757005 0.58609073 0.36593787 3 24 Zn
0.64870893 0.33315791 0.32411757 2 25 O
0.65045468 0.82580052 0.32297536 2 26 O
0.98658924 0.33311226 0.32410080 2 27 O
0.98489895 0.82595687 0.32302866 2 28 O
0.31769838 0.33377405 0.32357799 2 29 O
0.31771680 0.82336063 0.32401836 2 30 O
0.48396748 0.08065087 0.32220797 2 31 O
0.48204650 0.58025681 0.31341742 2 32 O
0.15150534 0.08056702 0.32224562 2 33 O
0.15378090 0.58066216 0.31564702 2 34 O
0.81764058 0.08100455 0.32217098 2 35 O
0.81751665 0.58311831 0.32366525 2 36 O
0.81772501 0.41130875 0.30946839 3 37 Zn
0.81772330 0.91354284 0.30936029 3 38 Zn
0.15003153 0.40719893 0.30799940 3 39 Zn
0.15163720 0.91307429 0.30946614 3 40 Zn
0.48530077 0.40620558 0.30785561 3 41 Zn
0.48380704 0.91308527 0.30945905 3 42 Zn
0.65098974 0.16361403 0.30888122 3 43 Zn
0.65629000 0.66598266 0.30676850 3 44 Zn
0.31772004 0.16246023 0.30837732 3 45 Zn
0.31690742 0.67080909 0.30572109 3 46 Zn
0.98445755 0.16366383 0.30897523 3 47 Zn
0.97986193 0.66567944 0.30701497 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
0.16082249 0.57970296 0.40630850 1 133 Al
0.46737566 0.58083134 0.40607222 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -9.9082 D
Electric field for dipole correction = -0.000000 0.000000 0.002739 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.3960 -118085.0164 -118085.0974 0.5733 -4.3369
Dipole moment in unit cell = -0.0000 0.0000 28.2620 D
Electric field for dipole correction = 0.000000 -0.000000 -0.007812 Ry/Bohr/e
siesta: 2 -118226.8445 -118074.4111 -118074.4111 3.4999 -1.1906
Dipole moment in unit cell = 0.0000 -0.0000 -9.0084 D
Electric field for dipole correction = -0.000000 0.000000 0.002490 Ry/Bohr/e
siesta: 3 -118086.6825 -118085.0369 -118085.2071 0.5330 -4.2982
Dipole moment in unit cell = 0.0000 -0.0000 -3.6400 D
Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 4 -118085.8378 -118084.6578 -118084.6578 0.8362 -4.2080
Dipole moment in unit cell = 0.0000 -0.0000 -4.7230 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 5 -118085.2688 -118084.8047 -118084.9097 0.4431 -4.3462
Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 6 -118084.9671 -118084.9042 -118084.9781 0.1919 -4.4468
Dipole moment in unit cell = 0.0000 -0.0000 -5.9895 D
Electric field for dipole correction = -0.000000 0.000000 0.001656 Ry/Bohr/e
siesta: 7 -118085.0484 -118084.9445 -118085.0251 0.2472 -4.4121
Dipole moment in unit cell = 0.0000 -0.0000 -5.9486 D
Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e
siesta: 8 -118085.0422 -118084.9431 -118084.9748 0.2456 -4.4188
Dipole moment in unit cell = 0.0000 -0.0000 -4.8136 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 9 -118085.0604 -118084.9056 -118084.9372 0.2891 -4.6213
Dipole moment in unit cell = 0.0000 -0.0000 -4.7276 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 10 -118085.1036 -118084.9016 -118084.9246 0.2996 -4.6446
Dipole moment in unit cell = 0.0000 -0.0000 -4.3723 D
Electric field for dipole correction = -0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 11 -118085.1092 -118084.8735 -118084.8933 0.2753 -4.6814
Dipole moment in unit cell = 0.0000 -0.0000 -4.5968 D
Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 12 -118085.1368 -118084.8573 -118084.8832 0.2627 -4.6273
Dipole moment in unit cell = 0.0000 -0.0000 -4.6711 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 13 -118085.2311 -118084.7623 -118084.7895 0.1771 -4.5301
Dipole moment in unit cell = 0.0000 -0.0000 -4.4879 D
Electric field for dipole correction = -0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 14 -118085.2007 -118084.7449 -118084.8148 0.2609 -4.5413
Dipole moment in unit cell = 0.0000 -0.0000 -4.4195 D
Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 15 -118085.2097 -118084.7362 -118084.8221 0.3575 -4.5340
Dipole moment in unit cell = 0.0000 -0.0000 -4.4732 D
Electric field for dipole correction = -0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 16 -118085.2104 -118084.7411 -118084.8286 0.3089 -4.5347
Dipole moment in unit cell = 0.0000 -0.0000 -4.2080 D
Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 17 -118084.9959 -118084.7772 -118084.8648 0.1528 -4.6436
Dipole moment in unit cell = 0.0000 -0.0000 -4.4223 D
Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 18 -118085.0149 -118084.7884 -118084.8620 0.1537 -4.6208
Dipole moment in unit cell = 0.0000 -0.0000 -3.9344 D
Electric field for dipole correction = -0.000000 0.000000 0.001087 Ry/Bohr/e
siesta: 19 -118084.9133 -118084.7393 -118084.7964 0.1605 -4.6975
Dipole moment in unit cell = 0.0000 -0.0000 -4.1573 D
Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 20 -118084.9165 -118084.7333 -118084.8116 0.1666 -4.6640
Dipole moment in unit cell = 0.0000 -0.0000 -4.0527 D
Electric field for dipole correction = -0.000000 0.000000 0.001120 Ry/Bohr/e
siesta: 21 -118084.9028 -118084.7211 -118084.7961 0.1652 -4.6847
Dipole moment in unit cell = 0.0000 -0.0000 -4.2944 D
Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 22 -118084.9311 -118084.7079 -118084.7819 0.1580 -4.6576
Dipole moment in unit cell = 0.0000 -0.0000 -4.2264 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 23 -118084.9049 -118084.6828 -118084.7349 0.1405 -4.6723
Dipole moment in unit cell = 0.0000 -0.0000 -4.0572 D
Electric field for dipole correction = -0.000000 0.000000 0.001121 Ry/Bohr/e
siesta: 24 -118084.8509 -118084.7102 -118084.7646 0.0771 -4.6994
Dipole moment in unit cell = 0.0000 -0.0000 -4.2522 D
Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 25 -118084.8653 -118084.7280 -118084.7993 0.1032 -4.6843
Dipole moment in unit cell = 0.0000 -0.0000 -4.2423 D
Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 26 -118084.8526 -118084.7374 -118084.7895 0.0851 -4.6888
Dipole moment in unit cell = 0.0000 -0.0000 -4.2345 D
Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 27 -118084.8689 -118084.7311 -118084.7860 0.1086 -4.6867
Dipole moment in unit cell = 0.0000 -0.0000 -4.0731 D
Electric field for dipole correction = -0.000000 0.000000 0.001126 Ry/Bohr/e
siesta: 28 -118084.8691 -118084.7409 -118084.7909 0.1075 -4.6982
Dipole moment in unit cell = 0.0000 -0.0000 -4.0577 D
Electric field for dipole correction = -0.000000 0.000000 0.001122 Ry/Bohr/e
siesta: 29 -118084.8773 -118084.7304 -118084.7828 0.1178 -4.7102
Dipole moment in unit cell = 0.0000 -0.0000 -4.0441 D
Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e
siesta: 30 -118084.8766 -118084.7318 -118084.7844 0.1186 -4.7108
Dipole moment in unit cell = 0.0000 -0.0000 -4.2910 D
Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 31 -118084.8696 -118084.7534 -118084.8064 0.1210 -4.6806
Dipole moment in unit cell = 0.0000 -0.0000 -4.2153 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 32 -118084.8729 -118084.7510 -118084.8017 0.1236 -4.6845
Dipole moment in unit cell = 0.0000 -0.0000 -4.1562 D
Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 33 -118084.8642 -118084.7462 -118084.8005 0.1128 -4.6934
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: 34 -118084.8663 -118084.8474 -118084.9045 0.1257 -4.6576
Dipole moment in unit cell = 0.0000 -0.0000 -4.2735 D
Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 35 -118084.8737 -118084.8021 -118084.8642 0.2310 -4.6632
Dipole moment in unit cell = 0.0000 -0.0000 -4.2582 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 36 -118084.8734 -118084.8708 -118084.9385 0.5167 -4.6469
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: 37 -118084.8355 -118084.9658 -118085.0374 0.1308 -4.6487
Dipole moment in unit cell = 0.0000 -0.0000 -4.3271 D
Electric field for dipole correction = -0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 38 -118084.8509 -118084.9332 -118085.0078 0.0933 -4.6595
Dipole moment in unit cell = 0.0000 -0.0000 -4.2729 D
Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 39 -118084.8513 -118084.9516 -118085.0100 0.0936 -4.6673
Dipole moment in unit cell = 0.0000 -0.0000 -4.0451 D
Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e
siesta: 40 -118084.8447 -118084.9483 -118085.0048 0.1000 -4.6964
Dipole moment in unit cell = 0.0000 -0.0000 -4.2640 D
Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 41 -118084.8444 -118085.0008 -118085.0636 0.0855 -4.6647
Dipole moment in unit cell = 0.0000 -0.0000 -4.1480 D
Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 42 -118084.8331 -118085.0279 -118085.0842 0.0642 -4.6735
Dipole moment in unit cell = 0.0000 -0.0000 -4.1371 D
Electric field for dipole correction = -0.000000 0.000000 0.001143 Ry/Bohr/e
siesta: 43 -118084.8332 -118085.0234 -118085.0894 0.0664 -4.6762
Dipole moment in unit cell = 0.0000 -0.0000 -4.1421 D
Electric field for dipole correction = -0.000000 0.000000 0.001145 Ry/Bohr/e
siesta: 44 -118084.8407 -118085.0258 -118085.0914 0.0855 -4.6761
Dipole moment in unit cell = 0.0000 -0.0000 -4.1895 D
Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 45 -118084.8326 -118085.0296 -118085.0907 0.0591 -4.6725
Dipole moment in unit cell = 0.0000 -0.0000 -4.2581 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 46 -118084.8307 -118085.0431 -118085.1067 0.0388 -4.6670
Dipole moment in unit cell = 0.0000 -0.0000 -4.2655 D
Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 47 -118084.8293 -118085.0428 -118085.1058 0.0277 -4.6673
Dipole moment in unit cell = 0.0000 -0.0000 -4.1511 D
Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 48 -118084.8349 -118084.9632 -118085.0272 0.0524 -4.6958
Dipole moment in unit cell = 0.0000 -0.0000 -4.1718 D
Electric field for dipole correction = -0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 49 -118084.8349 -118084.9552 -118085.0163 0.0511 -4.6947
Dipole moment in unit cell = 0.0000 -0.0000 -4.1893 D
Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 50 -118084.8348 -118084.9528 -118085.0137 0.0500 -4.6921
Dipole moment in unit cell = 0.0000 -0.0000 -4.1871 D
Electric field for dipole correction = -0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 51 -118084.8351 -118084.9468 -118085.0076 0.0510 -4.6926
Dipole moment in unit cell = 0.0000 -0.0000 -4.2351 D
Electric field for dipole correction = -0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: 52 -118084.8310 -118084.9393 -118084.9991 0.0411 -4.6875
Dipole moment in unit cell = 0.0000 -0.0000 -4.2531 D
Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 53 -118084.8247 -118084.9405 -118085.0024 0.0533 -4.6822
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: 54 -118084.8236 -118084.9455 -118085.0137 0.0443 -4.6811
Dipole moment in unit cell = 0.0000 -0.0000 -4.2273 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 55 -118084.8253 -118084.9390 -118085.0084 0.0099 -4.6849
Dipole moment in unit cell = 0.0000 -0.0000 -4.2128 D
Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e
siesta: 56 -118084.8261 -118084.9366 -118085.0033 0.0079 -4.6876
Dipole moment in unit cell = 0.0000 -0.0000 -4.2048 D
Electric field for dipole correction = -0.000000 0.000000 0.001162 Ry/Bohr/e
siesta: 57 -118084.8260 -118084.8999 -118084.9658 0.0108 -4.6930
Dipole moment in unit cell = 0.0000 -0.0000 -4.2206 D
Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 58 -118084.8253 -118084.8885 -118084.9545 0.0058 -4.6918
Dipole moment in unit cell = 0.0000 -0.0000 -4.2551 D
Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 59 -118084.8249 -118084.8672 -118084.9338 0.0157 -4.6902
Dipole moment in unit cell = 0.0000 -0.0000 -4.2808 D
Electric field for dipole correction = -0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 60 -118084.8253 -118084.8633 -118084.9296 0.0110 -4.6870
Dipole moment in unit cell = 0.0000 -0.0000 -4.3143 D
Electric field for dipole correction = -0.000000 0.000000 0.001192 Ry/Bohr/e
siesta: 61 -118084.8251 -118084.8550 -118084.9206 0.0058 -4.6832
Dipole moment in unit cell = 0.0000 -0.0000 -4.3153 D
Electric field for dipole correction = -0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 62 -118084.8251 -118084.8534 -118084.9187 0.0068 -4.6834
Dipole moment in unit cell = 0.0000 -0.0000 -4.3093 D
Electric field for dipole correction = -0.000000 0.000000 0.001191 Ry/Bohr/e
siesta: 63 -118084.8251 -118084.8525 -118084.9177 0.0056 -4.6842
Dipole moment in unit cell = 0.0000 -0.0000 -4.2884 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 64 -118084.8251 -118084.8440 -118084.9093 0.0063 -4.6863
Dipole moment in unit cell = 0.0000 -0.0000 -4.2952 D
Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 65 -118084.8250 -118084.8429 -118084.9082 0.0044 -4.6858
Dipole moment in unit cell = 0.0000 -0.0000 -4.2959 D
Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 66 -118084.8250 -118084.8398 -118084.9053 0.0038 -4.6856
Dipole moment in unit cell = 0.0000 -0.0000 -4.2852 D
Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 67 -118084.8251 -118084.8332 -118084.8987 0.0036 -4.6869
Dipole moment in unit cell = 0.0000 -0.0000 -4.2864 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 68 -118084.8248 -118084.8275 -118084.8929 0.0025 -4.6867
Dipole moment in unit cell = 0.0000 -0.0000 -4.2859 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 69 -118084.8250 -118084.8225 -118084.8881 0.0024 -4.6867
Dipole moment in unit cell = 0.0000 -0.0000 -4.2887 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 70 -118084.8250 -118084.8213 -118084.8868 0.0022 -4.6864
Dipole moment in unit cell = 0.0000 -0.0000 -4.2918 D
Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 71 -118084.8250 -118084.8165 -118084.8819 0.0018 -4.6859
Dipole moment in unit cell = 0.0000 -0.0000 -4.2923 D
Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 72 -118084.8250 -118084.8158 -118084.8812 0.0016 -4.6858
Dipole moment in unit cell = 0.0000 -0.0000 -4.2883 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 73 -118084.8250 -118084.8165 -118084.8819 0.0018 -4.6861
Dipole moment in unit cell = 0.0000 -0.0000 -4.2879 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 74 -118084.8249 -118084.8166 -118084.8819 0.0018 -4.6861
Dipole moment in unit cell = 0.0000 -0.0000 -4.2870 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 75 -118084.8249 -118084.8159 -118084.8812 0.0018 -4.6862
Dipole moment in unit cell = 0.0000 -0.0000 -4.2857 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 76 -118084.8249 -118084.8153 -118084.8807 0.0018 -4.6864
Dipole moment in unit cell = 0.0000 -0.0000 -4.2854 D
Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 77 -118084.8249 -118084.8184 -118084.8838 0.0019 -4.6864
Dipole moment in unit cell = 0.0000 -0.0000 -4.2860 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 78 -118084.8248 -118084.8199 -118084.8853 0.0019 -4.6862
Dipole moment in unit cell = 0.0000 -0.0000 -4.2852 D
Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 79 -118084.8249 -118084.8246 -118084.8901 0.0016 -4.6860
Dipole moment in unit cell = 0.0000 -0.0000 -4.2841 D
Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 80 -118084.8249 -118084.8249 -118084.8903 0.0015 -4.6861
Dipole moment in unit cell = 0.0000 -0.0000 -4.2767 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 81 -118084.8249 -118084.8206 -118084.8860 0.0011 -4.6862
Dipole moment in unit cell = 0.0000 -0.0000 -4.2762 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 82 -118084.8249 -118084.8201 -118084.8856 0.0011 -4.6862
Dipole moment in unit cell = 0.0000 -0.0000 -4.2764 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 83 -118084.8249 -118084.8205 -118084.8859 0.0010 -4.6859
Dipole moment in unit cell = 0.0000 -0.0000 -4.2759 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 84 -118084.8250 -118084.8219 -118084.8874 0.0009 -4.6857
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: 85 -118084.8250 -118084.8223 -118084.8878 0.0008 -4.6858
Dipole moment in unit cell = 0.0000 -0.0000 -4.2756 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 86 -118084.8250 -118084.8240 -118084.8895 0.0006 -4.6855
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: 87 -118084.8250 -118084.8240 -118084.8895 0.0006 -4.6854
Dipole moment in unit cell = 0.0000 -0.0000 -4.2750 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 88 -118084.8250 -118084.8242 -118084.8897 0.0004 -4.6855
Dipole moment in unit cell = 0.0000 -0.0000 -4.2756 D
Electric field for dipole correction = -0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: E_KS(eV) = -118084.8247
siesta: Atomic forces (eV/Ang):
1 -0.237903 -1.634018 -0.508770
2 0.016343 -0.085931 0.103329
3 0.095256 0.245537 -0.012886
4 0.349871 -0.204337 -0.024020
5 -0.084810 0.269038 -0.019317
6 -0.231090 -0.105163 -0.063139
7 -0.011269 0.663716 0.012262
8 -0.019954 -0.460135 0.012727
9 0.252944 -1.406692 -0.357092
10 0.003371 -0.083101 0.090063
11 -0.010554 0.472760 -0.020240
12 -0.942269 0.510659 0.394359
13 0.112266 -0.085748 0.238763
14 -0.027192 -0.248556 0.613621
15 -0.134697 -0.079175 0.210492
16 0.030085 -0.227650 0.600582
17 0.043971 0.374865 0.539955
18 -0.001878 -0.051803 0.365319
19 -0.070723 0.153941 0.118630
20 0.492564 0.469333 -0.750988
21 0.072819 0.135090 0.121182
22 -0.568571 0.526401 0.263109
23 -0.002048 -0.013236 0.129323
24 -0.005903 -0.043049 0.848892
25 0.072826 0.031306 0.182454
26 -0.010830 0.062021 0.119645
27 -0.040168 0.061549 0.171323
28 0.025305 0.038595 0.102111
29 -0.029009 0.082869 0.765675
30 -0.002465 0.369884 0.092438
31 -0.019717 -0.020392 -0.040172
32 0.378426 -0.096765 2.055866
33 0.026884 -0.020369 -0.039333
34 -0.343770 -0.105730 0.777607
35 -0.003483 0.022806 -0.008071
36 0.029596 0.029588 0.413751
37 -0.013014 0.150202 0.120092
38 -0.004794 -0.087358 0.150959
39 0.148385 -0.547553 -0.345617
40 -0.066508 -0.042753 0.053092
41 -0.130702 -0.659405 -0.283634
42 0.062230 -0.055426 0.058670
43 -0.003239 0.026720 0.077618
44 0.420528 0.162591 -0.011661
45 -0.011086 0.136341 0.226283
46 0.082303 0.485806 -0.130871
47 0.002991 0.022706 0.081621
48 -0.358166 0.116540 -0.056819
49 0.006452 0.095868 0.524309
50 0.002499 -0.121810 0.281939
51 0.006868 -0.071089 -0.244997
52 0.043829 -0.126016 0.370729
53 -0.014418 -0.168926 -0.426915
54 -0.045427 -0.126971 0.362649
55 -0.018186 0.095601 0.498553
56 0.163116 0.041056 -0.197995
57 0.015555 0.095141 0.426054
58 -0.097010 -0.016279 -0.112151
59 -0.004024 0.107832 0.427580
60 -0.067266 0.159120 -0.998743
61 -0.011984 0.057249 0.062295
62 -0.026701 -0.039262 -0.208730
63 0.046234 0.051626 0.026012
64 0.011770 -0.051363 -0.006230
65 -0.025650 0.047534 0.032251
66 0.022623 -0.041445 -0.081050
67 0.018910 -0.088151 -0.259734
68 0.000257 0.086644 -0.283987
69 -0.002552 -0.146447 -0.204385
70 -0.015380 0.104301 -0.191193
71 -0.012672 -0.131186 -0.212285
72 0.018069 0.087867 -0.195941
73 0.002102 -0.005239 -0.024178
74 0.003606 0.008737 0.044256
75 -0.004219 -0.003825 -0.005190
76 0.003048 0.013744 0.059906
77 0.006593 -0.004596 -0.009374
78 -0.001602 0.009317 0.055105
79 -0.004539 0.021416 0.042328
80 -0.000132 -0.015058 0.047829
81 -0.002592 0.027289 0.043073
82 0.004500 -0.022909 0.059510
83 0.009774 0.025947 0.041291
84 -0.002930 -0.020984 0.059405
85 -0.004100 0.025670 0.084422
86 -0.002187 0.046730 0.044676
87 -0.001306 0.033551 0.082077
88 -0.001469 0.050547 0.052727
89 0.003274 0.026021 0.092147
90 0.000694 0.047305 0.055920
91 0.000782 -0.034287 -0.127423
92 0.002862 -0.006730 -0.126260
93 -0.001636 -0.032809 -0.132933
94 -0.001315 -0.002454 -0.122602
95 -0.000088 -0.035829 -0.131169
96 -0.002072 -0.002360 -0.122521
97 0.000054 0.024294 0.159189
98 0.000533 0.018134 0.170181
99 0.000844 0.025426 0.159396
100 0.000931 0.019796 0.170707
101 -0.000377 0.023902 0.158317
102 0.000207 0.018870 0.170184
103 0.002520 -0.014221 0.023554
104 0.002618 -0.023489 0.020889
105 -0.001653 -0.014072 0.023263
106 -0.000766 -0.022199 0.018199
107 -0.000522 -0.012868 0.024993
108 -0.000676 -0.021525 0.022643
109 0.000417 -0.168423 -0.169279
110 0.000491 -0.169036 -0.176317
111 -0.000110 -0.167235 -0.169666
112 -0.000191 -0.168288 -0.176304
113 -0.001363 -0.166559 -0.169419
114 -0.001218 -0.169710 -0.176016
115 -0.001017 0.065118 -0.204847
116 -0.001330 0.072949 -0.205602
117 -0.000024 0.064646 -0.203148
118 -0.000859 0.071127 -0.206015
119 0.000751 0.062497 -0.205476
120 0.000330 0.072576 -0.204586
121 -0.000308 0.067980 -0.342429
122 -0.000321 0.065549 -0.338353
123 0.000103 0.068683 -0.336884
124 0.000353 0.066513 -0.335036
125 0.000067 0.067352 -0.350224
126 0.000176 0.064279 -0.349640
127 -0.000045 -0.029709 -0.205169
128 -0.000012 -0.030563 -0.207413
129 0.000048 -0.030612 -0.210088
130 -0.000035 -0.031020 -0.209619
131 0.000010 -0.028575 -0.196852
132 -0.000020 -0.028917 -0.195808
133 -0.401893 0.961798 -1.608613
134 1.126223 0.716474 -1.390905
----------------------------------------
Tot 0.079055 0.627548 -0.531948
----------------------------------------
Max 2.055866
Res 0.283232 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.055866 constrained
Stress-tensor-Voigt (kbar): -17.10 -18.01 -9.78 0.18 -0.63 -0.12
(Free)E + p*V (eV/cell) -118035.3884
Target enthalpy (eV/cell) -118084.8902
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 2.249 0.888 0.019 0.219 0.310 0.220 0.072 0.060 0.088
0.088 0.053 0.079 0.072 0.082
134 2.201 0.836 0.021 0.221 0.298 0.218 0.074 0.059 0.086
0.091 0.055 0.080 0.075 0.086
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.731 1.828 -0.025 1.770 1.637 1.767 -0.112 -0.075 -0.085
0.005 0.007 0.004 0.004 0.007
2 6.777 1.850 -0.031 1.677 1.920 1.631 -0.082 -0.145 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.752 1.849 -0.028 1.672 1.906 1.617 -0.076 -0.140 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.659 1.828 -0.013 1.758 1.605 1.688 -0.083 -0.064 -0.082
0.005 0.004 0.003 0.005 0.004
5 6.751 1.849 -0.028 1.671 1.906 1.617 -0.076 -0.140 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.654 1.831 -0.014 1.757 1.599 1.687 -0.083 -0.063 -0.081
0.005 0.004 0.003 0.005 0.004
7 6.786 1.849 -0.032 1.669 1.931 1.649 -0.079 -0.152 -0.077
0.006 0.006 0.004 0.006 0.006
8 6.761 1.849 -0.029 1.658 1.914 1.636 -0.080 -0.142 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.733 1.829 -0.026 1.764 1.643 1.768 -0.111 -0.076 -0.086
0.005 0.007 0.004 0.004 0.007
10 6.777 1.850 -0.031 1.678 1.920 1.631 -0.082 -0.145 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.756 1.850 -0.029 1.646 1.929 1.626 -0.072 -0.142 -0.079
0.006 0.006 0.004 0.006 0.007
12 6.682 1.817 -0.017 1.795 1.652 1.648 -0.090 -0.083 -0.063
0.005 0.005 0.003 0.006 0.004
25 6.797 1.859 -0.041 1.768 1.747 1.735 -0.105 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.809 1.858 -0.043 1.751 1.757 1.764 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.798 1.859 -0.041 1.767 1.749 1.735 -0.104 -0.105 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.810 1.858 -0.043 1.751 1.757 1.764 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.794 1.857 -0.040 1.781 1.729 1.737 -0.107 -0.102 -0.094
0.007 0.007 0.006 0.007 0.006
30 6.809 1.860 -0.044 1.749 1.745 1.778 -0.099 -0.105 -0.108
0.006 0.007 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.748 1.775 1.746 -0.100 -0.111 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.815 1.874 -0.050 1.793 1.691 1.779 -0.109 -0.095 -0.107
0.008 0.010 0.006 0.009 0.008
33 6.809 1.859 -0.043 1.748 1.775 1.747 -0.100 -0.111 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.835 1.871 -0.052 1.803 1.700 1.790 -0.114 -0.092 -0.112
0.008 0.010 0.007 0.009 0.008
35 6.810 1.860 -0.043 1.750 1.774 1.746 -0.100 -0.111 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.795 1.858 -0.041 1.781 1.714 1.755 -0.105 -0.099 -0.102
0.006 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.768 1.752 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.771 1.757 1.764 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.836 1.855 -0.044 1.777 1.761 1.772 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.771 1.755 1.764 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.837 1.855 -0.045 1.778 1.763 1.771 -0.109 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.771 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.759 1.761 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.838 1.856 -0.045 1.774 1.765 1.774 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.759 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.044 1.775 1.762 1.774 -0.108 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.762 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.852 1.855 -0.046 1.779 1.771 1.784 -0.111 -0.106 -0.112
0.007 0.009 0.006 0.009 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 1.772 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 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.766 1.747 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 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 11.205 0.402 0.209 1.971 1.978 1.973 1.983 1.968 0.007
0.007 0.008 0.005 0.007 0.240 0.234 0.213
14 11.196 0.386 0.218 1.961 1.981 1.972 1.975 1.972 0.007
0.006 0.009 0.008 0.008 0.212 0.236 0.246
15 11.203 0.399 0.210 1.971 1.978 1.973 1.982 1.968 0.007
0.007 0.008 0.005 0.007 0.240 0.234 0.214
16 11.195 0.383 0.219 1.961 1.981 1.972 1.975 1.972 0.007
0.006 0.009 0.008 0.008 0.212 0.236 0.247
17 11.237 0.465 0.184 1.977 1.977 1.976 1.985 1.969 0.008
0.009 0.009 0.004 0.006 0.243 0.234 0.191
18 11.201 0.393 0.230 1.962 1.981 1.972 1.973 1.967 0.007
0.005 0.009 0.009 0.007 0.201 0.237 0.248
19 11.154 0.330 0.241 1.949 1.977 1.969 1.975 1.968 0.009
0.008 0.010 0.008 0.010 0.235 0.236 0.230
20 11.272 0.456 0.263 1.981 1.975 1.951 1.974 1.982 0.004
0.009 0.008 0.008 0.005 0.229 0.212 0.213
21 11.155 0.331 0.241 1.949 1.977 1.969 1.975 1.968 0.009
0.008 0.010 0.007 0.010 0.235 0.236 0.230
22 11.239 0.427 0.278 1.982 1.975 1.946 1.975 1.981 0.004
0.009 0.007 0.009 0.004 0.227 0.201 0.213
23 11.148 0.331 0.239 1.951 1.978 1.967 1.974 1.967 0.010
0.008 0.010 0.008 0.010 0.233 0.234 0.229
24 11.260 0.493 0.167 1.981 1.981 1.973 1.981 1.972 0.006
0.007 0.009 0.006 0.006 0.224 0.234 0.221
37 11.205 0.395 0.206 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.237
38 11.185 0.366 0.219 1.975 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.226
39 11.168 0.301 0.263 1.976 1.980 1.971 1.979 1.975 0.005
0.004 0.005 0.005 0.006 0.222 0.238 0.239
40 11.194 0.374 0.218 1.976 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
41 11.167 0.295 0.267 1.976 1.979 1.971 1.979 1.974 0.005
0.003 0.006 0.005 0.006 0.224 0.239 0.239
42 11.193 0.373 0.218 1.975 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
43 11.194 0.377 0.215 1.974 1.980 1.975 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.225 0.236
44 11.168 0.301 0.261 1.976 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.239 0.228
45 11.193 0.374 0.217 1.974 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.238
46 11.117 0.224 0.301 1.973 1.978 1.968 1.981 1.975 0.005
0.004 0.005 0.004 0.005 0.230 0.239 0.224
47 11.192 0.374 0.216 1.974 1.980 1.975 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.225 0.236
48 11.169 0.306 0.257 1.976 1.979 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.237 0.227
61 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 0.230 0.229 0.233
62 11.174 0.323 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.234 0.232
63 11.168 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
64 11.148 0.306 0.249 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.222 0.230
65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
66 11.153 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.230
67 11.176 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
68 11.178 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
70 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 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 0.232 0.231 0.228
72 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.243 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 0.232 0.231
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 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 = 1128.000
* Maximum dynamic memory allocated = 321 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.47956162 0.45439129 0.38531905 2 1 O
0.48547328 0.91875366 0.37641619 2 2 O
0.98633997 0.17082091 0.37618500 2 3 O
1.02518637 0.65641482 0.38517821 2 4 O
0.64894879 0.17091365 0.37622988 2 5 O
0.60935755 0.65670244 0.38515465 2 6 O
0.81769395 0.42265042 0.37813354 2 7 O
0.81773134 0.91825539 0.37545957 2 8 O
0.15444737 0.45463873 0.38500460 2 9 O
0.15009751 0.91846763 0.37648890 2 10 O
0.31777461 0.17154081 0.37648127 2 11 O
0.31940526 0.64799300 0.39118351 2 12 O
0.65161635 0.33733223 0.36792302 3 13 Zn
0.65036322 0.83662864 0.36569327 3 14 Zn
0.98394931 0.33742723 0.36790808 3 15 Zn
0.98504731 0.83671400 0.36570673 3 16 Zn
0.31754617 0.33763704 0.36796551 3 17 Zn
0.31775213 0.84572972 0.36566254 3 18 Zn
0.48448181 0.08558476 0.36579976 3 19 Zn
0.49554200 0.57903133 0.35268220 3 20 Zn
0.15088251 0.08551215 0.36582538 3 21 Zn
0.14358467 0.57773055 0.35379550 3 22 Zn
0.81767487 0.08796539 0.36579227 3 23 Zn
0.81756778 0.58627917 0.36660085 3 24 Zn
0.64873614 0.33354015 0.32425149 2 25 O
0.65044297 0.82561013 0.32308435 2 26 O
0.98665603 0.33353717 0.32421803 2 27 O
0.98497634 0.82569332 0.32312460 2 28 O
0.31754877 0.33441584 0.32419638 2 29 O
0.31766988 0.82348279 0.32406920 2 30 O
0.48393279 0.08059682 0.32218328 2 31 O
0.48363340 0.57964203 0.31288625 2 32 O
0.15155813 0.08051597 0.32222004 2 33 O
0.15260406 0.58019772 0.31475210 2 34 O
0.81764706 0.08104669 0.32214716 2 35 O
0.81763795 0.58351164 0.32397295 2 36 O
0.81764391 0.41165424 0.30947083 3 37 Zn
0.81764243 0.91330502 0.30940841 3 38 Zn
0.15059668 0.40573748 0.30763383 3 39 Zn
0.15152634 0.91285358 0.30945838 3 40 Zn
0.48486092 0.40450391 0.30748447 3 41 Zn
0.48397369 0.91280497 0.30944954 3 42 Zn
0.65093111 0.16363512 0.30889119 3 43 Zn
0.65753279 0.66650117 0.30637470 3 44 Zn
0.31766428 0.16302481 0.30842766 3 45 Zn
0.31681509 0.67390405 0.30526473 3 46 Zn
0.98451073 0.16365413 0.30898097 3 47 Zn
0.97867880 0.66613015 0.30657577 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
0.16066824 0.57806764 0.40423772 1 133 Al
0.46808592 0.57910938 0.40438747 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -9.4210 D
Electric field for dipole correction = -0.000000 0.000000 0.002604 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.8486 -118085.0140 -118085.0795 0.4639 -4.3160
Dipole moment in unit cell = -0.0000 0.0000 20.7030 D
Electric field for dipole correction = 0.000000 -0.000000 -0.005722 Ry/Bohr/e
siesta: 2 -118156.7041 -118078.7643 -118078.7643 1.4359 -2.0177
Dipole moment in unit cell = 0.0000 -0.0000 -7.9628 D
Electric field for dipole correction = -0.000000 0.000000 0.002201 Ry/Bohr/e
siesta: 3 -118085.9834 -118085.0527 -118085.2107 0.4073 -4.2535
Dipole moment in unit cell = 0.0000 -0.0000 -3.4596 D
Electric field for dipole correction = -0.000000 0.000000 0.000956 Ry/Bohr/e
siesta: 4 -118085.6170 -118084.7746 -118084.7750 0.5486 -4.1632
Dipole moment in unit cell = 0.0000 -0.0000 -4.7550 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 5 -118084.9560 -118084.9196 -118084.9860 0.2364 -4.3059
Dipole moment in unit cell = 0.0000 -0.0000 -5.2871 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 6 -118084.9812 -118084.9675 -118085.0423 0.2019 -4.2634
Dipole moment in unit cell = 0.0000 -0.0000 -5.2909 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 7 -118084.9869 -118084.9738 -118085.0043 0.2199 -4.2720
Dipole moment in unit cell = 0.0000 -0.0000 -5.0728 D
Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 8 -118085.0024 -118084.9847 -118085.0116 0.2437 -4.3504
Dipole moment in unit cell = 0.0000 -0.0000 -3.6348 D
Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e
siesta: 9 -118085.0106 -118084.9354 -118084.9507 0.1958 -4.5699
Dipole moment in unit cell = 0.0000 -0.0000 -3.7164 D
Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e
siesta: 10 -118085.0244 -118084.9283 -118084.9433 0.1953 -4.5597
Dipole moment in unit cell = 0.0000 -0.0000 -3.8045 D
Electric field for dipole correction = -0.000000 0.000000 0.001052 Ry/Bohr/e
siesta: 11 -118084.9922 -118084.7521 -118084.7663 0.1285 -4.4308
Dipole moment in unit cell = 0.0000 -0.0000 -3.8233 D
Electric field for dipole correction = -0.000000 0.000000 0.001057 Ry/Bohr/e
siesta: 12 -118084.9755 -118084.7484 -118084.8019 0.1280 -4.4261
Dipole moment in unit cell = 0.0000 -0.0000 -3.8193 D
Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e
siesta: 13 -118084.9731 -118084.7499 -118084.8099 0.1275 -4.4277
Dipole moment in unit cell = 0.0000 -0.0000 -3.7171 D
Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e
siesta: 14 -118084.9409 -118084.7459 -118084.8052 0.1255 -4.4489
Dipole moment in unit cell = 0.0000 -0.0000 -3.8882 D
Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e
siesta: 15 -118084.9399 -118084.7814 -118084.8405 0.1203 -4.4533
Dipole moment in unit cell = 0.0000 -0.0000 -3.6328 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 16 -118084.9043 -118084.8004 -118084.8289 0.1055 -4.5096
Dipole moment in unit cell = 0.0000 -0.0000 -3.4977 D
Electric field for dipole correction = -0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 17 -118084.8895 -118084.7967 -118084.8211 0.1009 -4.5255
Dipole moment in unit cell = 0.0000 -0.0000 -3.6062 D
Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 18 -118084.9054 -118084.7981 -118084.8254 0.0968 -4.5225
Dipole moment in unit cell = 0.0000 -0.0000 -3.5990 D
Electric field for dipole correction = -0.000000 0.000000 0.000995 Ry/Bohr/e
siesta: 19 -118084.8494 -118084.7214 -118084.7445 0.0545 -4.5199
Dipole moment in unit cell = 0.0000 -0.0000 -3.9289 D
Electric field for dipole correction = -0.000000 0.000000 0.001086 Ry/Bohr/e
siesta: 20 -118084.8559 -118084.7406 -118084.7762 0.0562 -4.4784
Dipole moment in unit cell = 0.0000 -0.0000 -3.8928 D
Electric field for dipole correction = -0.000000 0.000000 0.001076 Ry/Bohr/e
siesta: 21 -118084.8494 -118084.7254 -118084.7561 0.0405 -4.4843
Dipole moment in unit cell = 0.0000 -0.0000 -3.8571 D
Electric field for dipole correction = -0.000000 0.000000 0.001066 Ry/Bohr/e
siesta: 22 -118084.8499 -118084.7396 -118084.7735 0.0462 -4.4895
Dipole moment in unit cell = 0.0000 -0.0000 -3.8012 D
Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e
siesta: 23 -118084.8425 -118084.7436 -118084.7757 0.0286 -4.4979
Dipole moment in unit cell = 0.0000 -0.0000 -3.8005 D
Electric field for dipole correction = -0.000000 0.000000 0.001050 Ry/Bohr/e
siesta: 24 -118084.8420 -118084.7455 -118084.7804 0.0284 -4.4973
Dipole moment in unit cell = 0.0000 -0.0000 -3.7677 D
Electric field for dipole correction = -0.000000 0.000000 0.001041 Ry/Bohr/e
siesta: 25 -118084.8430 -118084.7467 -118084.7818 0.0286 -4.5028
Dipole moment in unit cell = 0.0000 -0.0000 -3.7192 D
Electric field for dipole correction = -0.000000 0.000000 0.001028 Ry/Bohr/e
siesta: 26 -118084.8386 -118084.7721 -118084.8072 0.0201 -4.5088
Dipole moment in unit cell = 0.0000 -0.0000 -3.6579 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 27 -118084.8353 -118084.7913 -118084.8288 0.0278 -4.5146
Dipole moment in unit cell = 0.0000 -0.0000 -3.6723 D
Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e
siesta: 28 -118084.8370 -118084.7892 -118084.8304 0.0128 -4.5127
Dipole moment in unit cell = 0.0000 -0.0000 -3.6754 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 29 -118084.8394 -118084.7873 -118084.8264 0.0121 -4.5129
Dipole moment in unit cell = 0.0000 -0.0000 -3.6512 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 30 -118084.8392 -118084.7932 -118084.8296 0.0120 -4.5164
Dipole moment in unit cell = 0.0000 -0.0000 -3.6676 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 31 -118084.8398 -118084.8202 -118084.8570 0.0232 -4.5115
Dipole moment in unit cell = 0.0000 -0.0000 -3.6277 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 32 -118084.8380 -118084.8246 -118084.8608 0.0156 -4.5183
Dipole moment in unit cell = 0.0000 -0.0000 -3.6458 D
Electric field for dipole correction = -0.000000 0.000000 0.001008 Ry/Bohr/e
siesta: 33 -118084.8373 -118084.8301 -118084.8678 0.0130 -4.5157
Dipole moment in unit cell = 0.0000 -0.0000 -3.6446 D
Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e
siesta: 34 -118084.8371 -118084.8312 -118084.8696 0.0117 -4.5159
Dipole moment in unit cell = 0.0000 -0.0000 -3.6492 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 35 -118084.8382 -118084.8277 -118084.8663 0.0161 -4.5150
Dipole moment in unit cell = 0.0000 -0.0000 -3.6304 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 36 -118084.8368 -118084.8394 -118084.8769 0.0138 -4.5180
Dipole moment in unit cell = 0.0000 -0.0000 -3.5871 D
Electric field for dipole correction = -0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 37 -118084.8395 -118084.8700 -118084.9090 0.0323 -4.5246
Dipole moment in unit cell = 0.0000 -0.0000 -3.5695 D
Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e
siesta: 38 -118084.8361 -118084.8748 -118084.9123 0.0248 -4.5269
Dipole moment in unit cell = 0.0000 -0.0000 -3.5860 D
Electric field for dipole correction = -0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 39 -118084.8371 -118084.8383 -118084.8787 0.0118 -4.5252
Dipole moment in unit cell = 0.0000 -0.0000 -3.5807 D
Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 40 -118084.8367 -118084.8408 -118084.8794 0.0104 -4.5258
Dipole moment in unit cell = 0.0000 -0.0000 -3.5653 D
Electric field for dipole correction = -0.000000 0.000000 0.000985 Ry/Bohr/e
siesta: 41 -118084.8369 -118084.8533 -118084.8924 0.0127 -4.5267
Dipole moment in unit cell = 0.0000 -0.0000 -3.5949 D
Electric field for dipole correction = -0.000000 0.000000 0.000994 Ry/Bohr/e
siesta: 42 -118084.8375 -118084.8542 -118084.8934 0.0196 -4.5225
Dipole moment in unit cell = 0.0000 -0.0000 -3.5738 D
Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 43 -118084.8373 -118084.8553 -118084.8937 0.0138 -4.5257
Dipole moment in unit cell = 0.0000 -0.0000 -3.5555 D
Electric field for dipole correction = -0.000000 0.000000 0.000983 Ry/Bohr/e
siesta: 44 -118084.8376 -118084.8561 -118084.8949 0.0197 -4.5283
Dipole moment in unit cell = 0.0000 -0.0000 -3.5826 D
Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 45 -118084.8387 -118084.8705 -118084.9092 0.0290 -4.5242
Dipole moment in unit cell = 0.0000 -0.0000 -3.5573 D
Electric field for dipole correction = -0.000000 0.000000 0.000983 Ry/Bohr/e
siesta: 46 -118084.8374 -118084.8716 -118084.9095 0.0136 -4.5281
Dipole moment in unit cell = 0.0000 -0.0000 -3.5320 D
Electric field for dipole correction = -0.000000 0.000000 0.000976 Ry/Bohr/e
siesta: 47 -118084.8375 -118084.8760 -118084.9147 0.0138 -4.5319
Dipole moment in unit cell = 0.0000 -0.0000 -3.5531 D
Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e
siesta: 48 -118084.8370 -118084.8660 -118084.9048 0.0089 -4.5287
Dipole moment in unit cell = 0.0000 -0.0000 -3.6206 D
Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e
siesta: 49 -118084.8373 -118084.8862 -118084.9252 0.0171 -4.5185
Dipole moment in unit cell = 0.0000 -0.0000 -3.6204 D
Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e
siesta: 50 -118084.8364 -118084.8758 -118084.9139 0.0056 -4.5185
Dipole moment in unit cell = 0.0000 -0.0000 -3.6401 D
Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 51 -118084.8378 -118084.8663 -118084.9051 0.0151 -4.5166
Dipole moment in unit cell = 0.0000 -0.0000 -3.6511 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 52 -118084.8375 -118084.8564 -118084.8939 0.0105 -4.5155
Dipole moment in unit cell = 0.0000 -0.0000 -3.6535 D
Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: 53 -118084.8362 -118084.8521 -118084.8897 0.0051 -4.5160
Dipole moment in unit cell = 0.0000 -0.0000 -3.6498 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 54 -118084.8354 -118084.8493 -118084.8880 0.0032 -4.5166
Dipole moment in unit cell = 0.0000 -0.0000 -3.6503 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 55 -118084.8354 -118084.8493 -118084.8888 0.0032 -4.5165
Dipole moment in unit cell = 0.0000 -0.0000 -3.6551 D
Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: 56 -118084.8357 -118084.8495 -118084.8889 0.0027 -4.5158
Dipole moment in unit cell = 0.0000 -0.0000 -3.6576 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 57 -118084.8356 -118084.8449 -118084.8842 0.0009 -4.5149
Dipole moment in unit cell = 0.0000 -0.0000 -3.6579 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 58 -118084.8355 -118084.8449 -118084.8842 0.0011 -4.5149
Dipole moment in unit cell = 0.0000 -0.0000 -3.6533 D
Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: 59 -118084.8355 -118084.8428 -118084.8821 0.0019 -4.5155
Dipole moment in unit cell = 0.0000 -0.0000 -3.6561 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 60 -118084.8354 -118084.8404 -118084.8797 0.0009 -4.5151
Dipole moment in unit cell = 0.0000 -0.0000 -3.6561 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 61 -118084.8354 -118084.8404 -118084.8798 0.0008 -4.5151
Dipole moment in unit cell = 0.0000 -0.0000 -3.6563 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 62 -118084.8354 -118084.8404 -118084.8798 0.0007 -4.5151
Dipole moment in unit cell = 0.0000 -0.0000 -3.6563 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 63 -118084.8355 -118084.8400 -118084.8794 0.0005 -4.5149
Dipole moment in unit cell = 0.0000 -0.0000 -3.6564 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: E_KS(eV) = -118084.8400
siesta: Atomic forces (eV/Ang):
1 -0.250533 -3.199033 -1.929805
2 -0.055408 -0.257463 0.017047
3 0.022135 0.198041 0.035825
4 -0.323611 0.268194 -0.598441
5 -0.005110 0.158368 0.025766
6 0.169581 0.115926 -0.674313
7 0.021139 0.528770 0.043495
8 -0.005669 -0.518026 0.017465
9 0.294597 -3.530443 -1.877534
10 0.039638 -0.246928 0.014796
11 -0.025656 0.428390 -0.011153
12 -1.087729 0.764041 0.536829
13 0.176434 -0.037702 0.128786
14 -0.026247 0.167562 0.513518
15 -0.255082 -0.110207 0.078693
16 0.025131 0.200333 0.472597
17 0.087269 0.035897 0.278736
18 0.014675 0.191699 0.523408
19 -0.090284 0.210819 0.102319
20 0.534437 0.095107 0.389209
21 0.111779 0.186367 0.100544
22 -0.731649 0.387581 -0.130211
23 -0.012403 -0.078005 0.137112
24 -0.027194 -0.012012 0.643237
25 0.035627 0.131084 0.158603
26 -0.062622 -0.076712 0.144064
27 -0.019533 0.152545 0.161491
28 0.053472 -0.074392 0.132016
29 0.005744 0.205683 0.665538
30 0.020009 0.395736 0.153408
31 -0.058247 -0.028939 -0.071135
32 0.005490 0.040839 1.638363
33 0.059954 -0.029508 -0.066000
34 -0.089084 -0.015978 1.013939
35 -0.007492 0.009516 -0.030930
36 0.000939 0.054666 0.542335
37 0.012392 0.070143 0.136556
38 0.021730 0.021388 0.184695
39 0.073338 -0.724018 -0.166596
40 -0.135234 0.094342 0.063402
41 -0.103437 -0.742863 -0.055603
42 0.109022 0.100984 0.069963
43 0.030047 -0.029992 0.113217
44 0.628279 0.315653 0.094688
45 -0.001529 -0.011630 0.297559
46 0.115120 -0.148923 0.215208
47 -0.025733 -0.018726 0.131487
48 -0.504249 0.239061 0.180677
49 0.001868 0.135628 0.564137
50 -0.000241 -0.165974 0.296772
51 0.028091 -0.070408 -0.383912
52 0.054696 -0.171489 0.375826
53 -0.033265 -0.149742 -0.536266
54 -0.053424 -0.174299 0.370072
55 -0.030004 0.131966 0.489654
56 0.164739 0.025443 -0.327025
57 0.025203 0.128334 0.415287
58 -0.113195 -0.023758 -0.291328
59 -0.001819 0.162507 0.453112
60 -0.047309 0.126521 -1.225948
61 -0.010575 0.063041 0.067730
62 -0.021188 -0.069840 -0.287739
63 0.054807 0.059211 0.025039
64 0.017994 -0.061931 -0.072192
65 -0.035751 0.054843 0.031329
66 0.010290 -0.059756 -0.126099
67 0.008276 -0.136175 -0.337376
68 -0.000803 0.160085 -0.349189
69 -0.018692 -0.194032 -0.242427
70 -0.022907 0.159507 -0.227563
71 0.014532 -0.182995 -0.256754
72 0.026803 0.149351 -0.236032
73 0.001621 -0.006602 -0.020421
74 0.002099 0.010237 0.079472
75 -0.006568 -0.005680 0.003411
76 0.000903 0.013266 0.109931
77 0.009412 -0.006366 -0.001369
78 0.002064 0.010074 0.101576
79 -0.002718 0.036198 0.067272
80 0.000297 -0.029566 0.069430
81 -0.000722 0.041590 0.062313
82 0.006706 -0.035614 0.076438
83 0.005968 0.040785 0.063592
84 -0.005575 -0.034995 0.078338
85 -0.005543 0.016005 0.080026
86 -0.005571 0.059717 0.022530
87 -0.001709 0.022525 0.074428
88 -0.002714 0.064097 0.026036
89 0.005131 0.015537 0.087230
90 0.005358 0.060306 0.031867
91 -0.001692 -0.044483 -0.146753
92 0.001012 0.000514 -0.135051
93 -0.000643 -0.039996 -0.149280
94 -0.000599 0.005634 -0.129653
95 0.001411 -0.046814 -0.152436
96 -0.000938 0.004932 -0.131738
97 0.000164 0.027123 0.162307
98 0.000819 0.015278 0.181692
99 0.001194 0.027928 0.161657
100 0.001607 0.016959 0.180549
101 -0.000867 0.026576 0.160946
102 -0.000758 0.016071 0.180491
103 0.002341 -0.012570 0.030867
104 0.002454 -0.026960 0.023468
105 -0.001985 -0.011888 0.032061
106 -0.001012 -0.025622 0.021564
107 0.000039 -0.010765 0.033423
108 -0.000214 -0.024935 0.025746
109 0.000581 -0.167021 -0.168927
110 0.000981 -0.168384 -0.181931
111 -0.000428 -0.165880 -0.169257
112 -0.000847 -0.167711 -0.181657
113 -0.001222 -0.165362 -0.168730
114 -0.001056 -0.169451 -0.180642
115 -0.001412 0.061069 -0.206306
116 -0.001563 0.076537 -0.206331
117 0.000505 0.060621 -0.204820
118 -0.000513 0.074784 -0.206930
119 0.000607 0.058333 -0.207423
120 0.000216 0.076537 -0.205890
121 -0.000373 0.069057 -0.342742
122 -0.000463 0.063907 -0.337415
123 0.000073 0.069632 -0.337346
124 0.000317 0.064932 -0.334225
125 0.000176 0.068423 -0.350591
126 0.000367 0.062643 -0.348704
127 -0.000044 -0.029416 -0.205104
128 -0.000038 -0.030730 -0.207189
129 0.000044 -0.030376 -0.210038
130 -0.000041 -0.031212 -0.209389
131 0.000015 -0.028289 -0.196795
132 0.000015 -0.029094 -0.195582
133 -0.320343 2.643640 0.334932
134 1.425234 2.021129 -0.197634
----------------------------------------
Tot -0.106069 0.230089 -1.330725
----------------------------------------
Max 3.530443
Res 0.398735 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.530443 constrained
Stress-tensor-Voigt (kbar): -17.92 -19.67 -11.07 0.31 -1.46 -0.16
(Free)E + p*V (eV/cell) -118031.2165
Target enthalpy (eV/cell) -118084.8793
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 2.087 0.684 0.030 0.219 0.264 0.220 0.072 0.066 0.098
0.106 0.061 0.086 0.082 0.098
134 2.072 0.666 0.031 0.220 0.269 0.218 0.074 0.060 0.094
0.107 0.064 0.087 0.085 0.099
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.827 -0.027 1.811 1.653 1.761 -0.125 -0.085 -0.081
0.004 0.008 0.004 0.004 0.006
2 6.779 1.851 -0.031 1.665 1.929 1.637 -0.081 -0.147 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.762 1.848 -0.029 1.658 1.931 1.622 -0.074 -0.144 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.679 1.820 -0.013 1.770 1.610 1.707 -0.084 -0.066 -0.088
0.005 0.005 0.003 0.006 0.005
5 6.762 1.848 -0.029 1.659 1.930 1.622 -0.074 -0.144 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.661 1.821 -0.011 1.764 1.599 1.697 -0.082 -0.065 -0.084
0.005 0.005 0.003 0.005 0.004
7 6.784 1.849 -0.032 1.658 1.936 1.651 -0.076 -0.151 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.765 1.848 -0.030 1.641 1.935 1.637 -0.079 -0.144 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.782 1.835 -0.034 1.819 1.664 1.771 -0.131 -0.086 -0.084
0.005 0.008 0.004 0.004 0.007
10 6.779 1.851 -0.032 1.665 1.929 1.636 -0.081 -0.147 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.759 1.850 -0.029 1.632 1.938 1.635 -0.070 -0.143 -0.081
0.005 0.006 0.004 0.006 0.007
12 6.702 1.810 -0.016 1.806 1.633 1.682 -0.092 -0.074 -0.070
0.005 0.006 0.002 0.006 0.004
25 6.794 1.859 -0.041 1.768 1.745 1.732 -0.105 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.807 1.859 -0.043 1.747 1.757 1.764 -0.099 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.794 1.859 -0.041 1.768 1.746 1.732 -0.105 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.807 1.858 -0.043 1.748 1.756 1.764 -0.099 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.786 1.858 -0.040 1.780 1.721 1.734 -0.107 -0.100 -0.093
0.007 0.007 0.006 0.007 0.006
30 6.812 1.861 -0.045 1.744 1.746 1.784 -0.098 -0.105 -0.110
0.006 0.007 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.741 1.783 1.746 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.810 1.880 -0.053 1.799 1.666 1.784 -0.111 -0.087 -0.109
0.008 0.010 0.007 0.009 0.008
33 6.810 1.859 -0.043 1.742 1.784 1.746 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.822 1.875 -0.052 1.804 1.678 1.789 -0.114 -0.088 -0.111
0.008 0.010 0.007 0.009 0.008
35 6.812 1.859 -0.043 1.745 1.785 1.744 -0.100 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.785 1.859 -0.040 1.782 1.700 1.754 -0.104 -0.097 -0.102
0.006 0.008 0.006 0.006 0.006
49 6.821 1.854 -0.042 1.767 1.751 1.770 -0.104 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.770 1.759 1.763 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.839 1.855 -0.045 1.779 1.760 1.775 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.757 1.763 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.840 1.856 -0.046 1.780 1.761 1.774 -0.109 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.771 1.757 1.763 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.818 1.855 -0.042 1.757 1.764 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.841 1.856 -0.046 1.778 1.764 1.776 -0.109 -0.106 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.757 1.763 1.764 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.840 1.856 -0.045 1.779 1.761 1.776 -0.109 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.760 1.760 1.768 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.856 1.856 -0.047 1.783 1.769 1.788 -0.113 -0.105 -0.113
0.007 0.009 0.006 0.009 0.007
73 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
74 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
75 6.832 1.855 -0.043 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 1.769 -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 1.764 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 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 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 -0.041 1.766 1.747 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 1.767 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 -0.041 1.766 1.747 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 1.730 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 11.208 0.406 0.210 1.971 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.240 0.235 0.209
14 11.210 0.398 0.214 1.962 1.982 1.974 1.976 1.972 0.007
0.005 0.009 0.008 0.007 0.209 0.237 0.251
15 11.207 0.404 0.211 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.240 0.236 0.209
16 11.209 0.396 0.215 1.962 1.982 1.974 1.976 1.972 0.007
0.005 0.009 0.008 0.007 0.207 0.237 0.251
17 11.243 0.472 0.184 1.978 1.976 1.975 1.985 1.968 0.008
0.009 0.009 0.004 0.006 0.243 0.236 0.190
18 11.213 0.402 0.231 1.964 1.981 1.973 1.973 1.966 0.007
0.005 0.009 0.009 0.007 0.196 0.237 0.252
19 11.159 0.335 0.237 1.951 1.977 1.972 1.976 1.968 0.009
0.007 0.009 0.007 0.009 0.234 0.237 0.230
20 11.288 0.497 0.254 1.983 1.976 1.946 1.975 1.983 0.004
0.010 0.008 0.009 0.004 0.222 0.213 0.205
21 11.160 0.336 0.237 1.951 1.977 1.972 1.976 1.968 0.009
0.007 0.009 0.007 0.009 0.234 0.237 0.230
22 11.257 0.458 0.273 1.982 1.976 1.943 1.975 1.982 0.004
0.010 0.008 0.009 0.004 0.221 0.205 0.206
23 11.155 0.341 0.232 1.953 1.979 1.972 1.975 1.967 0.009
0.007 0.010 0.007 0.010 0.232 0.234 0.228
24 11.268 0.506 0.167 1.982 1.981 1.974 1.980 1.972 0.006
0.007 0.009 0.006 0.006 0.221 0.235 0.217
37 11.209 0.402 0.203 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.239
38 11.188 0.370 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.225
39 11.170 0.299 0.266 1.977 1.979 1.971 1.979 1.975 0.005
0.004 0.006 0.005 0.006 0.222 0.239 0.240
40 11.196 0.375 0.217 1.976 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.238 0.228 0.225
41 11.170 0.293 0.270 1.977 1.979 1.970 1.979 1.974 0.005
0.003 0.006 0.005 0.006 0.222 0.241 0.240
42 11.196 0.376 0.217 1.976 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.228 0.225
43 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.224 0.237
44 11.171 0.294 0.267 1.976 1.979 1.970 1.979 1.976 0.005
0.005 0.005 0.004 0.005 0.235 0.242 0.227
45 11.199 0.380 0.214 1.974 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.226 0.240
46 11.121 0.225 0.304 1.974 1.977 1.967 1.981 1.975 0.005
0.005 0.005 0.004 0.005 0.230 0.241 0.223
47 11.194 0.377 0.214 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.224 0.237
48 11.171 0.301 0.262 1.976 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.239 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 0.230 0.228 0.232
62 11.175 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.235 0.231
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 0.230 0.229 0.232
64 11.146 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.222 0.229
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 0.230 0.229 0.232
66 11.150 0.306 0.250 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.229
67 11.177 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.232 0.228
68 11.180 0.339 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.232
69 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 0.232 0.231 0.227
70 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.227
72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.371 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.981 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 = 1128.000
* Maximum dynamic memory allocated = 330 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.47971047 0.45330999 0.38463578 2 1 O
0.48517516 0.91863343 0.37623695 2 2 O
0.98604648 0.17046870 0.37617348 2 3 O
1.02135634 0.65789047 0.38440904 2 4 O
0.64924007 0.17048851 0.37621701 2 5 O
0.61278641 0.65788647 0.38436192 2 6 O
0.81772887 0.42187250 0.37799078 2 7 O
0.81775863 0.91888146 0.37538580 2 8 O
0.15442733 0.45266950 0.38438933 2 9 O
0.15031477 0.91838697 0.37631538 2 10 O
0.31776770 0.17070115 0.37645499 2 11 O
0.32001777 0.64880872 0.39017141 2 12 O
0.65153188 0.33751896 0.36782857 3 13 Zn
0.65044464 0.83747444 0.36552453 3 14 Zn
0.98398398 0.33753099 0.36781632 3 15 Zn
0.98495803 0.83752908 0.36554055 3 16 Zn
0.31752862 0.33654622 0.36754066 3 17 Zn
0.31775637 0.84509036 0.36574203 3 18 Zn
0.48453391 0.08554016 0.36576467 3 19 Zn
0.49451387 0.57841940 0.35370997 3 20 Zn
0.15085202 0.08548014 0.36578814 3 21 Zn
0.14432949 0.57757565 0.35430658 3 22 Zn
0.81766729 0.08790579 0.36575774 3 23 Zn
0.81756908 0.58617125 0.36622119 3 24 Zn
0.64872056 0.33332126 0.32417480 2 25 O
0.65044968 0.82571916 0.32302194 2 26 O
0.98661778 0.33329384 0.32415090 2 27 O
0.98493202 0.82584425 0.32306966 2 28 O
0.31763445 0.33404831 0.32384226 2 29 O
0.31769675 0.82341283 0.32404008 2 30 O
0.48395266 0.08062777 0.32219742 2 31 O
0.48272464 0.57999409 0.31319043 2 32 O
0.15152790 0.08054520 0.32223469 2 33 O
0.15327799 0.58046368 0.31526458 2 34 O
0.81764335 0.08102256 0.32216080 2 35 O
0.81756849 0.58328640 0.32379674 2 36 O
0.81769035 0.41145639 0.30946943 3 37 Zn
0.81768874 0.91344121 0.30938085 3 38 Zn
0.15027304 0.40657440 0.30784318 3 39 Zn
0.15158983 0.91297997 0.30946283 3 40 Zn
0.48511280 0.40547839 0.30769700 3 41 Zn
0.48387826 0.91296549 0.30945498 3 42 Zn
0.65096469 0.16362305 0.30888548 3 43 Zn
0.65682109 0.66620424 0.30660021 3 44 Zn
0.31769621 0.16270150 0.30839883 3 45 Zn
0.31686796 0.67213169 0.30552607 3 46 Zn
0.98448028 0.16365969 0.30897768 3 47 Zn
0.97935633 0.66587205 0.30682728 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
0.16075657 0.57900412 0.40542357 1 133 Al
0.46767918 0.58009548 0.40535226 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 13
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 1.3540 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.4443 -118084.3250 -118084.3642 0.8358 -4.2918
Dipole moment in unit cell = 0.0000 -0.0000 -228.0745 D
Electric field for dipole correction = -0.000000 0.000000 0.063040 Ry/Bohr/e
siesta: 2 -129601.8515 -117895.5134 -117895.5657 84.0057 -2.2300
Dipole moment in unit cell = 0.0000 -0.0000 -0.9477 D
Electric field for dipole correction = -0.000000 0.000000 0.000262 Ry/Bohr/e
siesta: 3 -118086.7063 -118084.3523 -118084.4893 0.8153 -4.4522
Dipole moment in unit cell = 0.0000 -0.0000 -2.1773 D
Electric field for dipole correction = -0.000000 0.000000 0.000602 Ry/Bohr/e
siesta: 4 -118085.9077 -118084.3605 -118084.4503 0.4362 -4.4198
Dipole moment in unit cell = 0.0000 -0.0000 -1.9938 D
Electric field for dipole correction = -0.000000 0.000000 0.000551 Ry/Bohr/e
siesta: 5 -118085.8765 -118084.3748 -118084.4629 0.4114 -4.4568
Dipole moment in unit cell = 0.0000 -0.0000 -2.0420 D
Electric field for dipole correction = -0.000000 0.000000 0.000564 Ry/Bohr/e
siesta: 6 -118085.7758 -118084.3980 -118084.4803 0.3730 -4.4904
Dipole moment in unit cell = 0.0000 -0.0000 -3.2472 D
Electric field for dipole correction = -0.000000 0.000000 0.000898 Ry/Bohr/e
siesta: 7 -118085.2522 -118084.4652 -118084.5381 0.2982 -4.5587
Dipole moment in unit cell = 0.0000 -0.0000 -3.6321 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 8 -118085.0232 -118084.5069 -118084.5889 0.2181 -4.6275
Dipole moment in unit cell = 0.0000 -0.0000 -3.6517 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 9 -118084.9838 -118084.5322 -118084.6171 0.1361 -4.6553
Dipole moment in unit cell = 0.0000 -0.0000 -3.6433 D
Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e
siesta: 10 -118084.9793 -118084.5536 -118084.6246 0.0997 -4.6643
Dipole moment in unit cell = 0.0000 -0.0000 -3.7645 D
Electric field for dipole correction = -0.000000 0.000000 0.001041 Ry/Bohr/e
siesta: 11 -118084.9762 -118084.6073 -118084.6693 0.0526 -4.6599
Dipole moment in unit cell = 0.0000 -0.0000 -3.7899 D
Electric field for dipole correction = -0.000000 0.000000 0.001048 Ry/Bohr/e
siesta: 12 -118084.9536 -118084.6147 -118084.6650 0.0833 -4.6517
Dipole moment in unit cell = 0.0000 -0.0000 -4.0960 D
Electric field for dipole correction = -0.000000 0.000000 0.001132 Ry/Bohr/e
siesta: 13 -118084.9691 -118084.6975 -118084.7613 0.0480 -4.6244
Dipole moment in unit cell = 0.0000 -0.0000 -4.4078 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 14 -118084.9552 -118084.7444 -118084.7940 0.0477 -4.5732
Dipole moment in unit cell = 0.0000 -0.0000 -4.4074 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 15 -118084.9516 -118084.7444 -118084.8078 0.0488 -4.5726
Dipole moment in unit cell = 0.0000 -0.0000 -4.1378 D
Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e
siesta: 16 -118084.9494 -118084.7910 -118084.8549 0.0372 -4.6164
Dipole moment in unit cell = 0.0000 -0.0000 -4.0058 D
Electric field for dipole correction = -0.000000 0.000000 0.001107 Ry/Bohr/e
siesta: 17 -118084.9563 -118084.8242 -118084.8843 0.0227 -4.6378
Dipole moment in unit cell = 0.0000 -0.0000 -4.0007 D
Electric field for dipole correction = -0.000000 0.000000 0.001106 Ry/Bohr/e
siesta: 18 -118084.9551 -118084.8330 -118084.8873 0.0212 -4.6376
Dipole moment in unit cell = 0.0000 -0.0000 -4.0236 D
Electric field for dipole correction = -0.000000 0.000000 0.001112 Ry/Bohr/e
siesta: 19 -118084.9491 -118084.9320 -118084.9865 0.0135 -4.6179
Dipole moment in unit cell = 0.0000 -0.0000 -4.0351 D
Electric field for dipole correction = -0.000000 0.000000 0.001115 Ry/Bohr/e
siesta: 20 -118084.9469 -118084.9339 -118084.9860 0.0100 -4.6145
Dipole moment in unit cell = 0.0000 -0.0000 -4.0003 D
Electric field for dipole correction = -0.000000 0.000000 0.001106 Ry/Bohr/e
siesta: 21 -118084.9480 -118084.9365 -118084.9909 0.0101 -4.6205
Dipole moment in unit cell = 0.0000 -0.0000 -3.9604 D
Electric field for dipole correction = -0.000000 0.000000 0.001095 Ry/Bohr/e
siesta: 22 -118084.9468 -118084.9452 -118084.9981 0.0135 -4.6266
Dipole moment in unit cell = 0.0000 -0.0000 -3.9434 D
Electric field for dipole correction = -0.000000 0.000000 0.001090 Ry/Bohr/e
siesta: 23 -118084.9468 -118084.9462 -118085.0004 0.0132 -4.6291
Dipole moment in unit cell = 0.0000 -0.0000 -3.9141 D
Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: 24 -118084.9466 -118084.9462 -118085.0005 0.0071 -4.6334
Dipole moment in unit cell = 0.0000 -0.0000 -3.9256 D
Electric field for dipole correction = -0.000000 0.000000 0.001085 Ry/Bohr/e
siesta: 25 -118084.9468 -118084.9508 -118085.0053 0.0056 -4.6322
Dipole moment in unit cell = 0.0000 -0.0000 -3.9209 D
Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e
siesta: 26 -118084.9465 -118084.9524 -118085.0065 0.0049 -4.6336
Dipole moment in unit cell = 0.0000 -0.0000 -3.9648 D
Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e
siesta: 27 -118084.9469 -118084.9525 -118085.0069 0.0045 -4.6292
Dipole moment in unit cell = 0.0000 -0.0000 -3.9653 D
Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e
siesta: 28 -118084.9462 -118084.9530 -118085.0064 0.0016 -4.6294
Dipole moment in unit cell = 0.0000 -0.0000 -3.9670 D
Electric field for dipole correction = -0.000000 0.000000 0.001096 Ry/Bohr/e
siesta: 29 -118084.9464 -118084.9526 -118085.0069 0.0025 -4.6291
Dipole moment in unit cell = 0.0000 -0.0000 -3.9763 D
Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 30 -118084.9466 -118084.9512 -118085.0051 0.0019 -4.6282
Dipole moment in unit cell = 0.0000 -0.0000 -3.9793 D
Electric field for dipole correction = -0.000000 0.000000 0.001100 Ry/Bohr/e
siesta: 31 -118084.9464 -118084.9511 -118085.0049 0.0009 -4.6277
Dipole moment in unit cell = 0.0000 -0.0000 -3.9779 D
Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 32 -118084.9465 -118084.9523 -118085.0062 0.0008 -4.6277
Dipole moment in unit cell = 0.0000 -0.0000 -3.9766 D
Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 33 -118084.9464 -118084.9520 -118085.0059 0.0008 -4.6278
Dipole moment in unit cell = 0.0000 -0.0000 -3.9787 D
Electric field for dipole correction = -0.000000 0.000000 0.001100 Ry/Bohr/e
siesta: 34 -118084.9465 -118084.9509 -118085.0048 0.0009 -4.6276
Dipole moment in unit cell = 0.0000 -0.0000 -3.9768 D
Electric field for dipole correction = -0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 35 -118084.9466 -118084.9484 -118085.0023 0.0003 -4.6275
Dipole moment in unit cell = 0.0000 -0.0000 -3.9741 D
Electric field for dipole correction = -0.000000 0.000000 0.001098 Ry/Bohr/e
siesta: E_KS(eV) = -118084.9480
siesta: Atomic forces (eV/Ang):
1 -0.258975 -2.145859 -1.136241
2 -0.014031 -0.151895 0.069110
3 0.064793 0.224815 0.008058
4 0.170062 -0.059193 -0.244529
5 -0.051428 0.222260 -0.000324
6 -0.163398 -0.048718 -0.307096
7 0.002796 0.606044 0.025834
8 -0.013602 -0.473218 0.017789
9 0.288203 -2.105014 -0.906906
10 0.018111 -0.144542 0.060485
11 -0.016871 0.453214 -0.015743
12 -0.999561 0.624683 0.486680
13 0.139840 -0.061102 0.187685
14 -0.033976 -0.064796 0.566833
15 -0.189303 -0.089227 0.150198
16 0.034168 -0.041095 0.543010
17 0.062773 0.272288 0.447715
18 0.005590 0.056415 0.422619
19 -0.082140 0.172801 0.110771
20 0.515548 0.257786 -0.452241
21 0.091706 0.151041 0.111290
22 -0.654808 0.468171 0.128364
23 -0.007788 -0.047741 0.129131
24 -0.014518 -0.038945 0.715550
25 0.056768 0.071735 0.176834
26 -0.030997 0.003058 0.134535
27 -0.031033 0.098082 0.172070
28 0.035617 -0.009932 0.120233
29 -0.014385 0.133149 0.731071
30 0.006990 0.377323 0.119763
31 -0.035758 -0.023200 -0.048315
32 0.214402 -0.034940 1.915674
33 0.040442 -0.023453 -0.045732
34 -0.233515 -0.065465 0.899480
35 -0.005149 0.017630 -0.010639
36 0.017095 0.041702 0.477946
37 -0.002562 0.121921 0.123378
38 0.005335 -0.038911 0.163645
39 0.115515 -0.638306 -0.299836
40 -0.095396 0.016900 0.055363
41 -0.122289 -0.728775 -0.208931
42 0.082634 0.011059 0.061982
43 0.009604 0.004872 0.091939
44 0.507702 0.224037 0.042719
45 -0.006528 0.073912 0.248090
46 0.088717 0.153090 -0.000806
47 -0.009671 0.008434 0.096338
48 -0.419327 0.170356 0.041582
49 0.004445 0.112025 0.544788
50 0.001405 -0.139327 0.291741
51 0.016067 -0.071615 -0.298830
52 0.048216 -0.144271 0.375690
53 -0.022624 -0.161737 -0.468256
54 -0.048625 -0.146012 0.368501
55 -0.022998 0.111042 0.499209
56 0.164157 0.034021 -0.248521
57 0.019477 0.109237 0.425947
58 -0.104184 -0.019699 -0.183461
59 -0.003080 0.131414 0.442820
60 -0.058626 0.145733 -1.090836
61 -0.011404 0.058804 0.061168
62 -0.024440 -0.051929 -0.245660
63 0.049789 0.053573 0.022653
64 0.014316 -0.055194 -0.037531
65 -0.029829 0.049400 0.028878
66 0.017531 -0.048629 -0.103274
67 0.014494 -0.107850 -0.295664
68 -0.000159 0.118035 -0.314615
69 -0.009309 -0.165922 -0.223472
70 -0.018190 0.127246 -0.208751
71 -0.001188 -0.152514 -0.234066
72 0.021343 0.113623 -0.215231
73 0.001912 -0.005546 -0.020380
74 0.002935 0.009090 0.060882
75 -0.005195 -0.004194 0.000635
76 0.002154 0.013136 0.082702
77 0.007742 -0.004961 -0.003766
78 -0.000092 0.009258 0.076390
79 -0.003729 0.027300 0.055205
80 0.000046 -0.020999 0.058447
81 -0.001742 0.032971 0.053524
82 0.005336 -0.028112 0.068348
83 0.008140 0.031859 0.053080
84 -0.003932 -0.026753 0.069055
85 -0.004707 0.021613 0.081228
86 -0.003594 0.052255 0.034372
87 -0.001469 0.028935 0.077547
88 -0.001967 0.056394 0.040562
89 0.004038 0.021626 0.088734
90 0.002624 0.052847 0.044800
91 -0.000241 -0.038136 -0.136717
92 0.002152 -0.004094 -0.130800
93 -0.001217 -0.035401 -0.140977
94 -0.001034 0.000576 -0.126502
95 0.000520 -0.039972 -0.141297
96 -0.001642 0.000314 -0.127230
97 0.000077 0.025512 0.161117
98 0.000621 0.016970 0.175305
99 0.000995 0.026509 0.160994
100 0.001195 0.018660 0.175221
101 -0.000547 0.025063 0.160066
102 -0.000180 0.017735 0.174902
103 0.002457 -0.013770 0.027166
104 0.002541 -0.024913 0.022446
105 -0.001779 -0.013390 0.027442
106 -0.000843 -0.023590 0.020038
107 -0.000275 -0.012205 0.029062
108 -0.000495 -0.022896 0.024385
109 0.000479 -0.167823 -0.169451
110 0.000668 -0.168612 -0.178819
111 -0.000227 -0.166644 -0.169816
112 -0.000423 -0.167889 -0.178705
113 -0.001312 -0.166028 -0.169456
114 -0.001156 -0.169437 -0.178116
115 -0.001169 0.063506 -0.205621
116 -0.001420 0.074259 -0.206026
117 0.000178 0.063043 -0.204010
118 -0.000729 0.072456 -0.206515
119 0.000696 0.060837 -0.206447
120 0.000287 0.074015 -0.205224
121 -0.000338 0.068401 -0.342335
122 -0.000377 0.064938 -0.337795
123 0.000090 0.069044 -0.336853
124 0.000330 0.065930 -0.334488
125 0.000121 0.067788 -0.350144
126 0.000228 0.063686 -0.349073
127 -0.000045 -0.029637 -0.205398
128 -0.000023 -0.030648 -0.207594
129 0.000047 -0.030562 -0.210321
130 -0.000037 -0.031117 -0.209794
131 0.000012 -0.028506 -0.197085
132 -0.000006 -0.029007 -0.195987
133 -0.439013 1.530518 -0.920139
134 1.321189 1.165214 -0.968309
----------------------------------------
Tot -0.027155 0.389321 -1.097876
----------------------------------------
Max 2.145859
Res 0.306201 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.145859 constrained
Stress-tensor-Voigt (kbar): -17.36 -18.56 -10.26 0.22 -0.96 -0.14
(Free)E + p*V (eV/cell) -118034.0659
Target enthalpy (eV/cell) -118085.0017
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 2.184 0.803 0.023 0.220 0.292 0.220 0.074 0.062 0.093
0.096 0.056 0.083 0.076 0.089
134 2.148 0.764 0.025 0.221 0.286 0.218 0.075 0.059 0.090
0.098 0.058 0.084 0.079 0.091
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.741 1.827 -0.026 1.786 1.643 1.765 -0.117 -0.079 -0.083
0.005 0.007 0.004 0.004 0.007
2 6.778 1.850 -0.031 1.672 1.927 1.632 -0.081 -0.146 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.756 1.849 -0.029 1.667 1.916 1.618 -0.075 -0.142 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.665 1.824 -0.013 1.763 1.606 1.695 -0.084 -0.064 -0.084
0.005 0.005 0.003 0.005 0.004
5 6.755 1.849 -0.028 1.667 1.916 1.618 -0.075 -0.142 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.656 1.826 -0.013 1.760 1.598 1.690 -0.083 -0.063 -0.082
0.005 0.004 0.003 0.005 0.004
7 6.785 1.849 -0.032 1.664 1.934 1.649 -0.078 -0.152 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.763 1.849 -0.029 1.652 1.924 1.635 -0.080 -0.143 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.751 1.831 -0.029 1.786 1.651 1.770 -0.119 -0.080 -0.085
0.005 0.007 0.004 0.004 0.007
10 6.778 1.851 -0.031 1.673 1.926 1.631 -0.082 -0.146 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.757 1.850 -0.029 1.640 1.934 1.628 -0.071 -0.143 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.690 1.814 -0.017 1.800 1.643 1.662 -0.091 -0.079 -0.065
0.005 0.005 0.003 0.006 0.004
25 6.796 1.859 -0.041 1.768 1.747 1.733 -0.105 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.808 1.858 -0.043 1.749 1.758 1.764 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.767 1.748 1.734 -0.105 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.043 1.750 1.757 1.764 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.790 1.858 -0.040 1.781 1.726 1.736 -0.107 -0.101 -0.094
0.007 0.007 0.006 0.007 0.006
30 6.811 1.860 -0.045 1.747 1.746 1.780 -0.099 -0.105 -0.109
0.006 0.007 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.745 1.779 1.746 -0.099 -0.111 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.812 1.876 -0.051 1.795 1.680 1.781 -0.110 -0.092 -0.108
0.008 0.010 0.006 0.009 0.008
33 6.809 1.859 -0.043 1.745 1.779 1.746 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.829 1.873 -0.052 1.804 1.691 1.789 -0.114 -0.090 -0.111
0.008 0.010 0.007 0.009 0.008
35 6.811 1.859 -0.043 1.748 1.779 1.745 -0.100 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.791 1.858 -0.041 1.782 1.708 1.755 -0.105 -0.098 -0.102
0.006 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.768 1.751 1.770 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.771 1.758 1.764 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.838 1.855 -0.045 1.778 1.761 1.773 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.771 1.756 1.763 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.838 1.856 -0.045 1.779 1.762 1.772 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.771 1.756 1.763 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.818 1.855 -0.042 1.758 1.762 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.839 1.856 -0.045 1.776 1.765 1.775 -0.109 -0.106 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.758 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.838 1.855 -0.045 1.777 1.762 1.775 -0.109 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.761 1.760 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.854 1.855 -0.047 1.781 1.770 1.786 -0.112 -0.106 -0.112
0.007 0.009 0.006 0.009 0.007
73 6.831 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
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 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.763 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 1.764 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.766 1.747 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.748 1.770 -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 6.855 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 1.730 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 11.206 0.404 0.209 1.971 1.978 1.974 1.983 1.968 0.007
0.007 0.008 0.005 0.007 0.240 0.235 0.211
14 11.202 0.391 0.216 1.961 1.982 1.973 1.975 1.972 0.007
0.005 0.009 0.008 0.007 0.211 0.236 0.248
15 11.205 0.401 0.210 1.971 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.240 0.235 0.211
16 11.201 0.389 0.217 1.962 1.981 1.973 1.975 1.972 0.007
0.005 0.009 0.008 0.007 0.210 0.237 0.248
17 11.239 0.468 0.184 1.978 1.976 1.975 1.985 1.969 0.008
0.009 0.009 0.004 0.006 0.243 0.235 0.191
18 11.206 0.397 0.230 1.962 1.981 1.973 1.973 1.967 0.007
0.005 0.009 0.009 0.007 0.199 0.237 0.249
19 11.156 0.332 0.240 1.949 1.977 1.970 1.975 1.968 0.009
0.007 0.010 0.007 0.009 0.235 0.237 0.230
20 11.279 0.475 0.258 1.982 1.976 1.949 1.975 1.982 0.004
0.010 0.008 0.009 0.005 0.226 0.213 0.209
21 11.157 0.333 0.239 1.949 1.977 1.970 1.976 1.968 0.009
0.007 0.010 0.007 0.009 0.235 0.236 0.230
22 11.247 0.441 0.276 1.982 1.975 1.945 1.975 1.982 0.004
0.010 0.007 0.009 0.004 0.225 0.203 0.210
23 11.151 0.335 0.236 1.952 1.978 1.969 1.974 1.967 0.009
0.007 0.010 0.008 0.010 0.233 0.234 0.229
24 11.264 0.499 0.166 1.981 1.981 1.973 1.981 1.972 0.006
0.007 0.009 0.006 0.006 0.222 0.234 0.219
37 11.206 0.398 0.205 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.238
38 11.186 0.367 0.218 1.976 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
39 11.169 0.300 0.264 1.977 1.979 1.971 1.979 1.975 0.005
0.004 0.006 0.005 0.006 0.222 0.239 0.240
40 11.195 0.375 0.217 1.976 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.228 0.225
41 11.168 0.294 0.268 1.977 1.979 1.970 1.979 1.974 0.005
0.003 0.006 0.005 0.006 0.223 0.240 0.239
42 11.195 0.374 0.217 1.976 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.228 0.225
43 11.195 0.378 0.214 1.974 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.236
44 11.169 0.298 0.263 1.976 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.240 0.228
45 11.195 0.377 0.216 1.974 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.238
46 11.119 0.224 0.302 1.974 1.978 1.968 1.981 1.975 0.005
0.004 0.005 0.004 0.005 0.230 0.240 0.224
47 11.193 0.376 0.215 1.974 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.236
48 11.169 0.304 0.259 1.976 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.238 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 0.230 0.229 0.233
62 11.174 0.322 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.234 0.232
63 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
64 11.147 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.222 0.229
65 11.169 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
66 11.152 0.307 0.249 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.230
67 11.176 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.229
68 11.179 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 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 0.232 0.231 0.227
70 11.174 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.243 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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
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 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.981 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 = 1128.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0539
* Maximum dynamic memory allocated = 335 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.47820595 0.44442789 0.38402891 2 1 O
0.48536632 0.91804361 0.37647050 2 2 O
0.98665110 0.17181381 0.37619236 2 3 O
1.02566814 0.65630475 0.38483248 2 4 O
0.64870822 0.17188683 0.37622812 2 5 O
0.60886717 0.65660851 0.38473941 2 6 O
0.81771259 0.42534578 0.37814554 2 7 O
0.81766227 0.91615281 0.37547053 2 8 O
0.15597198 0.44476555 0.38396721 2 9 O
0.15021723 0.91779565 0.37653460 2 10 O
0.31768448 0.17352823 0.37646155 2 11 O
0.31417696 0.65094828 0.39159332 2 12 O
0.65234793 0.33707233 0.36811344 3 13 Zn
0.65019214 0.83642392 0.36628111 3 14 Zn
0.98295024 0.33702921 0.36805869 3 15 Zn
0.98521855 0.83661466 0.36626936 3 16 Zn
0.31787680 0.33876690 0.36839791 3 17 Zn
0.31778221 0.84591857 0.36612328 3 18 Zn
0.48405236 0.08637268 0.36591440 3 19 Zn
0.49816068 0.58014707 0.35231095 3 20 Zn
0.15136500 0.08620162 0.36594035 3 21 Zn
0.14019723 0.57986154 0.35398874 3 22 Zn
0.81763279 0.08773983 0.36592662 3 23 Zn
0.81749101 0.58608868 0.36732468 3 24 Zn
0.64903517 0.33384531 0.32443225 2 25 O
0.65027949 0.82563610 0.32322142 2 26 O
0.98648744 0.33396053 0.32439473 2 27 O
0.98516017 0.82566427 0.32324719 2 28 O
0.31748194 0.33498650 0.32493961 2 29 O
0.31770986 0.82520627 0.32419412 2 30 O
0.48374553 0.08049377 0.32213315 2 31 O
0.48466978 0.57952026 0.31496861 2 32 O
0.15176907 0.08041156 0.32217273 2 33 O
0.15144073 0.57992648 0.31577030 2 34 O
0.81761937 0.08112493 0.32213727 2 35 O
0.81772091 0.58367831 0.32446489 2 36 O
0.81763542 0.41219195 0.30960264 3 37 Zn
0.81767576 0.91314140 0.30958043 3 38 Zn
0.15117322 0.40290056 0.30733603 3 39 Zn
0.15102791 0.91294495 0.30951809 3 40 Zn
0.48424064 0.40126698 0.30728425 3 41 Zn
0.48440101 0.91287328 0.30951644 3 42 Zn
0.65098566 0.16365615 0.30898891 3 43 Zn
0.66014453 0.66749654 0.30644507 3 44 Zn
0.31763319 0.16332853 0.30868987 3 45 Zn
0.31729087 0.67441245 0.30529247 3 46 Zn
0.98445617 0.16369344 0.30908365 3 47 Zn
0.97653150 0.66688349 0.30664777 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
0.15835217 0.58519205 0.40338329 1 133 Al
0.47504061 0.58456323 0.40345732 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -9.5025 D
Electric field for dipole correction = -0.000000 0.000000 0.002627 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.3311 -118085.6370 -118085.6907 0.3030 -3.9825
Dipole moment in unit cell = -0.0000 0.0000 24.7414 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006839 Ry/Bohr/e
siesta: 2 -118197.5538 -118080.0231 -118080.0253 2.4125 -1.5935
Dipole moment in unit cell = 0.0000 -0.0000 -8.5644 D
Electric field for dipole correction = -0.000000 0.000000 0.002367 Ry/Bohr/e
siesta: 3 -118086.8943 -118085.6466 -118085.8196 0.2789 -3.9643
Dipole moment in unit cell = 0.0000 -0.0000 -3.3969 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 4 -118086.5589 -118085.3748 -118085.3764 0.5288 -4.0989
Dipole moment in unit cell = 0.0000 -0.0000 -4.2644 D
Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 5 -118086.1222 -118085.4652 -118085.5336 0.4570 -4.1613
Dipole moment in unit cell = 0.0000 -0.0000 -4.4393 D
Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 6 -118086.0122 -118085.4856 -118085.5631 0.3774 -4.1842
Dipole moment in unit cell = 0.0000 -0.0000 -4.7225 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 7 -118085.9147 -118085.5255 -118085.6091 0.0909 -4.2004
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: 8 -118085.9146 -118085.5285 -118085.5807 0.0841 -4.1984
Dipole moment in unit cell = 0.0000 -0.0000 -4.0410 D
Electric field for dipole correction = -0.000000 0.000000 0.001117 Ry/Bohr/e
siesta: 9 -118086.0393 -118085.5479 -118085.5981 0.5881 -4.2127
Dipole moment in unit cell = 0.0000 -0.0000 -4.0472 D
Electric field for dipole correction = -0.000000 0.000000 0.001119 Ry/Bohr/e
siesta: 10 -118086.0227 -118085.5473 -118085.6258 0.4970 -4.2187
Dipole moment in unit cell = 0.0000 -0.0000 -2.8965 D
Electric field for dipole correction = -0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 11 -118085.8870 -118085.6800 -118085.7614 0.4879 -4.4494
Dipole moment in unit cell = 0.0000 -0.0000 -2.4852 D
Electric field for dipole correction = -0.000000 0.000000 0.000687 Ry/Bohr/e
siesta: 12 -118085.9276 -118085.6685 -118085.7673 0.5286 -4.4942
Dipole moment in unit cell = 0.0000 -0.0000 -2.6324 D
Electric field for dipole correction = -0.000000 0.000000 0.000728 Ry/Bohr/e
siesta: 13 -118085.8549 -118085.6808 -118085.7783 0.3668 -4.5087
Dipole moment in unit cell = 0.0000 -0.0000 -2.6996 D
Electric field for dipole correction = -0.000000 0.000000 0.000746 Ry/Bohr/e
siesta: 14 -118085.8347 -118085.6813 -118085.7779 0.1959 -4.5227
Dipole moment in unit cell = 0.0000 -0.0000 -2.8047 D
Electric field for dipole correction = -0.000000 0.000000 0.000775 Ry/Bohr/e
siesta: 15 -118085.8416 -118085.6743 -118085.7505 0.0851 -4.5269
Dipole moment in unit cell = 0.0000 -0.0000 -2.7612 D
Electric field for dipole correction = -0.000000 0.000000 0.000763 Ry/Bohr/e
siesta: 16 -118085.8384 -118085.6677 -118085.7182 0.0877 -4.5304
Dipole moment in unit cell = 0.0000 -0.0000 -3.1777 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 17 -118085.8281 -118085.6447 -118085.6984 0.0846 -4.4597
Dipole moment in unit cell = 0.0000 -0.0000 -2.4540 D
Electric field for dipole correction = -0.000000 0.000000 0.000678 Ry/Bohr/e
siesta: 18 -118085.8434 -118085.6465 -118085.6983 0.2804 -4.5369
Dipole moment in unit cell = 0.0000 -0.0000 -4.0914 D
Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e
siesta: 19 -118085.8777 -118085.6614 -118085.7539 0.0843 -4.3487
Dipole moment in unit cell = 0.0000 -0.0000 -4.3530 D
Electric field for dipole correction = -0.000000 0.000000 0.001203 Ry/Bohr/e
siesta: 20 -118085.8669 -118085.6415 -118085.6618 0.0531 -4.2767
Dipole moment in unit cell = 0.0000 -0.0000 -3.4696 D
Electric field for dipole correction = -0.000000 0.000000 0.000959 Ry/Bohr/e
siesta: 21 -118085.8365 -118085.6686 -118085.6991 0.2352 -4.3954
Dipole moment in unit cell = 0.0000 -0.0000 -3.4412 D
Electric field for dipole correction = -0.000000 0.000000 0.000951 Ry/Bohr/e
siesta: 22 -118085.8334 -118085.6685 -118085.7347 0.1235 -4.4095
Dipole moment in unit cell = 0.0000 -0.0000 -3.3560 D
Electric field for dipole correction = -0.000000 0.000000 0.000928 Ry/Bohr/e
siesta: 23 -118085.8476 -118085.6859 -118085.7409 0.0418 -4.4423
Dipole moment in unit cell = 0.0000 -0.0000 -3.3262 D
Electric field for dipole correction = -0.000000 0.000000 0.000919 Ry/Bohr/e
siesta: 24 -118085.8431 -118085.6822 -118085.7170 0.0368 -4.4446
Dipole moment in unit cell = 0.0000 -0.0000 -3.4560 D
Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e
siesta: 25 -118085.8313 -118085.7135 -118085.7494 0.0308 -4.4289
Dipole moment in unit cell = 0.0000 -0.0000 -3.5522 D
Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e
siesta: 26 -118085.8316 -118085.7321 -118085.7646 0.0275 -4.4134
Dipole moment in unit cell = 0.0000 -0.0000 -3.5728 D
Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 27 -118085.8339 -118085.7487 -118085.7813 0.0331 -4.4155
Dipole moment in unit cell = 0.0000 -0.0000 -3.5128 D
Electric field for dipole correction = -0.000000 0.000000 0.000971 Ry/Bohr/e
siesta: 28 -118085.8289 -118085.7672 -118085.7977 0.0309 -4.4227
Dipole moment in unit cell = 0.0000 -0.0000 -3.4354 D
Electric field for dipole correction = -0.000000 0.000000 0.000950 Ry/Bohr/e
siesta: 29 -118085.8300 -118085.7791 -118085.8122 0.0323 -4.4362
Dipole moment in unit cell = 0.0000 -0.0000 -3.3969 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 30 -118085.8245 -118085.7879 -118085.8215 0.0223 -4.4354
Dipole moment in unit cell = 0.0000 -0.0000 -3.3780 D
Electric field for dipole correction = -0.000000 0.000000 0.000934 Ry/Bohr/e
siesta: 31 -118085.8244 -118085.8100 -118085.8467 0.0086 -4.4392
Dipole moment in unit cell = 0.0000 -0.0000 -3.3483 D
Electric field for dipole correction = -0.000000 0.000000 0.000925 Ry/Bohr/e
siesta: 32 -118085.8241 -118085.8171 -118085.8536 0.0059 -4.4451
Dipole moment in unit cell = 0.0000 -0.0000 -3.3379 D
Electric field for dipole correction = -0.000000 0.000000 0.000923 Ry/Bohr/e
siesta: 33 -118085.8239 -118085.8182 -118085.8549 0.0053 -4.4466
Dipole moment in unit cell = 0.0000 -0.0000 -3.3571 D
Electric field for dipole correction = -0.000000 0.000000 0.000928 Ry/Bohr/e
siesta: 34 -118085.8232 -118085.8268 -118085.8636 0.0054 -4.4426
Dipole moment in unit cell = 0.0000 -0.0000 -3.3864 D
Electric field for dipole correction = -0.000000 0.000000 0.000936 Ry/Bohr/e
siesta: 35 -118085.8237 -118085.8250 -118085.8621 0.0033 -4.4382
Dipole moment in unit cell = 0.0000 -0.0000 -3.3699 D
Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e
siesta: 36 -118085.8233 -118085.8301 -118085.8666 0.0045 -4.4406
Dipole moment in unit cell = 0.0000 -0.0000 -3.3935 D
Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e
siesta: 37 -118085.8234 -118085.8288 -118085.8658 0.0018 -4.4371
Dipole moment in unit cell = 0.0000 -0.0000 -3.3974 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 38 -118085.8235 -118085.8290 -118085.8657 0.0019 -4.4365
Dipole moment in unit cell = 0.0000 -0.0000 -3.3954 D
Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e
siesta: 39 -118085.8235 -118085.8299 -118085.8665 0.0018 -4.4369
Dipole moment in unit cell = 0.0000 -0.0000 -3.3728 D
Electric field for dipole correction = -0.000000 0.000000 0.000932 Ry/Bohr/e
siesta: 40 -118085.8235 -118085.8313 -118085.8679 0.0015 -4.4405
Dipole moment in unit cell = 0.0000 -0.0000 -3.3715 D
Electric field for dipole correction = -0.000000 0.000000 0.000932 Ry/Bohr/e
siesta: 41 -118085.8237 -118085.8294 -118085.8661 0.0006 -4.4409
Dipole moment in unit cell = 0.0000 -0.0000 -3.3741 D
Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e
siesta: 42 -118085.8237 -118085.8287 -118085.8653 0.0007 -4.4404
Dipole moment in unit cell = 0.0000 -0.0000 -3.3741 D
Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e
siesta: 43 -118085.8236 -118085.8286 -118085.8651 0.0004 -4.4404
Dipole moment in unit cell = 0.0000 -0.0000 -3.3768 D
Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e
siesta: E_KS(eV) = -118085.8266
siesta: Atomic forces (eV/Ang):
1 -0.051398 0.275809 -0.320086
2 -0.000499 -0.093718 0.089774
3 -0.110964 -0.169102 0.069920
4 -0.975172 0.505127 -0.589850
5 0.111718 -0.172829 0.066864
6 0.609384 0.297986 -0.706230
7 -0.010375 0.020965 0.237634
8 -0.000163 -0.294559 0.112400
9 0.057212 0.083454 -0.125603
10 -0.021946 -0.072921 0.086157
11 -0.006849 -0.101462 0.002874
12 0.603070 0.495751 0.662844
13 0.021602 0.196352 0.020803
14 -0.027168 0.297730 0.127470
15 -0.030445 0.182869 -0.003200
16 0.028056 0.290681 0.107817
17 -0.019110 -0.092754 0.147760
18 -0.008866 0.151462 0.187661
19 -0.088255 0.131583 0.068427
20 0.444813 -0.462140 1.766603
21 0.092108 0.140036 0.064571
22 -0.365712 -0.431407 -0.107304
23 0.003087 -0.079216 0.101064
24 0.017715 0.349047 0.277288
25 0.079041 0.096873 0.047295
26 -0.035903 -0.049202 0.245405
27 -0.076006 0.101172 0.040384
28 0.015824 -0.036878 0.233790
29 0.013961 0.109291 0.253381
30 0.017599 0.168639 0.099552
31 -0.002146 0.005165 -0.000601
32 -0.157171 0.003375 -0.541026
33 -0.001411 0.003300 0.003585
34 0.078536 0.004726 0.153683
35 -0.002736 -0.033658 0.033497
36 -0.023877 0.061312 0.548559
37 0.027475 -0.062136 0.095635
38 0.023150 0.059829 0.121253
39 0.042720 -0.244738 0.256321
40 -0.064507 0.071717 0.034656
41 -0.077953 -0.050129 0.227272
42 0.047992 0.094844 0.037489
43 0.015857 0.013508 0.118147
44 0.330274 0.268933 0.035463
45 0.008519 0.031482 0.294162
46 0.000961 -0.239404 0.398626
47 -0.012834 0.031508 0.133492
48 -0.326461 0.206698 0.142429
49 -0.003993 0.162990 0.592140
50 -0.004360 -0.186737 0.338806
51 0.049524 -0.022944 -0.454318
52 0.051846 -0.187681 0.363638
53 -0.048069 -0.053948 -0.483002
54 -0.046340 -0.195035 0.361305
55 -0.038011 0.151255 0.494472
56 0.117451 -0.023478 -0.193513
57 0.030586 0.144004 0.422708
58 -0.107045 -0.048706 -0.224490
59 0.000915 0.199000 0.499847
60 -0.008565 0.052793 -1.072392
61 -0.009100 0.062737 0.086001
62 -0.004397 -0.096115 -0.307136
63 0.050290 0.056591 0.047573
64 0.031565 -0.052866 -0.105402
65 -0.032772 0.051971 0.054117
66 -0.018003 -0.053424 -0.118687
67 -0.004231 -0.188134 -0.378578
68 -0.003091 0.216060 -0.336473
69 -0.052836 -0.220681 -0.245802
70 -0.018882 0.186532 -0.218907
71 0.060843 -0.214296 -0.262593
72 0.024135 0.194792 -0.233012
73 0.000884 -0.006059 -0.029921
74 -0.001163 0.012464 0.083095
75 -0.006820 -0.005223 -0.007860
76 -0.001098 0.011436 0.132310
77 0.010403 -0.005571 -0.013346
78 0.007576 0.009279 0.119533
79 0.000034 0.048345 0.075976
80 0.001004 -0.042799 0.071465
81 0.003319 0.050051 0.062793
82 0.007284 -0.043023 0.069823
83 -0.000722 0.049899 0.068061
84 -0.006857 -0.045406 0.077002
85 -0.005159 0.009126 0.084983
86 -0.010243 0.068658 0.019458
87 -0.002353 0.012678 0.079374
88 -0.004704 0.073521 0.015135
89 0.005387 0.007642 0.091529
90 0.011982 0.068473 0.024284
91 -0.004879 -0.050702 -0.152973
92 -0.002042 0.005680 -0.131249
93 0.000654 -0.042191 -0.150086
94 0.001211 0.009265 -0.125866
95 0.003304 -0.054359 -0.161321
96 0.000306 0.010525 -0.128657
97 0.000324 0.029578 0.160743
98 0.001266 0.012985 0.185966
99 0.001228 0.029767 0.159255
100 0.002550 0.014739 0.182190
101 -0.001047 0.028581 0.159026
102 -0.002169 0.014032 0.183031
103 0.002044 -0.011531 0.032160
104 0.002094 -0.028269 0.021507
105 -0.002443 -0.010125 0.035202
106 -0.001324 -0.027162 0.020401
107 0.000783 -0.009194 0.036005
108 0.000436 -0.026390 0.023967
109 0.000730 -0.167148 -0.167482
110 0.001625 -0.167919 -0.184562
111 -0.000810 -0.166169 -0.167730
112 -0.001803 -0.167372 -0.183879
113 -0.000989 -0.165696 -0.167389
114 -0.000747 -0.169450 -0.181844
115 -0.001880 0.058566 -0.206488
116 -0.001741 0.078878 -0.205746
117 0.001205 0.058150 -0.205296
118 -0.000090 0.077229 -0.206775
119 0.000367 0.055658 -0.208231
120 -0.000031 0.079447 -0.206227
121 -0.000425 0.069979 -0.343158
122 -0.000634 0.062949 -0.337144
123 0.000020 0.070407 -0.337973
124 0.000237 0.064067 -0.334081
125 0.000320 0.069327 -0.351091
126 0.000628 0.061670 -0.348500
127 -0.000038 -0.029232 -0.204929
128 -0.000080 -0.030818 -0.206929
129 0.000040 -0.030249 -0.209898
130 -0.000051 -0.031324 -0.209121
131 0.000014 -0.028121 -0.196629
132 0.000065 -0.029199 -0.195320
133 -0.157214 -0.797504 -0.191118
134 -0.101048 -0.511979 -0.994987
----------------------------------------
Tot -0.041074 0.482522 -1.395120
----------------------------------------
Max 1.766603
Res 0.215644 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.766603 constrained
Stress-tensor-Voigt (kbar): -18.51 -17.07 -12.42 -0.03 -0.03 0.03
(Free)E + p*V (eV/cell) -118032.9219
Target enthalpy (eV/cell) -118085.8631
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 2.101 0.696 0.028 0.226 0.252 0.212 0.087 0.074 0.091
0.102 0.065 0.083 0.084 0.101
134 2.135 0.728 0.026 0.223 0.269 0.214 0.086 0.063 0.092
0.101 0.066 0.086 0.081 0.099
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.700 1.816 -0.014 1.721 1.643 1.757 -0.093 -0.075 -0.081
0.004 0.007 0.003 0.004 0.007
2 6.786 1.849 -0.032 1.663 1.934 1.645 -0.083 -0.148 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.767 1.847 -0.029 1.658 1.934 1.627 -0.073 -0.145 -0.079
0.006 0.006 0.004 0.006 0.007
4 6.723 1.828 -0.023 1.784 1.631 1.736 -0.090 -0.070 -0.099
0.006 0.005 0.003 0.006 0.005
5 6.767 1.847 -0.029 1.658 1.934 1.627 -0.073 -0.145 -0.079
0.006 0.006 0.004 0.006 0.007
6 6.709 1.825 -0.019 1.780 1.624 1.727 -0.088 -0.070 -0.095
0.006 0.005 0.003 0.006 0.005
7 6.791 1.847 -0.032 1.647 1.942 1.667 -0.073 -0.152 -0.083
0.006 0.006 0.004 0.006 0.007
8 6.773 1.847 -0.030 1.640 1.942 1.644 -0.081 -0.146 -0.071
0.006 0.006 0.004 0.006 0.006
9 6.707 1.820 -0.017 1.724 1.644 1.763 -0.096 -0.074 -0.083
0.004 0.007 0.004 0.004 0.008
10 6.786 1.849 -0.032 1.664 1.934 1.645 -0.083 -0.148 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.764 1.848 -0.029 1.643 1.937 1.635 -0.071 -0.144 -0.081
0.006 0.006 0.004 0.006 0.007
12 6.700 1.801 -0.011 1.800 1.643 1.674 -0.088 -0.070 -0.071
0.005 0.005 0.002 0.005 0.004
25 6.795 1.859 -0.041 1.770 1.746 1.731 -0.105 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.859 -0.041 1.769 1.746 1.733 -0.105 -0.105 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.805 1.858 -0.042 1.746 1.756 1.763 -0.099 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.790 1.858 -0.040 1.783 1.725 1.732 -0.107 -0.101 -0.093
0.006 0.007 0.006 0.007 0.006
30 6.809 1.861 -0.045 1.744 1.744 1.781 -0.098 -0.105 -0.108
0.006 0.007 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.741 1.784 1.745 -0.099 -0.112 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.822 1.878 -0.053 1.810 1.664 1.788 -0.117 -0.078 -0.112
0.008 0.010 0.008 0.009 0.008
33 6.810 1.859 -0.043 1.741 1.785 1.745 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.819 1.873 -0.051 1.807 1.672 1.786 -0.115 -0.083 -0.111
0.007 0.009 0.007 0.008 0.007
35 6.813 1.859 -0.043 1.745 1.786 1.744 -0.100 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.785 1.859 -0.040 1.781 1.696 1.757 -0.104 -0.096 -0.101
0.006 0.008 0.006 0.006 0.006
49 6.820 1.854 -0.042 1.766 1.751 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.769 1.759 1.762 -0.106 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.840 1.855 -0.045 1.780 1.759 1.776 -0.109 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.841 1.856 -0.046 1.781 1.759 1.776 -0.109 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.756 1.764 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.839 1.856 -0.046 1.779 1.761 1.775 -0.109 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.756 1.763 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.779 1.760 1.775 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.757 1.761 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.856 1.856 -0.047 1.785 1.766 1.788 -0.113 -0.104 -0.113
0.007 0.009 0.006 0.009 0.007
73 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
74 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
75 6.832 1.855 -0.044 1.771 1.765 1.769 -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 1.761 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 1.769 -0.107 -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 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.766 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 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 1.730 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 11.199 0.395 0.213 1.971 1.978 1.974 1.983 1.966 0.008
0.007 0.008 0.005 0.007 0.241 0.236 0.209
14 11.207 0.391 0.219 1.963 1.982 1.974 1.977 1.972 0.007
0.005 0.008 0.008 0.007 0.205 0.238 0.253
15 11.197 0.393 0.213 1.971 1.978 1.974 1.983 1.966 0.008
0.007 0.008 0.005 0.007 0.240 0.236 0.209
16 11.206 0.390 0.219 1.963 1.982 1.974 1.977 1.971 0.007
0.005 0.008 0.008 0.007 0.204 0.239 0.252
17 11.207 0.420 0.201 1.976 1.976 1.975 1.984 1.967 0.008
0.008 0.008 0.004 0.006 0.243 0.236 0.195
18 11.216 0.400 0.233 1.964 1.981 1.973 1.973 1.965 0.007
0.005 0.009 0.009 0.006 0.197 0.240 0.253
19 11.163 0.342 0.233 1.953 1.978 1.972 1.977 1.968 0.009
0.007 0.009 0.007 0.009 0.233 0.236 0.231
20 11.241 0.447 0.285 1.982 1.977 1.938 1.973 1.982 0.004
0.011 0.007 0.009 0.005 0.221 0.200 0.201
21 11.163 0.343 0.233 1.952 1.978 1.972 1.977 1.968 0.009
0.007 0.009 0.007 0.009 0.233 0.236 0.231
22 11.234 0.430 0.290 1.982 1.976 1.940 1.973 1.982 0.005
0.010 0.007 0.009 0.005 0.222 0.202 0.202
23 11.163 0.352 0.226 1.956 1.979 1.973 1.976 1.968 0.009
0.007 0.009 0.007 0.009 0.230 0.233 0.228
24 11.253 0.482 0.181 1.981 1.980 1.974 1.980 1.970 0.006
0.007 0.009 0.006 0.006 0.220 0.237 0.213
37 11.211 0.405 0.202 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.239
38 11.190 0.372 0.216 1.976 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
39 11.174 0.311 0.260 1.978 1.979 1.971 1.978 1.975 0.004
0.004 0.006 0.006 0.006 0.222 0.236 0.241
40 11.194 0.374 0.218 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.225
41 11.174 0.306 0.264 1.978 1.979 1.971 1.978 1.974 0.004
0.004 0.006 0.006 0.006 0.221 0.237 0.241
42 11.194 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.225
43 11.198 0.382 0.213 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
44 11.177 0.300 0.266 1.977 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.241 0.228
45 11.204 0.383 0.214 1.974 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.226 0.241
46 11.135 0.253 0.288 1.975 1.977 1.968 1.981 1.976 0.005
0.005 0.005 0.004 0.005 0.230 0.239 0.223
47 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.237
48 11.176 0.305 0.261 1.977 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.239 0.228
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 0.230 0.228 0.232
62 11.176 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.236 0.231
63 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 0.230 0.229 0.232
64 11.147 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.223 0.229
65 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 0.230 0.229 0.232
66 11.150 0.306 0.249 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.178 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.227
68 11.179 0.339 0.234 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.233 0.232
69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.226
70 11.175 0.341 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
71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.227
72 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 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 0.231 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.227
93 11.184 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 0.227
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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 341 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.47831166 0.44505200 0.38407156 2 1 O
0.48535289 0.91808506 0.37645409 2 2 O
0.98660862 0.17171929 0.37619103 2 3 O
1.02536517 0.65641617 0.38480272 2 4 O
0.64874559 0.17178858 0.37622734 2 5 O
0.60914256 0.65669830 0.38471289 2 6 O
0.81771373 0.42510172 0.37813467 2 7 O
0.81766904 0.91634454 0.37546457 2 8 O
0.15586344 0.44532093 0.38399687 2 9 O
0.15022409 0.91783720 0.37651920 2 10 O
0.31769033 0.17332959 0.37646109 2 11 O
0.31458737 0.65079794 0.39149341 2 12 O
0.65229059 0.33710372 0.36809342 3 13 Zn
0.65020988 0.83649774 0.36622794 3 14 Zn
0.98302288 0.33706447 0.36804166 3 15 Zn
0.98520024 0.83667891 0.36621815 3 16 Zn
0.31785233 0.33861086 0.36833767 3 17 Zn
0.31778040 0.84586038 0.36609649 3 18 Zn
0.48408620 0.08631418 0.36590388 3 19 Zn
0.49790443 0.58002567 0.35240925 3 20 Zn
0.15132896 0.08615092 0.36592965 3 21 Zn
0.14048759 0.57970092 0.35401107 3 22 Zn
0.81763521 0.08775149 0.36591475 3 23 Zn
0.81749650 0.58609448 0.36724714 3 24 Zn
0.64901307 0.33380849 0.32441416 2 25 O
0.65029145 0.82564193 0.32320741 2 26 O
0.98649660 0.33391368 0.32437760 2 27 O
0.98514414 0.82567691 0.32323472 2 28 O
0.31749265 0.33492057 0.32486250 2 29 O
0.31770894 0.82508025 0.32418329 2 30 O
0.48376009 0.08050319 0.32213767 2 31 O
0.48453310 0.57955355 0.31484366 2 32 O
0.15175212 0.08042095 0.32217708 2 33 O
0.15156982 0.57996422 0.31573476 2 34 O
0.81762106 0.08111774 0.32213892 2 35 O
0.81771020 0.58365078 0.32441794 2 36 O
0.81763928 0.41214027 0.30959328 3 37 Zn
0.81767667 0.91316247 0.30956641 3 38 Zn
0.15110997 0.40315871 0.30737166 3 39 Zn
0.15106739 0.91294741 0.30951420 3 40 Zn
0.48430193 0.40156290 0.30731325 3 41 Zn
0.48436428 0.91287976 0.30951212 3 42 Zn
0.65098419 0.16365383 0.30898164 3 43 Zn
0.65991100 0.66740574 0.30645597 3 44 Zn
0.31763762 0.16328447 0.30866942 3 45 Zn
0.31726116 0.67425219 0.30530888 3 46 Zn
0.98445786 0.16369107 0.30907621 3 47 Zn
0.97672999 0.66681242 0.30666039 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
0.15852112 0.58475725 0.40352665 1 133 Al
0.47452335 0.58424930 0.40359047 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -2.8674 D
Electric field for dipole correction = -0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118085.8276 -118085.8059 -118085.8424 0.0975 -4.5224
Dipole moment in unit cell = 0.0000 -0.0000 -12.9930 D
Electric field for dipole correction = -0.000000 0.000000 0.003591 Ry/Bohr/e
siesta: 2 -118089.7609 -118084.9461 -118085.0112 0.3266 -4.1904
Dipole moment in unit cell = 0.0000 -0.0000 -4.8186 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 3 -118086.0828 -118085.7665 -118085.7783 0.1604 -4.3671
Dipole moment in unit cell = 0.0000 -0.0000 -3.3683 D
Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e
siesta: 4 -118085.8345 -118085.8014 -118085.8052 0.0246 -4.4670
Dipole moment in unit cell = 0.0000 -0.0000 -3.3384 D
Electric field for dipole correction = -0.000000 0.000000 0.000923 Ry/Bohr/e
siesta: 5 -118085.8319 -118085.8022 -118085.8350 0.0177 -4.4696
Dipole moment in unit cell = 0.0000 -0.0000 -3.3217 D
Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e
siesta: 6 -118085.8288 -118085.8038 -118085.8381 0.0173 -4.4697
Dipole moment in unit cell = 0.0000 -0.0000 -3.3962 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 7 -118085.8241 -118085.8082 -118085.8446 0.0188 -4.4542
Dipole moment in unit cell = 0.0000 -0.0000 -3.3946 D
Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e
siesta: 8 -118085.8243 -118085.8082 -118085.8490 0.0164 -4.4549
Dipole moment in unit cell = 0.0000 -0.0000 -3.4547 D
Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e
siesta: 9 -118085.8275 -118085.8146 -118085.8548 0.0077 -4.4503
Dipole moment in unit cell = 0.0000 -0.0000 -3.4526 D
Electric field for dipole correction = -0.000000 0.000000 0.000954 Ry/Bohr/e
siesta: 10 -118085.8277 -118085.8156 -118085.8519 0.0088 -4.4508
Dipole moment in unit cell = 0.0000 -0.0000 -3.4331 D
Electric field for dipole correction = -0.000000 0.000000 0.000949 Ry/Bohr/e
siesta: 11 -118085.8272 -118085.8210 -118085.8570 0.0062 -4.4525
Dipole moment in unit cell = 0.0000 -0.0000 -3.4302 D
Electric field for dipole correction = -0.000000 0.000000 0.000948 Ry/Bohr/e
siesta: 12 -118085.8264 -118085.8219 -118085.8582 0.0028 -4.4521
Dipole moment in unit cell = 0.0000 -0.0000 -3.4178 D
Electric field for dipole correction = -0.000000 0.000000 0.000945 Ry/Bohr/e
siesta: 13 -118085.8265 -118085.8242 -118085.8612 0.0024 -4.4536
Dipole moment in unit cell = 0.0000 -0.0000 -3.4159 D
Electric field for dipole correction = -0.000000 0.000000 0.000944 Ry/Bohr/e
siesta: 14 -118085.8263 -118085.8244 -118085.8614 0.0020 -4.4537
Dipole moment in unit cell = 0.0000 -0.0000 -3.4125 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 15 -118085.8262 -118085.8246 -118085.8617 0.0015 -4.4542
Dipole moment in unit cell = 0.0000 -0.0000 -3.4114 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 16 -118085.8261 -118085.8254 -118085.8626 0.0003 -4.4545
Dipole moment in unit cell = 0.0000 -0.0000 -3.4112 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: E_KS(eV) = -118085.8254
siesta: Atomic forces (eV/Ang):
1 -0.088045 0.119087 -0.377736
2 -0.001508 -0.095069 0.088175
3 -0.099407 -0.141111 0.065781
4 -0.849644 0.443682 -0.540867
5 0.101006 -0.144538 0.062479
6 0.506736 0.244814 -0.643989
7 -0.009668 0.062263 0.221469
8 -0.001536 -0.304516 0.105966
9 0.080420 -0.041168 -0.176772
10 -0.019000 -0.075648 0.084158
11 -0.007256 -0.064494 0.002413
12 0.475298 0.489805 0.647992
13 0.027965 0.179847 0.030480
14 -0.024064 0.274579 0.141189
15 -0.037904 0.165969 0.005586
16 0.025697 0.270915 0.120266
17 -0.012334 -0.061416 0.147593
18 -0.008639 0.148144 0.206066
19 -0.087330 0.132187 0.070145
20 0.428754 -0.417965 1.575242
21 0.090289 0.141009 0.065867
22 -0.400952 -0.374752 -0.092743
23 0.002305 -0.080299 0.102531
24 0.016748 0.318603 0.321360
25 0.077978 0.094661 0.057425
26 -0.035606 -0.045624 0.238811
27 -0.073665 0.100588 0.050349
28 0.017188 -0.035012 0.227115
29 0.011585 0.109876 0.285627
30 0.017017 0.183599 0.102633
31 -0.004400 0.003468 -0.002717
32 -0.125513 0.000961 -0.296150
33 0.001505 0.001561 0.001282
34 0.058719 0.000691 0.209389
35 -0.003112 -0.029345 0.030783
36 -0.021069 0.059306 0.544407
37 0.026624 -0.045538 0.096652
38 0.021780 0.052885 0.123331
39 0.049840 -0.289855 0.208150
40 -0.068875 0.065640 0.038084
41 -0.081824 -0.087275 0.190752
42 0.050250 0.088117 0.040499
43 0.015950 0.013086 0.113771
44 0.349094 0.266523 0.039749
45 0.007244 0.030955 0.296663
46 0.010457 -0.224315 0.365258
47 -0.012902 0.030765 0.130059
48 -0.345765 0.204917 0.129878
49 -0.003498 0.159455 0.589610
50 -0.004001 -0.183474 0.335744
51 0.047563 -0.026787 -0.442077
52 0.051653 -0.184541 0.364803
53 -0.046616 -0.061408 -0.480847
54 -0.046529 -0.191543 0.362181
55 -0.037193 0.148714 0.495365
56 0.120431 -0.019837 -0.196931
57 0.030012 0.141795 0.423435
58 -0.107022 -0.046886 -0.221300
59 0.000680 0.194630 0.497133
60 -0.011694 0.059000 -1.072814
61 -0.009256 0.062247 0.084108
62 -0.005790 -0.092899 -0.303428
63 0.050327 0.056218 0.045460
64 0.030383 -0.052826 -0.101518
65 -0.032650 0.051645 0.051980
66 -0.015587 -0.052913 -0.118136
67 -0.003068 -0.182497 -0.373348
68 -0.002894 0.209282 -0.335347
69 -0.049765 -0.216930 -0.244675
70 -0.018950 0.182435 -0.218454
71 0.056615 -0.210123 -0.261148
72 0.024065 0.189234 -0.232107
73 0.000954 -0.006030 -0.029083
74 -0.000870 0.012129 0.081648
75 -0.006721 -0.005174 -0.007061
76 -0.000854 0.011471 0.128972
77 0.010231 -0.005548 -0.012482
78 0.007044 0.009221 0.116629
79 -0.000222 0.046879 0.074791
80 0.000942 -0.041222 0.070708
81 0.002982 0.048878 0.062360
82 0.007180 -0.041913 0.069812
83 -0.000107 0.048665 0.067235
84 -0.006684 -0.044048 0.076562
85 -0.005140 0.009960 0.084722
86 -0.009797 0.067579 0.020516
87 -0.002292 0.013764 0.079209
88 -0.004512 0.072366 0.016911
89 0.005310 0.008575 0.091329
90 0.011346 0.067446 0.025726
91 -0.004569 -0.049783 -0.151959
92 -0.001766 0.004926 -0.131280
93 0.000527 -0.041651 -0.149555
94 0.001057 0.008602 -0.125931
95 0.003126 -0.053306 -0.160063
96 0.000185 0.009736 -0.128616
97 0.000301 0.029304 0.160766
98 0.001225 0.013250 0.185204
99 0.001225 0.029564 0.159360
100 0.002467 0.014985 0.181684
101 -0.001022 0.028367 0.159101
102 -0.002055 0.014258 0.182436
103 0.002066 -0.011745 0.031839
104 0.002124 -0.028066 0.021551
105 -0.002395 -0.010401 0.034667
106 -0.001304 -0.026916 0.020366
107 0.000705 -0.009439 0.035530
108 0.000353 -0.026179 0.023968
109 0.000709 -0.167201 -0.167564
110 0.001559 -0.167927 -0.184105
111 -0.000770 -0.166213 -0.167818
112 -0.001710 -0.167366 -0.183463
113 -0.001011 -0.165727 -0.167479
114 -0.000773 -0.169412 -0.181529
115 -0.001830 0.058929 -0.206374
116 -0.001721 0.078608 -0.205704
117 0.001132 0.058511 -0.205151
118 -0.000130 0.076945 -0.206692
119 0.000392 0.056037 -0.208051
120 -0.000014 0.079120 -0.206098
121 -0.000428 0.069918 -0.342946
122 -0.000620 0.063099 -0.337040
123 0.000020 0.070351 -0.337733
124 0.000242 0.064213 -0.333944
125 0.000296 0.069264 -0.350867
126 0.000598 0.061826 -0.348366
127 -0.000038 -0.029294 -0.205184
128 -0.000076 -0.030844 -0.207195
129 0.000040 -0.030305 -0.210151
130 -0.000051 -0.031348 -0.209388
131 0.000014 -0.028181 -0.196884
132 0.000061 -0.029224 -0.195588
133 -0.205576 -0.609669 -0.292131
134 0.062562 -0.372800 -1.046806
----------------------------------------
Tot -0.068431 0.482371 -1.434542
----------------------------------------
Max 1.575242
Res 0.203890 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.575242 constrained
Stress-tensor-Voigt (kbar): -18.39 -17.17 -12.20 -0.00 -0.11 0.02
(Free)E + p*V (eV/cell) -118033.1825
Target enthalpy (eV/cell) -118085.8628
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 2.109 0.704 0.028 0.226 0.255 0.212 0.086 0.073 0.092
0.102 0.064 0.083 0.083 0.100
134 2.137 0.731 0.026 0.223 0.270 0.214 0.086 0.063 0.093
0.101 0.065 0.086 0.081 0.099
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.703 1.816 -0.014 1.726 1.643 1.757 -0.095 -0.075 -0.081
0.004 0.007 0.003 0.004 0.007
2 6.785 1.849 -0.032 1.664 1.934 1.644 -0.083 -0.148 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.766 1.847 -0.029 1.659 1.933 1.626 -0.074 -0.145 -0.079
0.006 0.006 0.004 0.006 0.007
4 6.718 1.827 -0.022 1.783 1.629 1.733 -0.090 -0.070 -0.098
0.006 0.005 0.003 0.006 0.005
5 6.766 1.847 -0.029 1.659 1.933 1.626 -0.074 -0.145 -0.079
0.006 0.006 0.004 0.006 0.007
6 6.704 1.824 -0.018 1.779 1.622 1.723 -0.087 -0.069 -0.094
0.006 0.005 0.003 0.006 0.005
7 6.791 1.847 -0.032 1.648 1.942 1.666 -0.073 -0.152 -0.083
0.006 0.006 0.004 0.006 0.006
8 6.772 1.847 -0.030 1.641 1.942 1.643 -0.081 -0.146 -0.071
0.006 0.006 0.004 0.006 0.006
9 6.710 1.820 -0.018 1.729 1.644 1.763 -0.098 -0.074 -0.083
0.004 0.007 0.004 0.004 0.008
10 6.785 1.849 -0.032 1.664 1.934 1.643 -0.083 -0.148 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.763 1.848 -0.029 1.643 1.937 1.634 -0.071 -0.144 -0.081
0.006 0.006 0.004 0.006 0.007
12 6.699 1.801 -0.011 1.800 1.643 1.673 -0.088 -0.071 -0.070
0.005 0.005 0.002 0.005 0.004
25 6.795 1.859 -0.041 1.769 1.746 1.732 -0.105 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.859 -0.041 1.769 1.746 1.733 -0.105 -0.105 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.806 1.858 -0.042 1.746 1.756 1.763 -0.099 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.790 1.858 -0.040 1.783 1.725 1.733 -0.107 -0.101 -0.093
0.006 0.007 0.006 0.007 0.006
30 6.809 1.861 -0.045 1.744 1.744 1.781 -0.098 -0.105 -0.108
0.006 0.007 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.741 1.784 1.745 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.821 1.878 -0.053 1.809 1.666 1.788 -0.116 -0.079 -0.112
0.008 0.010 0.007 0.009 0.008
33 6.810 1.859 -0.043 1.742 1.784 1.745 -0.099 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.819 1.873 -0.051 1.807 1.673 1.786 -0.115 -0.083 -0.111
0.007 0.009 0.007 0.009 0.007
35 6.813 1.859 -0.043 1.745 1.786 1.744 -0.100 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.785 1.859 -0.040 1.781 1.697 1.757 -0.104 -0.096 -0.102
0.006 0.008 0.006 0.006 0.006
49 6.820 1.854 -0.042 1.766 1.751 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.769 1.759 1.762 -0.106 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.840 1.855 -0.045 1.780 1.759 1.776 -0.109 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.841 1.856 -0.046 1.781 1.759 1.776 -0.109 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.756 1.764 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.839 1.856 -0.045 1.779 1.762 1.775 -0.109 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.756 1.763 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.779 1.760 1.775 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.757 1.761 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.856 1.856 -0.047 1.785 1.767 1.788 -0.113 -0.104 -0.113
0.007 0.009 0.006 0.009 0.007
73 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
74 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
75 6.832 1.855 -0.044 1.771 1.765 1.769 -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 1.761 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 1.769 -0.107 -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 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.766 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 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 1.730 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 11.200 0.395 0.212 1.971 1.978 1.974 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.241 0.236 0.209
14 11.207 0.391 0.219 1.963 1.982 1.974 1.977 1.972 0.007
0.005 0.008 0.008 0.007 0.205 0.238 0.252
15 11.198 0.394 0.213 1.971 1.978 1.974 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.240 0.236 0.209
16 11.206 0.390 0.219 1.963 1.982 1.974 1.977 1.972 0.007
0.005 0.008 0.008 0.007 0.204 0.239 0.252
17 11.210 0.423 0.200 1.976 1.976 1.975 1.984 1.968 0.008
0.008 0.008 0.004 0.006 0.243 0.236 0.195
18 11.215 0.400 0.232 1.964 1.981 1.973 1.973 1.965 0.007
0.005 0.009 0.009 0.007 0.197 0.240 0.253
19 11.162 0.341 0.234 1.952 1.977 1.972 1.976 1.968 0.009
0.007 0.009 0.007 0.009 0.233 0.236 0.231
20 11.243 0.449 0.283 1.982 1.977 1.938 1.973 1.982 0.004
0.011 0.007 0.009 0.005 0.221 0.201 0.201
21 11.163 0.342 0.234 1.952 1.977 1.972 1.977 1.968 0.009
0.007 0.009 0.007 0.009 0.233 0.236 0.231
22 11.235 0.431 0.289 1.982 1.976 1.941 1.973 1.982 0.005
0.010 0.007 0.009 0.005 0.222 0.202 0.202
23 11.162 0.351 0.227 1.956 1.979 1.973 1.976 1.968 0.009
0.007 0.009 0.007 0.009 0.230 0.233 0.228
24 11.253 0.483 0.180 1.981 1.980 1.974 1.980 1.970 0.006
0.007 0.009 0.006 0.006 0.220 0.237 0.214
37 11.210 0.405 0.202 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.239
38 11.190 0.372 0.216 1.976 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
39 11.174 0.310 0.260 1.978 1.979 1.971 1.978 1.975 0.004
0.004 0.006 0.005 0.006 0.222 0.236 0.241
40 11.194 0.374 0.218 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.225
41 11.174 0.305 0.264 1.978 1.979 1.971 1.978 1.974 0.004
0.003 0.006 0.006 0.006 0.221 0.237 0.241
42 11.194 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.225
43 11.198 0.381 0.213 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
44 11.176 0.300 0.266 1.977 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.241 0.228
45 11.204 0.383 0.214 1.974 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.226 0.241
46 11.133 0.251 0.289 1.975 1.977 1.968 1.981 1.976 0.005
0.005 0.005 0.004 0.005 0.230 0.239 0.223
47 11.196 0.380 0.213 1.974 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.237
48 11.176 0.305 0.261 1.977 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.239 0.228
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 0.230 0.228 0.232
62 11.176 0.322 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.236 0.231
63 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 0.230 0.229 0.232
64 11.147 0.304 0.250 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.223 0.229
65 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 0.230 0.229 0.232
66 11.150 0.306 0.249 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.178 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.228
68 11.179 0.339 0.234 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.233 0.232
69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.227
70 11.175 0.341 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
71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.227
72 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 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 0.231 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 = 1128.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0397
* Maximum dynamic memory allocated = 344 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.47720514 0.44271776 0.38335056 2 1 O
0.48540792 0.91732899 0.37665373 2 2 O
0.98614486 0.17135442 0.37628699 2 3 O
1.02110939 0.65846503 0.38421113 2 4 O
0.64924495 0.17142185 0.37631616 2 5 O
0.61122113 0.65769137 0.38396530 2 6 O
0.81764302 0.42664973 0.37848883 2 7 O
0.81762582 0.91363651 0.37563767 2 8 O
0.15693227 0.44238492 0.38361235 2 9 O
0.15006276 0.91719398 0.37670849 2 10 O
0.31761304 0.17391735 0.37646661 2 11 O
0.31579868 0.65438656 0.39286015 2 12 O
0.65275739 0.33800112 0.36823205 3 13 Zn
0.64996158 0.83774211 0.36667811 3 14 Zn
0.98241485 0.33786206 0.36813193 3 15 Zn
0.98546228 0.83794832 0.36663038 3 16 Zn
0.31788795 0.33900978 0.36883089 3 17 Zn
0.31773099 0.84700754 0.36650694 3 18 Zn
0.48333338 0.08736967 0.36605040 3 19 Zn
0.50203789 0.57817533 0.35407568 3 20 Zn
0.15211244 0.08722003 0.36607120 3 21 Zn
0.13637594 0.57829319 0.35377647 3 22 Zn
0.81763898 0.08722620 0.36611187 3 23 Zn
0.81758275 0.58792594 0.36806080 3 24 Zn
0.64964592 0.33453974 0.32458010 2 25 O
0.64999344 0.82534731 0.32360041 2 26 O
0.98595566 0.33472818 0.32452928 2 27 O
0.98533780 0.82541118 0.32360432 2 28 O
0.31751872 0.33588187 0.32562544 2 29 O
0.31782810 0.82676355 0.32437549 2 30 O
0.48365979 0.08047772 0.32211205 2 31 O
0.48435058 0.57939755 0.31504712 2 32 O
0.15184452 0.08038449 0.32215769 2 33 O
0.15133896 0.57978503 0.31619218 2 34 O
0.81759191 0.08098137 0.32217279 2 35 O
0.81762019 0.58413060 0.32538664 2 36 O
0.81779998 0.41212534 0.30977024 3 37 Zn
0.81781903 0.91336890 0.30980230 3 38 Zn
0.15175289 0.40021389 0.30748194 3 39 Zn
0.15041155 0.91331859 0.30958487 3 40 Zn
0.48345300 0.39961716 0.30743205 3 41 Zn
0.48488123 0.91336263 0.30958819 3 42 Zn
0.65109884 0.16374150 0.30917174 3 43 Zn
0.66339729 0.66940213 0.30645715 3 44 Zn
0.31766495 0.16367900 0.30917238 3 45 Zn
0.31747587 0.67372078 0.30572625 3 46 Zn
0.98436268 0.16388215 0.30928933 3 47 Zn
0.97343620 0.66835344 0.30677590 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
0.15631555 0.58330918 0.40243326 1 133 Al
0.47745569 0.58359710 0.40151970 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.1841 D
Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.6183 -118086.1077 -118086.1451 0.1815 -4.1080
Dipole moment in unit cell = -0.0000 0.0000 12.7563 D
Electric field for dipole correction = 0.000000 -0.000000 -0.003526 Ry/Bohr/e
siesta: 2 -118117.9151 -118083.8999 -118083.9008 1.1106 -2.9668
Dipole moment in unit cell = 0.0000 -0.0000 -5.3634 D
Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 3 -118086.3630 -118086.1095 -118086.2426 0.1451 -4.1517
Dipole moment in unit cell = 0.0000 -0.0000 -3.2307 D
Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e
siesta: 4 -118086.4378 -118086.0391 -118086.0484 0.5205 -4.1989
Dipole moment in unit cell = 0.0000 -0.0000 -3.7099 D
Electric field for dipole correction = -0.000000 0.000000 0.001025 Ry/Bohr/e
siesta: 5 -118086.1969 -118086.0661 -118086.1370 0.2604 -4.2333
Dipole moment in unit cell = 0.0000 -0.0000 -4.1184 D
Electric field for dipole correction = -0.000000 0.000000 0.001138 Ry/Bohr/e
siesta: 6 -118086.1724 -118086.0853 -118086.1612 0.0843 -4.2026
Dipole moment in unit cell = 0.0000 -0.0000 -4.0267 D
Electric field for dipole correction = -0.000000 0.000000 0.001113 Ry/Bohr/e
siesta: 7 -118086.1689 -118086.0842 -118086.1200 0.0961 -4.2150
Dipole moment in unit cell = 0.0000 -0.0000 -2.9737 D
Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e
siesta: 8 -118086.1202 -118086.0921 -118086.1301 0.1170 -4.3716
Dipole moment in unit cell = 0.0000 -0.0000 -2.9785 D
Electric field for dipole correction = -0.000000 0.000000 0.000823 Ry/Bohr/e
siesta: 9 -118086.1581 -118086.1206 -118086.1769 0.0693 -4.4430
Dipole moment in unit cell = 0.0000 -0.0000 -2.7461 D
Electric field for dipole correction = -0.000000 0.000000 0.000759 Ry/Bohr/e
siesta: 10 -118086.1818 -118086.1259 -118086.1449 0.0857 -4.4947
Dipole moment in unit cell = 0.0000 -0.0000 -2.7657 D
Electric field for dipole correction = -0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 11 -118086.1799 -118086.1247 -118086.1426 0.0833 -4.4921
Dipole moment in unit cell = 0.0000 -0.0000 -2.8665 D
Electric field for dipole correction = -0.000000 0.000000 0.000792 Ry/Bohr/e
siesta: 12 -118086.1694 -118086.0615 -118086.0790 0.0625 -4.4133
Dipole moment in unit cell = 0.0000 -0.0000 -2.8509 D
Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e
siesta: 13 -118086.1677 -118086.0605 -118086.0840 0.0616 -4.4149
Dipole moment in unit cell = 0.0000 -0.0000 -3.3547 D
Electric field for dipole correction = -0.000000 0.000000 0.000927 Ry/Bohr/e
siesta: 14 -118086.1420 -118086.0258 -118086.0496 0.0690 -4.3361
Dipole moment in unit cell = 0.0000 -0.0000 -3.1821 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 15 -118086.1386 -118086.0195 -118086.0397 0.0710 -4.3583
Dipole moment in unit cell = 0.0000 -0.0000 -3.0787 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 16 -118086.1429 -118086.0252 -118086.0470 0.0691 -4.3818
Dipole moment in unit cell = 0.0000 -0.0000 -3.0556 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: 17 -118086.1398 -118086.0352 -118086.0553 0.0658 -4.3907
Dipole moment in unit cell = 0.0000 -0.0000 -3.0114 D
Electric field for dipole correction = -0.000000 0.000000 0.000832 Ry/Bohr/e
siesta: 18 -118086.1381 -118086.0363 -118086.0560 0.0688 -4.3947
Dipole moment in unit cell = 0.0000 -0.0000 -2.8569 D
Electric field for dipole correction = -0.000000 0.000000 0.000790 Ry/Bohr/e
siesta: 19 -118086.1225 -118086.0670 -118086.0881 0.0469 -4.4160
Dipole moment in unit cell = 0.0000 -0.0000 -2.9180 D
Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 20 -118086.1206 -118086.0913 -118086.1166 0.0346 -4.4083
Dipole moment in unit cell = 0.0000 -0.0000 -2.9252 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 21 -118086.1214 -118086.0927 -118086.1192 0.0341 -4.4075
Dipole moment in unit cell = 0.0000 -0.0000 -2.9344 D
Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 22 -118086.1127 -118086.1169 -118086.1433 0.0159 -4.3985
Dipole moment in unit cell = 0.0000 -0.0000 -2.9286 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 23 -118086.1126 -118086.1161 -118086.1466 0.0150 -4.3992
Dipole moment in unit cell = 0.0000 -0.0000 -2.9292 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 24 -118086.1115 -118086.1238 -118086.1544 0.0135 -4.3994
Dipole moment in unit cell = 0.0000 -0.0000 -2.9524 D
Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e
siesta: 25 -118086.1105 -118086.1165 -118086.1478 0.0029 -4.3925
Dipole moment in unit cell = 0.0000 -0.0000 -2.9476 D
Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e
siesta: 26 -118086.1107 -118086.1168 -118086.1485 0.0028 -4.3937
Dipole moment in unit cell = 0.0000 -0.0000 -2.9306 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 27 -118086.1085 -118086.1204 -118086.1520 0.0087 -4.3952
Dipole moment in unit cell = 0.0000 -0.0000 -2.9519 D
Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e
siesta: 28 -118086.1109 -118086.1139 -118086.1477 0.0031 -4.3943
Dipole moment in unit cell = 0.0000 -0.0000 -2.9322 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 29 -118086.1095 -118086.1169 -118086.1481 0.0047 -4.3964
Dipole moment in unit cell = 0.0000 -0.0000 -2.9325 D
Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 30 -118086.1101 -118086.1153 -118086.1479 0.0018 -4.3969
Dipole moment in unit cell = 0.0000 -0.0000 -2.9291 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 31 -118086.1106 -118086.1127 -118086.1447 0.0020 -4.3978
Dipole moment in unit cell = 0.0000 -0.0000 -2.9220 D
Electric field for dipole correction = -0.000000 0.000000 0.000808 Ry/Bohr/e
siesta: 32 -118086.1102 -118086.1134 -118086.1450 0.0008 -4.3986
Dipole moment in unit cell = 0.0000 -0.0000 -2.9252 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 33 -118086.1095 -118086.1149 -118086.1470 0.0045 -4.3981
Dipole moment in unit cell = 0.0000 -0.0000 -2.9313 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 34 -118086.1101 -118086.1124 -118086.1451 0.0007 -4.3975
Dipole moment in unit cell = 0.0000 -0.0000 -2.9314 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 35 -118086.1101 -118086.1124 -118086.1444 0.0008 -4.3975
Dipole moment in unit cell = 0.0000 -0.0000 -2.9305 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 36 -118086.1101 -118086.1122 -118086.1442 0.0007 -4.3976
Dipole moment in unit cell = 0.0000 -0.0000 -2.9281 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 37 -118086.1101 -118086.1122 -118086.1442 0.0008 -4.3980
Dipole moment in unit cell = 0.0000 -0.0000 -2.9275 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 38 -118086.1101 -118086.1121 -118086.1441 0.0006 -4.3981
Dipole moment in unit cell = 0.0000 -0.0000 -2.9277 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 39 -118086.1102 -118086.1109 -118086.1429 0.0004 -4.3981
Dipole moment in unit cell = 0.0000 -0.0000 -2.9273 D
Electric field for dipole correction = -0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: E_KS(eV) = -118086.1111
siesta: Atomic forces (eV/Ang):
1 0.097061 0.311758 0.038355
2 -0.038715 0.152890 0.160282
3 -0.063363 0.047407 0.027248
4 -0.277589 -0.052208 -0.180211
5 0.048090 0.062010 0.038900
6 0.752342 0.319684 -0.114138
7 -0.042318 -0.021871 0.271718
8 -0.006764 0.083568 0.206567
9 -0.073237 0.444680 0.033653
10 0.051549 0.182332 0.154293
11 0.018135 -0.082461 0.100626
12 0.215487 -0.091198 0.756461
13 0.165206 -0.331551 -0.087175
14 -0.025421 0.141436 0.011981
15 -0.103764 -0.257891 -0.037768
16 0.030894 0.037300 0.042065
17 -0.104434 -0.411156 0.036948
18 -0.016680 -0.008579 0.077494
19 0.097299 -0.126385 0.026882
20 0.483751 -0.228943 -2.317222
21 -0.108482 -0.111832 0.031830
22 -0.476180 -0.170269 -0.207453
23 0.004304 -0.124105 0.068807
24 0.126687 0.212263 -0.058873
25 0.021150 0.029729 0.103121
26 0.021115 0.138122 0.213794
27 -0.039579 0.026089 0.118391
28 -0.008259 0.100080 0.181200
29 0.000563 -0.014076 0.192083
30 -0.023182 0.029797 0.031562
31 0.047802 0.089680 0.094251
32 0.249535 -0.023351 0.958691
33 -0.054405 0.085730 0.087426
34 -0.081334 -0.066154 -0.426914
35 0.011248 0.002702 0.096219
36 -0.007881 -0.015799 0.404233
37 -0.033608 0.121547 -0.026355
38 -0.015314 -0.036348 0.031004
39 -0.003873 0.264695 0.024140
40 0.042067 -0.083357 -0.016630
41 0.062812 0.270983 0.085025
42 -0.022617 -0.088037 -0.017209
43 0.002131 0.037172 0.040055
44 -0.329477 0.025050 0.105469
45 0.002019 0.031071 0.066384
46 0.052089 -0.127175 0.171642
47 -0.008341 0.006932 0.014526
48 0.134063 0.114562 0.056990
49 0.004060 0.173251 0.682959
50 -0.002273 -0.202210 0.428913
51 0.046218 -0.052028 -0.274181
52 0.026231 -0.180914 0.385545
53 -0.050140 -0.103390 -0.362865
54 -0.022928 -0.186925 0.381745
55 -0.029829 0.157603 0.556607
56 0.162195 -0.017885 -0.140007
57 0.026180 0.156767 0.497039
58 -0.134459 -0.056878 -0.085687
59 -0.002870 0.219590 0.630128
60 -0.033460 0.062479 -0.810009
61 -0.011779 0.063972 0.089671
62 -0.010128 -0.106202 -0.331706
63 0.038767 0.055118 0.061775
64 0.001008 -0.041103 -0.035570
65 -0.018439 0.049773 0.067614
66 0.019734 -0.030902 -0.076381
67 0.009890 -0.196417 -0.394138
68 -0.001890 0.184268 -0.297012
69 -0.052186 -0.223162 -0.253010
70 -0.005856 0.202367 -0.226455
71 0.045536 -0.212528 -0.257827
72 0.009232 0.207026 -0.240748
73 0.001697 -0.005822 -0.028018
74 0.000264 0.010796 0.086353
75 -0.004650 -0.003746 -0.012262
76 0.005746 0.009693 0.128119
77 0.007437 -0.004111 -0.016744
78 -0.000630 0.005376 0.119155
79 -0.002272 0.050399 0.070105
80 0.000513 -0.039373 0.060750
81 0.001722 0.051125 0.066328
82 0.005004 -0.045094 0.070254
83 0.003195 0.050559 0.067862
84 -0.004095 -0.046170 0.075236
85 -0.002959 0.007494 0.084961
86 -0.008526 0.069437 0.017363
87 -0.001767 0.012946 0.083587
88 -0.003213 0.076676 0.023645
89 0.002594 0.006998 0.092416
90 0.008732 0.069215 0.023750
91 -0.001796 -0.050633 -0.153437
92 0.001975 0.004954 -0.128834
93 -0.000576 -0.042759 -0.151831
94 0.000378 0.007907 -0.125765
95 0.001457 -0.053396 -0.159336
96 -0.002881 0.009858 -0.125735
97 0.000188 0.029733 0.159498
98 0.000916 0.012222 0.184819
99 0.000681 0.030260 0.159637
100 0.002080 0.014570 0.182440
101 -0.000351 0.028882 0.158950
102 -0.001298 0.013862 0.182655
103 0.002323 -0.011546 0.032770
104 0.002286 -0.027989 0.021622
105 -0.002035 -0.010353 0.034424
106 -0.000708 -0.026965 0.018944
107 0.000104 -0.009299 0.035716
108 -0.000407 -0.026230 0.022823
109 0.000225 -0.167625 -0.167033
110 0.001289 -0.167862 -0.184057
111 -0.000116 -0.166569 -0.167377
112 -0.001244 -0.167198 -0.183700
113 -0.001168 -0.165778 -0.167477
114 -0.000970 -0.169028 -0.181945
115 -0.001501 0.058578 -0.206741
116 -0.001288 0.079133 -0.205778
117 0.000638 0.058137 -0.205283
118 -0.000686 0.077387 -0.206565
119 0.000556 0.055451 -0.207694
120 0.000117 0.079638 -0.205399
121 -0.000260 0.070058 -0.343017
122 -0.000539 0.062897 -0.337005
123 0.000059 0.070482 -0.337648
124 0.000305 0.064071 -0.333796
125 0.000099 0.069425 -0.350871
126 0.000476 0.061604 -0.348304
127 -0.000017 -0.029301 -0.205202
128 -0.000082 -0.030882 -0.207205
129 0.000044 -0.030282 -0.210157
130 -0.000041 -0.031339 -0.209394
131 -0.000011 -0.028177 -0.196895
132 0.000058 -0.029251 -0.195597
133 -0.112127 -0.247243 -0.004911
134 -0.520250 -0.260157 0.801101
----------------------------------------
Tot 0.160090 0.103837 -1.738959
----------------------------------------
Max 2.317222
Res 0.209243 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.317222 constrained
Stress-tensor-Voigt (kbar): -19.06 -16.71 -12.93 -0.20 -0.34 0.14
(Free)E + p*V (eV/cell) -118032.4376
Target enthalpy (eV/cell) -118086.1431
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 2.122 0.709 0.027 0.222 0.246 0.215 0.089 0.080 0.095
0.104 0.068 0.081 0.085 0.100
134 2.089 0.678 0.029 0.221 0.228 0.214 0.090 0.087 0.098
0.106 0.069 0.078 0.086 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.724 1.823 -0.021 1.721 1.662 1.768 -0.098 -0.075 -0.085
0.005 0.007 0.004 0.004 0.009
2 6.790 1.848 -0.032 1.663 1.937 1.649 -0.085 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.770 1.847 -0.030 1.652 1.935 1.638 -0.074 -0.146 -0.080
0.006 0.006 0.004 0.006 0.007
4 6.713 1.828 -0.021 1.775 1.639 1.715 -0.089 -0.069 -0.093
0.007 0.005 0.004 0.006 0.005
5 6.770 1.847 -0.030 1.652 1.936 1.638 -0.074 -0.146 -0.080
0.006 0.006 0.004 0.006 0.007
6 6.734 1.835 -0.027 1.783 1.643 1.731 -0.092 -0.069 -0.099
0.007 0.006 0.004 0.006 0.006
7 6.794 1.846 -0.032 1.650 1.946 1.668 -0.073 -0.154 -0.084
0.006 0.006 0.004 0.006 0.006
8 6.780 1.845 -0.030 1.647 1.944 1.645 -0.083 -0.147 -0.069
0.007 0.006 0.004 0.006 0.006
9 6.715 1.821 -0.019 1.716 1.657 1.765 -0.095 -0.075 -0.084
0.005 0.007 0.004 0.004 0.008
10 6.790 1.848 -0.032 1.662 1.936 1.649 -0.084 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.775 1.846 -0.030 1.639 1.939 1.653 -0.071 -0.146 -0.083
0.006 0.006 0.004 0.006 0.007
12 6.680 1.790 -0.003 1.784 1.644 1.651 -0.084 -0.061 -0.063
0.006 0.005 0.002 0.004 0.004
25 6.796 1.859 -0.041 1.773 1.744 1.731 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.042 1.744 1.756 1.765 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.798 1.859 -0.041 1.773 1.746 1.732 -0.106 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.806 1.859 -0.042 1.744 1.757 1.765 -0.098 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.792 1.858 -0.041 1.789 1.723 1.732 -0.108 -0.101 -0.093
0.006 0.007 0.006 0.007 0.006
30 6.805 1.861 -0.044 1.744 1.742 1.778 -0.098 -0.104 -0.107
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.741 1.788 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
32 6.796 1.875 -0.048 1.799 1.654 1.777 -0.111 -0.081 -0.107
0.007 0.009 0.007 0.008 0.007
33 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
34 6.814 1.874 -0.050 1.808 1.662 1.785 -0.115 -0.078 -0.110
0.007 0.009 0.007 0.008 0.007
35 6.814 1.859 -0.044 1.743 1.789 1.745 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.783 1.860 -0.040 1.780 1.691 1.761 -0.104 -0.095 -0.102
0.006 0.008 0.006 0.006 0.006
49 6.818 1.854 -0.041 1.765 1.749 1.769 -0.103 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.820 1.854 -0.042 1.768 1.758 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.838 1.855 -0.045 1.780 1.757 1.775 -0.109 -0.102 -0.109
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 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.838 1.856 -0.045 1.780 1.758 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.855 -0.041 1.755 1.763 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.837 1.856 -0.045 1.779 1.759 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.755 1.762 1.763 -0.102 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.836 1.856 -0.045 1.779 1.757 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.815 1.855 -0.041 1.754 1.759 1.766 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.851 1.855 -0.046 1.782 1.767 1.784 -0.111 -0.105 -0.112
0.007 0.009 0.006 0.009 0.007
73 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
74 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
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 1.774 1.761 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 1.769 -0.107 -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 -0.041 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 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.766 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 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 11.202 0.396 0.213 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.242 0.237 0.207
14 11.196 0.373 0.229 1.964 1.982 1.974 1.977 1.969 0.007
0.005 0.008 0.008 0.007 0.201 0.240 0.253
15 11.200 0.395 0.213 1.972 1.978 1.974 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.241 0.237 0.208
16 11.196 0.373 0.228 1.964 1.982 1.974 1.977 1.969 0.007
0.005 0.008 0.008 0.007 0.203 0.240 0.252
17 11.188 0.394 0.212 1.976 1.976 1.974 1.983 1.967 0.008
0.008 0.008 0.004 0.006 0.241 0.237 0.194
18 11.216 0.398 0.236 1.965 1.981 1.974 1.974 1.962 0.007
0.005 0.009 0.009 0.006 0.195 0.242 0.253
19 11.169 0.347 0.230 1.957 1.978 1.973 1.977 1.968 0.008
0.006 0.009 0.007 0.009 0.232 0.236 0.232
20 11.247 0.422 0.307 1.980 1.976 1.944 1.970 1.981 0.005
0.010 0.007 0.009 0.006 0.218 0.214 0.199
21 11.169 0.347 0.231 1.956 1.978 1.973 1.977 1.968 0.008
0.007 0.009 0.007 0.009 0.232 0.236 0.232
22 11.228 0.417 0.305 1.981 1.976 1.939 1.972 1.981 0.005
0.010 0.006 0.009 0.005 0.219 0.202 0.201
23 11.167 0.357 0.223 1.959 1.980 1.973 1.977 1.968 0.009
0.006 0.009 0.007 0.009 0.229 0.232 0.229
24 11.241 0.460 0.189 1.981 1.980 1.974 1.979 1.970 0.006
0.007 0.009 0.006 0.006 0.222 0.239 0.214
37 11.209 0.407 0.201 1.976 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.222 0.227 0.238
38 11.197 0.377 0.215 1.976 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.238 0.227 0.226
39 11.177 0.315 0.259 1.978 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.236 0.240
40 11.193 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.178 0.315 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.224 0.236 0.239
42 11.192 0.373 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
43 11.200 0.384 0.212 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.238
44 11.185 0.312 0.261 1.977 1.978 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.240 0.230
45 11.209 0.386 0.213 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.227 0.242
46 11.142 0.273 0.274 1.975 1.978 1.969 1.981 1.976 0.005
0.005 0.005 0.004 0.005 0.230 0.237 0.223
47 11.199 0.382 0.212 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.237
48 11.184 0.312 0.261 1.977 1.978 1.971 1.979 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.240 0.229
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 0.230 0.228 0.232
62 11.178 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 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 0.230 0.229 0.232
64 11.146 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.229
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 0.232
66 11.149 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.180 0.338 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.228
68 11.179 0.340 0.233 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 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.226
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.227
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 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 0.231 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 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 = 1128.000
* Maximum dynamic memory allocated = 349 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.47739948 0.44312773 0.38347719 2 1 O
0.48539825 0.91746178 0.37661866 2 2 O
0.98622631 0.17141850 0.37627014 2 3 O
1.02185684 0.65810519 0.38431503 2 4 O
0.64915724 0.17148626 0.37630056 2 5 O
0.61085607 0.65751696 0.38409660 2 6 O
0.81765544 0.42637785 0.37842663 2 7 O
0.81763341 0.91411213 0.37560727 2 8 O
0.15674455 0.44290058 0.38367988 2 9 O
0.15009110 0.91730695 0.37667524 2 10 O
0.31762662 0.17381412 0.37646564 2 11 O
0.31558594 0.65375628 0.39262010 2 12 O
0.65267541 0.33784351 0.36820770 3 13 Zn
0.65000519 0.83752356 0.36659905 3 14 Zn
0.98252164 0.33772198 0.36811608 3 15 Zn
0.98541626 0.83772537 0.36655798 3 16 Zn
0.31788170 0.33893972 0.36874427 3 17 Zn
0.31773967 0.84680606 0.36643485 3 18 Zn
0.48346560 0.08718430 0.36602467 3 19 Zn
0.50131193 0.57850030 0.35378300 3 20 Zn
0.15197484 0.08703226 0.36604634 3 21 Zn
0.13709807 0.57854043 0.35381767 3 22 Zn
0.81763832 0.08731846 0.36607725 3 23 Zn
0.81756760 0.58760428 0.36791790 3 24 Zn
0.64953477 0.33441131 0.32455096 2 25 O
0.65004578 0.82539905 0.32353139 2 26 O
0.98605067 0.33458513 0.32450264 2 27 O
0.98530379 0.82545785 0.32353941 2 28 O
0.31751414 0.33571304 0.32549144 2 29 O
0.31780717 0.82646791 0.32434173 2 30 O
0.48367740 0.08048220 0.32211655 2 31 O
0.48438264 0.57942495 0.31501139 2 32 O
0.15182829 0.08039089 0.32216110 2 33 O
0.15137951 0.57981651 0.31611184 2 34 O
0.81759703 0.08100532 0.32216684 2 35 O
0.81763600 0.58404633 0.32521651 2 36 O
0.81777176 0.41212796 0.30973916 3 37 Zn
0.81779403 0.91333264 0.30976087 3 38 Zn
0.15163997 0.40073109 0.30746257 3 39 Zn
0.15052674 0.91325340 0.30957246 3 40 Zn
0.48360210 0.39995889 0.30741118 3 41 Zn
0.48479044 0.91327782 0.30957483 3 42 Zn
0.65107870 0.16372610 0.30913835 3 43 Zn
0.66278499 0.66905150 0.30645695 3 44 Zn
0.31766015 0.16360971 0.30908405 3 45 Zn
0.31743816 0.67381411 0.30565295 3 46 Zn
0.98437940 0.16384859 0.30925190 3 47 Zn
0.97401469 0.66808279 0.30675561 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
0.15670291 0.58356350 0.40262530 1 133 Al
0.47694068 0.58371165 0.40188339 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -2.3442 D
Electric field for dipole correction = -0.000000 0.000000 0.000648 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.1314 -118086.0848 -118086.1167 0.1331 -4.4790
Dipole moment in unit cell = 0.0000 -0.0000 -17.0088 D
Electric field for dipole correction = -0.000000 0.000000 0.004701 Ry/Bohr/e
siesta: 2 -118093.2150 -118084.5108 -118084.5811 0.7580 -3.7755
Dipole moment in unit cell = 0.0000 -0.0000 -4.1107 D
Electric field for dipole correction = -0.000000 0.000000 0.001136 Ry/Bohr/e
siesta: 3 -118086.2786 -118086.0493 -118086.1074 0.1336 -4.3548
Dipole moment in unit cell = 0.0000 -0.0000 -3.2061 D
Electric field for dipole correction = -0.000000 0.000000 0.000886 Ry/Bohr/e
siesta: 4 -118086.1514 -118086.0738 -118086.0800 0.0627 -4.4080
Dipole moment in unit cell = 0.0000 -0.0000 -2.8461 D
Electric field for dipole correction = -0.000000 0.000000 0.000787 Ry/Bohr/e
siesta: 5 -118086.1244 -118086.0805 -118086.0993 0.0210 -4.4303
Dipole moment in unit cell = 0.0000 -0.0000 -2.8906 D
Electric field for dipole correction = -0.000000 0.000000 0.000799 Ry/Bohr/e
siesta: 6 -118086.1257 -118086.0804 -118086.1143 0.0207 -4.4256
Dipole moment in unit cell = 0.0000 -0.0000 -3.0761 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 7 -118086.1187 -118086.0932 -118086.1254 0.0249 -4.3870
Dipole moment in unit cell = 0.0000 -0.0000 -3.0962 D
Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e
siesta: 8 -118086.1191 -118086.0932 -118086.1324 0.0219 -4.3851
Dipole moment in unit cell = 0.0000 -0.0000 -3.1646 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 9 -118086.1210 -118086.1016 -118086.1396 0.0102 -4.3796
Dipole moment in unit cell = 0.0000 -0.0000 -3.0038 D
Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e
siesta: 10 -118086.1218 -118086.1144 -118086.1489 0.0085 -4.4082
Dipole moment in unit cell = 0.0000 -0.0000 -2.9672 D
Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e
siesta: 11 -118086.1225 -118086.1154 -118086.1494 0.0053 -4.4147
Dipole moment in unit cell = 0.0000 -0.0000 -2.9989 D
Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e
siesta: 12 -118086.1226 -118086.1193 -118086.1527 0.0027 -4.4085
Dipole moment in unit cell = 0.0000 -0.0000 -3.0004 D
Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e
siesta: 13 -118086.1228 -118086.1193 -118086.1519 0.0029 -4.4086
Dipole moment in unit cell = 0.0000 -0.0000 -3.0020 D
Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e
siesta: 14 -118086.1220 -118086.1205 -118086.1529 0.0018 -4.4076
Dipole moment in unit cell = 0.0000 -0.0000 -2.9982 D
Electric field for dipole correction = -0.000000 0.000000 0.000829 Ry/Bohr/e
siesta: 15 -118086.1214 -118086.1208 -118086.1537 0.0019 -4.4072
Dipole moment in unit cell = 0.0000 -0.0000 -3.0045 D
Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e
siesta: 16 -118086.1218 -118086.1211 -118086.1546 0.0005 -4.4066
Dipole moment in unit cell = 0.0000 -0.0000 -3.0027 D
Electric field for dipole correction = -0.000000 0.000000 0.000830 Ry/Bohr/e
siesta: E_KS(eV) = -118086.1212
siesta: Atomic forces (eV/Ang):
1 0.060415 0.290541 -0.030423
2 -0.031091 0.110175 0.146977
3 -0.069580 0.016249 0.034489
4 -0.366726 0.043213 -0.249442
5 0.057195 0.027750 0.043568
6 0.699268 0.296630 -0.214869
7 -0.036198 -0.005826 0.261899
8 -0.006374 0.013955 0.189214
9 -0.043603 0.365534 0.004164
10 0.038066 0.138750 0.141252
11 0.013413 -0.077811 0.084160
12 0.251231 0.010524 0.748666
13 0.137808 -0.241466 -0.067086
14 -0.024846 0.166409 0.015725
15 -0.093117 -0.184190 -0.030425
16 0.025115 0.077149 0.044369
17 -0.083637 -0.344516 0.051329
18 -0.017032 0.026329 0.087151
19 0.061292 -0.071639 0.033639
20 0.486664 -0.273169 -1.696095
21 -0.070095 -0.058324 0.036582
22 -0.401488 -0.207554 -0.191551
23 0.004292 -0.121067 0.074171
24 0.107100 0.238293 0.003401
25 0.032242 0.041050 0.095145
26 0.012405 0.105819 0.221932
27 -0.046707 0.038911 0.106076
28 -0.004557 0.075927 0.192855
29 0.002444 0.007616 0.214751
30 -0.016523 0.057815 0.043265
31 0.038466 0.074389 0.077908
32 0.187523 -0.015548 0.776957
33 -0.044393 0.070659 0.072734
34 -0.062710 -0.057733 -0.311087
35 0.008614 -0.002804 0.084783
36 -0.009168 -0.003116 0.432105
37 -0.024296 0.091265 -0.010250
38 -0.010000 -0.019491 0.040222
39 0.004210 0.217795 0.056066
40 0.024936 -0.060122 -0.008702
41 0.039814 0.227970 0.105142
42 -0.010095 -0.061135 -0.007186
43 0.004794 0.032528 0.054371
44 -0.224494 0.087977 0.090809
45 0.000196 0.030482 0.105033
46 0.051985 -0.149080 0.191967
47 -0.008470 0.008989 0.034950
48 0.031936 0.136685 0.061624
49 0.002767 0.170690 0.666870
50 -0.002562 -0.198609 0.412843
51 0.046488 -0.047129 -0.303590
52 0.030924 -0.181426 0.381972
53 -0.049585 -0.095856 -0.383665
54 -0.027347 -0.187623 0.378382
55 -0.030909 0.156050 0.546116
56 0.154568 -0.018350 -0.151229
57 0.026696 0.154198 0.484448
58 -0.129102 -0.055347 -0.109941
59 -0.002243 0.214819 0.608389
60 -0.029744 0.062140 -0.854012
61 -0.011343 0.063595 0.088594
62 -0.009435 -0.103673 -0.326934
63 0.040792 0.055402 0.058937
64 0.006259 -0.043162 -0.047108
65 -0.020906 0.050183 0.064912
66 0.013494 -0.034758 -0.083979
67 0.007729 -0.193863 -0.390852
68 -0.002087 0.188572 -0.304006
69 -0.051691 -0.222058 -0.251717
70 -0.008256 0.198817 -0.225181
71 0.047295 -0.212083 -0.258534
72 0.011968 0.203791 -0.239382
73 0.001575 -0.005828 -0.028005
74 0.000064 0.010922 0.085646
75 -0.005066 -0.004033 -0.011159
76 0.004517 0.010022 0.128497
77 0.007994 -0.004399 -0.015782
78 0.000761 0.006067 0.118993
79 -0.001914 0.049853 0.071060
80 0.000572 -0.039685 0.062728
81 0.001909 0.050750 0.065840
82 0.005482 -0.044512 0.070336
83 0.002648 0.050235 0.067946
84 -0.004658 -0.045773 0.075587
85 -0.003344 0.007907 0.084850
86 -0.008756 0.069136 0.017848
87 -0.001855 0.013083 0.082739
88 -0.003413 0.075928 0.022354
89 0.003073 0.007266 0.092157
90 0.009170 0.068927 0.024041
91 -0.002283 -0.050476 -0.153262
92 0.001328 0.004961 -0.129349
93 -0.000394 -0.042568 -0.151507
94 0.000484 0.008036 -0.125851
95 0.001761 -0.053355 -0.159537
96 -0.002338 0.009847 -0.126321
97 0.000214 0.029641 0.159770
98 0.000937 0.012376 0.184920
99 0.000766 0.030131 0.159631
100 0.002161 0.014629 0.182365
101 -0.000450 0.028785 0.159009
102 -0.001443 0.013908 0.182665
103 0.002284 -0.011587 0.032671
104 0.002269 -0.028004 0.021660
105 -0.002102 -0.010379 0.034505
106 -0.000791 -0.026970 0.019222
107 0.000211 -0.009341 0.035714
108 -0.000257 -0.026236 0.023074
109 0.000308 -0.167534 -0.167144
110 0.001335 -0.167855 -0.184089
111 -0.000227 -0.166486 -0.167472
112 -0.001325 -0.167204 -0.183690
113 -0.001147 -0.165753 -0.167486
114 -0.000937 -0.169071 -0.181919
115 -0.001558 0.058633 -0.206695
116 -0.001368 0.079069 -0.205770
117 0.000719 0.058197 -0.205274
118 -0.000593 0.077333 -0.206590
119 0.000529 0.055552 -0.207777
120 0.000096 0.079569 -0.205516
121 -0.000291 0.070051 -0.342907
122 -0.000550 0.062936 -0.336916
123 0.000053 0.070478 -0.337567
124 0.000298 0.064095 -0.333729
125 0.000114 0.069420 -0.350783
126 0.000486 0.061633 -0.348223
127 -0.000020 -0.029318 -0.205308
128 -0.000081 -0.030892 -0.207311
129 0.000043 -0.030304 -0.210265
130 -0.000042 -0.031357 -0.209502
131 -0.000008 -0.028195 -0.197001
132 0.000058 -0.029263 -0.195703
133 -0.138607 -0.315526 -0.061037
134 -0.393290 -0.288485 0.430978
----------------------------------------
Tot 0.165109 0.286097 -1.825977
----------------------------------------
Max 1.696095
Res 0.185069 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.696095 constrained
Stress-tensor-Voigt (kbar): -18.94 -16.78 -12.75 -0.16 -0.30 0.12
(Free)E + p*V (eV/cell) -118032.6942
Target enthalpy (eV/cell) -118086.1542
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 2.119 0.708 0.027 0.223 0.248 0.215 0.089 0.079 0.095
0.104 0.067 0.082 0.085 0.100
134 2.098 0.687 0.028 0.221 0.236 0.214 0.090 0.083 0.097
0.105 0.068 0.080 0.085 0.102
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.721 1.822 -0.020 1.722 1.659 1.767 -0.097 -0.076 -0.084
0.005 0.007 0.004 0.004 0.009
2 6.789 1.848 -0.032 1.663 1.937 1.649 -0.084 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.769 1.847 -0.030 1.653 1.935 1.636 -0.074 -0.146 -0.080
0.006 0.006 0.004 0.006 0.007
4 6.714 1.828 -0.021 1.776 1.637 1.718 -0.089 -0.069 -0.094
0.007 0.005 0.004 0.006 0.005
5 6.770 1.847 -0.030 1.653 1.935 1.636 -0.074 -0.146 -0.080
0.006 0.006 0.004 0.006 0.007
6 6.729 1.833 -0.026 1.782 1.639 1.730 -0.091 -0.069 -0.098
0.007 0.005 0.004 0.006 0.006
7 6.793 1.846 -0.032 1.649 1.945 1.667 -0.073 -0.154 -0.084
0.006 0.006 0.004 0.006 0.006
8 6.779 1.845 -0.030 1.646 1.943 1.645 -0.083 -0.146 -0.069
0.006 0.006 0.004 0.006 0.006
9 6.715 1.821 -0.018 1.718 1.655 1.765 -0.096 -0.075 -0.084
0.005 0.007 0.004 0.004 0.008
10 6.789 1.848 -0.032 1.663 1.936 1.648 -0.084 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.773 1.846 -0.030 1.640 1.939 1.649 -0.071 -0.146 -0.082
0.006 0.006 0.004 0.006 0.007
12 6.684 1.792 -0.004 1.788 1.644 1.656 -0.085 -0.063 -0.064
0.006 0.005 0.002 0.004 0.004
25 6.796 1.859 -0.041 1.772 1.745 1.731 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.042 1.745 1.756 1.765 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.859 -0.041 1.772 1.746 1.732 -0.106 -0.105 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.806 1.859 -0.042 1.745 1.757 1.764 -0.098 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.792 1.858 -0.040 1.788 1.724 1.732 -0.108 -0.101 -0.093
0.006 0.007 0.006 0.007 0.006
30 6.806 1.861 -0.044 1.744 1.742 1.778 -0.098 -0.105 -0.107
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
32 6.800 1.875 -0.049 1.801 1.656 1.779 -0.112 -0.081 -0.108
0.007 0.009 0.007 0.008 0.007
33 6.812 1.859 -0.043 1.741 1.787 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
34 6.815 1.874 -0.050 1.808 1.664 1.785 -0.115 -0.079 -0.111
0.007 0.009 0.007 0.008 0.007
35 6.814 1.859 -0.044 1.744 1.788 1.744 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.784 1.860 -0.040 1.780 1.692 1.760 -0.104 -0.096 -0.102
0.006 0.008 0.006 0.006 0.006
49 6.818 1.854 -0.041 1.765 1.750 1.769 -0.103 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.821 1.854 -0.042 1.768 1.758 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.838 1.855 -0.045 1.780 1.757 1.776 -0.109 -0.102 -0.109
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 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.838 1.856 -0.045 1.780 1.758 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.770 1.758 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.855 -0.041 1.755 1.763 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.838 1.856 -0.045 1.779 1.759 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.755 1.762 1.763 -0.102 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.836 1.856 -0.045 1.779 1.758 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.816 1.855 -0.041 1.755 1.759 1.766 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.852 1.855 -0.046 1.782 1.767 1.785 -0.112 -0.105 -0.112
0.007 0.009 0.006 0.009 0.007
73 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
74 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
75 6.832 1.855 -0.044 1.771 1.765 1.769 -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 1.761 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 1.769 -0.107 -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 -0.041 1.768 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.766 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 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 11.202 0.396 0.213 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.242 0.237 0.208
14 11.197 0.376 0.227 1.963 1.982 1.974 1.977 1.970 0.007
0.005 0.008 0.008 0.007 0.202 0.240 0.253
15 11.200 0.395 0.213 1.972 1.978 1.974 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.241 0.236 0.208
16 11.197 0.376 0.226 1.964 1.982 1.974 1.977 1.969 0.007
0.005 0.008 0.008 0.007 0.203 0.240 0.252
17 11.192 0.400 0.210 1.976 1.976 1.974 1.984 1.967 0.008
0.008 0.008 0.004 0.006 0.241 0.237 0.194
18 11.216 0.398 0.235 1.965 1.981 1.974 1.974 1.963 0.007
0.005 0.009 0.009 0.006 0.195 0.242 0.253
19 11.168 0.346 0.231 1.956 1.978 1.973 1.977 1.968 0.008
0.007 0.009 0.007 0.009 0.232 0.236 0.231
20 11.245 0.425 0.303 1.980 1.976 1.943 1.971 1.981 0.005
0.010 0.007 0.009 0.005 0.219 0.211 0.199
21 11.168 0.346 0.231 1.956 1.978 1.973 1.977 1.968 0.008
0.007 0.009 0.007 0.009 0.232 0.236 0.232
22 11.229 0.420 0.302 1.981 1.976 1.939 1.972 1.981 0.005
0.010 0.006 0.009 0.005 0.219 0.202 0.201
23 11.166 0.356 0.224 1.958 1.980 1.973 1.977 1.968 0.009
0.006 0.009 0.007 0.009 0.229 0.232 0.229
24 11.243 0.464 0.187 1.981 1.980 1.974 1.979 1.970 0.006
0.007 0.009 0.006 0.006 0.221 0.238 0.214
37 11.210 0.406 0.201 1.976 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.222 0.227 0.239
38 11.196 0.376 0.215 1.976 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
39 11.176 0.314 0.259 1.978 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.236 0.240
40 11.193 0.374 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.225
41 11.177 0.314 0.259 1.978 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.223 0.236 0.240
42 11.192 0.373 0.217 1.976 1.979 1.975 1.980 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
43 11.200 0.384 0.212 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.238
44 11.184 0.310 0.262 1.977 1.978 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.240 0.229
45 11.208 0.385 0.214 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.227 0.242
46 11.140 0.269 0.277 1.975 1.978 1.969 1.981 1.976 0.005
0.005 0.005 0.004 0.005 0.230 0.237 0.223
47 11.198 0.382 0.212 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.237
48 11.182 0.311 0.261 1.977 1.978 1.971 1.979 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.240 0.229
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 0.230 0.228 0.232
62 11.178 0.323 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 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 0.230 0.229 0.232
64 11.146 0.305 0.249 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.223 0.229
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 0.232
66 11.149 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.179 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.228
68 11.179 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.233 0.232
69 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 0.233 0.231 0.226
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.227
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 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 0.231 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 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 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 = 1128.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0327
* Maximum dynamic memory allocated = 352 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.47706770 0.44307744 0.38302293 2 1 O
0.48526782 0.91751829 0.37689080 2 2 O
0.98559078 0.17127849 0.37636275 2 3 O
1.01744667 0.65950052 0.38370519 2 4 O
0.64974882 0.17139727 0.37639857 2 5 O
0.61573123 0.65944230 0.38343194 2 6 O
0.81742467 0.42725777 0.37891062 2 7 O
0.81757476 0.91258988 0.37590848 2 8 O
0.15714221 0.44283773 0.38345916 2 9 O
0.15019579 0.91755899 0.37693527 2 10 O
0.31765154 0.17380571 0.37655777 2 11 O
0.31760944 0.65590500 0.39421109 2 12 O
0.65366965 0.33727492 0.36821801 3 13 Zn
0.64972983 0.83900605 0.36687922 3 14 Zn
0.98167851 0.33735445 0.36813679 3 15 Zn
0.98570107 0.83881810 0.36684619 3 16 Zn
0.31746501 0.33761239 0.36908725 3 17 Zn
0.31762164 0.84759698 0.36676721 3 18 Zn
0.48334550 0.08747768 0.36614598 3 19 Zn
0.50627794 0.57617935 0.35296711 3 20 Zn
0.15206684 0.08739395 0.36616785 3 21 Zn
0.13259043 0.57677589 0.35347798 3 22 Zn
0.81766297 0.08646240 0.36627100 3 23 Zn
0.81817840 0.58975618 0.36839786 3 24 Zn
0.65007396 0.33502542 0.32474862 2 25 O
0.64993619 0.82570599 0.32399591 2 26 O
0.98548961 0.33523829 0.32470349 2 27 O
0.98539333 0.82564626 0.32395951 2 28 O
0.31754219 0.33631036 0.32616496 2 29 O
0.31779049 0.82771537 0.32449996 2 30 O
0.48381992 0.08080432 0.32218384 2 31 O
0.48525681 0.57926318 0.31595119 2 32 O
0.15165015 0.08068967 0.32222657 2 33 O
0.15091627 0.57945003 0.31605105 2 34 O
0.81762503 0.08091277 0.32227622 2 35 O
0.81753534 0.58431313 0.32624008 2 36 O
0.81773874 0.41253272 0.30983194 3 37 Zn
0.81782507 0.91336519 0.30994147 3 38 Zn
0.15203841 0.39999373 0.30758636 3 39 Zn
0.15027322 0.91319833 0.30960465 3 40 Zn
0.48331336 0.39985256 0.30759180 3 41 Zn
0.48504029 0.91328355 0.30961177 3 42 Zn
0.65117091 0.16392480 0.30930708 3 43 Zn
0.66365167 0.67061893 0.30655356 3 44 Zn
0.31767717 0.16397880 0.30948946 3 45 Zn
0.31783583 0.67282756 0.30610008 3 46 Zn
0.98427937 0.16400119 0.30941360 3 47 Zn
0.97225334 0.66960429 0.30688833 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
0.15468649 0.58128616 0.40192068 1 133 Al
0.47659999 0.58202278 0.40112624 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.1865 D
Electric field for dipole correction = -0.000000 0.000000 0.001434 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.6173 -118086.1880 -118086.2210 0.1089 -4.1638
Dipole moment in unit cell = -0.0000 0.0000 8.2141 D
Electric field for dipole correction = 0.000000 -0.000000 -0.002270 Ry/Bohr/e
siesta: 2 -118103.2618 -118085.0994 -118085.1033 0.9936 -3.4041
Dipole moment in unit cell = 0.0000 -0.0000 -4.1340 D
Electric field for dipole correction = -0.000000 0.000000 0.001143 Ry/Bohr/e
siesta: 3 -118086.4145 -118086.2115 -118086.2964 0.0536 -4.1988
Dipole moment in unit cell = 0.0000 -0.0000 -3.5703 D
Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e
siesta: 4 -118086.3783 -118086.2150 -118086.2323 0.1054 -4.2362
Dipole moment in unit cell = 0.0000 -0.0000 -3.7219 D
Electric field for dipole correction = -0.000000 0.000000 0.001029 Ry/Bohr/e
siesta: 5 -118086.3787 -118086.2156 -118086.2558 0.0544 -4.2238
Dipole moment in unit cell = 0.0000 -0.0000 -3.4652 D
Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 6 -118086.3654 -118086.2246 -118086.2564 0.0452 -4.2700
Dipole moment in unit cell = 0.0000 -0.0000 -2.6605 D
Electric field for dipole correction = -0.000000 0.000000 0.000735 Ry/Bohr/e
siesta: 7 -118086.3611 -118086.2454 -118086.2743 0.0355 -4.4134
Dipole moment in unit cell = 0.0000 -0.0000 -2.7134 D
Electric field for dipole correction = -0.000000 0.000000 0.000750 Ry/Bohr/e
siesta: 8 -118086.3628 -118086.2471 -118086.2701 0.0351 -4.4107
Dipole moment in unit cell = 0.0000 -0.0000 -2.7252 D
Electric field for dipole correction = -0.000000 0.000000 0.000753 Ry/Bohr/e
siesta: 9 -118086.3590 -118086.2756 -118086.2968 0.0322 -4.4025
Dipole moment in unit cell = 0.0000 -0.0000 -3.0350 D
Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e
siesta: 10 -118086.3611 -118086.2928 -118086.3126 0.0394 -4.3453
Dipole moment in unit cell = 0.0000 -0.0000 -2.9939 D
Electric field for dipole correction = -0.000000 0.000000 0.000828 Ry/Bohr/e
siesta: 11 -118086.3562 -118086.3015 -118086.3207 0.0342 -4.3527
Dipole moment in unit cell = 0.0000 -0.0000 -3.0397 D
Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e
siesta: 12 -118086.3473 -118086.3155 -118086.3353 0.0118 -4.3376
Dipole moment in unit cell = 0.0000 -0.0000 -3.0274 D
Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e
siesta: 13 -118086.3482 -118086.3186 -118086.3431 0.0143 -4.3432
Dipole moment in unit cell = 0.0000 -0.0000 -2.9643 D
Electric field for dipole correction = -0.000000 0.000000 0.000819 Ry/Bohr/e
siesta: 14 -118086.3472 -118086.3277 -118086.3510 0.0079 -4.3525
Dipole moment in unit cell = 0.0000 -0.0000 -2.9659 D
Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e
siesta: 15 -118086.3474 -118086.3284 -118086.3523 0.0076 -4.3531
Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 16 -118086.3456 -118086.3353 -118086.3589 0.0040 -4.3533
Dipole moment in unit cell = 0.0000 -0.0000 -2.9458 D
Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 17 -118086.3456 -118086.3362 -118086.3614 0.0047 -4.3526
Dipole moment in unit cell = 0.0000 -0.0000 -2.9425 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 18 -118086.3445 -118086.3422 -118086.3672 0.0012 -4.3506
Dipole moment in unit cell = 0.0000 -0.0000 -2.9443 D
Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 19 -118086.3451 -118086.3420 -118086.3681 0.0023 -4.3515
Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 20 -118086.3440 -118086.3456 -118086.3712 0.0023 -4.3503
Dipole moment in unit cell = 0.0000 -0.0000 -2.9404 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 21 -118086.3447 -118086.3437 -118086.3704 0.0005 -4.3515
Dipole moment in unit cell = 0.0000 -0.0000 -2.9424 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 22 -118086.3447 -118086.3438 -118086.3697 0.0005 -4.3512
Dipole moment in unit cell = 0.0000 -0.0000 -2.9405 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 23 -118086.3446 -118086.3442 -118086.3701 0.0003 -4.3513
Dipole moment in unit cell = 0.0000 -0.0000 -2.9399 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: E_KS(eV) = -118086.3448
siesta: Atomic forces (eV/Ang):
1 0.106527 0.231202 -0.057171
2 -0.098814 0.207446 0.183727
3 0.009849 0.016041 0.026410
4 0.187444 -0.338375 0.067187
5 -0.013503 -0.023301 0.034560
6 -0.123512 -0.301132 0.117902
7 0.027627 0.004677 0.192510
8 0.046118 0.261983 0.220469
9 -0.097073 0.242276 -0.065789
10 0.051440 0.176233 0.188473
11 0.005319 -0.239011 0.159795
12 -0.440262 -0.308797 0.862657
13 0.236246 -0.135100 -0.032371
14 -0.046989 -0.131458 0.097788
15 -0.262533 -0.151513 -0.001294
16 0.026542 -0.076685 0.106614
17 -0.002009 -0.061823 0.047245
18 0.027415 -0.088430 0.131977
19 0.153847 -0.137546 0.042840
20 0.661778 -0.035459 0.151491
21 -0.156221 -0.120028 0.039956
22 -0.796395 -0.006031 -0.266171
23 -0.002016 -0.058607 0.101813
24 -0.057930 -0.149948 0.146169
25 -0.061745 0.044857 0.031926
26 0.011763 0.142988 0.032643
27 0.038597 0.030259 0.060689
28 0.000439 0.135334 0.060688
29 0.013188 0.026466 -0.023844
30 -0.012349 -0.162800 -0.025403
31 0.044350 0.046727 0.076781
32 -0.003724 0.056148 -0.890748
33 -0.043195 0.043078 0.070569
34 -0.069562 0.007417 -0.502659
35 0.002885 0.009808 0.072878
36 -0.035032 0.048157 -0.065331
37 -0.014563 0.149371 -0.024948
38 -0.018041 -0.026141 0.006371
39 -0.049863 0.199470 -0.066509
40 0.056260 -0.017924 -0.021788
41 0.064607 0.160854 -0.058706
42 -0.037374 -0.026449 -0.013783
43 0.010568 0.019791 -0.024777
44 -0.180424 -0.112041 0.100554
45 -0.001958 0.017703 -0.101315
46 0.006010 0.063004 0.057818
47 -0.011426 0.008579 -0.044157
48 0.178198 0.022430 0.015564
49 -0.002782 0.192583 0.723514
50 -0.005515 -0.224475 0.480665
51 0.054804 -0.066466 -0.198820
52 0.017264 -0.190565 0.399114
53 -0.053700 -0.072633 -0.203684
54 -0.010793 -0.201419 0.397942
55 -0.026681 0.169045 0.584352
56 0.151496 -0.036997 -0.004772
57 0.020723 0.165378 0.524559
58 -0.159421 -0.055474 0.005915
59 -0.000685 0.233686 0.692534
60 0.005758 0.043981 -0.529725
61 -0.011181 0.072719 0.099724
62 0.006162 -0.116846 -0.342491
63 0.031635 0.067787 0.076815
64 -0.019459 -0.036728 -0.067689
65 -0.011887 0.061116 0.083070
66 0.022799 -0.031373 -0.057499
67 -0.002967 -0.224157 -0.395695
68 -0.004537 0.184713 -0.280059
69 -0.045285 -0.237937 -0.248999
70 -0.003124 0.215663 -0.234546
71 0.051950 -0.235313 -0.256510
72 0.009561 0.237719 -0.253249
73 0.001016 -0.007848 -0.031572
74 -0.003008 0.012758 0.096000
75 -0.003280 -0.006089 -0.017430
76 0.009936 0.009909 0.138522
77 0.006655 -0.005994 -0.022512
78 -0.001657 0.006893 0.125335
79 0.000694 0.056947 0.069788
80 0.001226 -0.043458 0.062082
81 0.000160 0.056226 0.066537
82 0.004169 -0.048791 0.070651
83 0.001791 0.056494 0.072343
84 -0.003911 -0.052752 0.080975
85 -0.001845 0.004459 0.087603
86 -0.007081 0.073269 0.014176
87 -0.002401 0.009906 0.087924
88 -0.005110 0.080559 0.021559
89 0.002124 0.002857 0.094564
90 0.009227 0.072249 0.016203
91 -0.001630 -0.053959 -0.154505
92 0.001804 0.008690 -0.128214
93 0.000773 -0.046697 -0.154521
94 0.002198 0.011412 -0.125973
95 -0.000058 -0.057926 -0.163193
96 -0.004524 0.014048 -0.125882
97 0.000367 0.030506 0.158035
98 0.001371 0.011270 0.186827
99 0.000406 0.031016 0.158393
100 0.001702 0.013664 0.184099
101 -0.000226 0.029831 0.158283
102 -0.001392 0.013170 0.185197
103 0.002012 -0.010474 0.034045
104 0.001907 -0.029130 0.021505
105 -0.001729 -0.009142 0.035559
106 -0.000374 -0.028232 0.018760
107 0.000102 -0.008293 0.036306
108 -0.000357 -0.027424 0.022035
109 -0.000092 -0.167247 -0.166158
110 0.001082 -0.168091 -0.185421
111 -0.000034 -0.166354 -0.166410
112 -0.001344 -0.167537 -0.184673
113 -0.000936 -0.165411 -0.166731
114 -0.000660 -0.169171 -0.183195
115 -0.001243 0.057227 -0.206758
116 -0.001042 0.080452 -0.205711
117 0.000605 0.056831 -0.205611
118 -0.000690 0.078806 -0.206926
119 0.000329 0.054038 -0.207650
120 -0.000126 0.081053 -0.205404
121 -0.000173 0.070515 -0.343159
122 -0.000488 0.062440 -0.336655
123 -0.000007 0.070935 -0.337770
124 0.000221 0.063617 -0.333454
125 0.000075 0.069861 -0.351099
126 0.000489 0.061137 -0.348031
127 -0.000007 -0.029220 -0.205306
128 -0.000081 -0.030973 -0.207230
129 0.000038 -0.030200 -0.210262
130 -0.000050 -0.031425 -0.209422
131 -0.000016 -0.028109 -0.197008
132 0.000066 -0.029360 -0.195621
133 -0.002537 0.511329 0.086434
134 0.336476 0.347786 0.149591
----------------------------------------
Tot -0.314446 0.230560 -1.736371
----------------------------------------
Max 0.890748
Res 0.167226 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.890748 constrained
Stress-tensor-Voigt (kbar): -18.58 -16.62 -13.41 0.06 -0.56 -0.04
(Free)E + p*V (eV/cell) -118032.7694
Target enthalpy (eV/cell) -118086.3709
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 2.122 0.709 0.027 0.218 0.238 0.216 0.090 0.082 0.101
0.107 0.069 0.080 0.085 0.099
134 2.089 0.672 0.029 0.218 0.229 0.213 0.092 0.084 0.103
0.109 0.071 0.077 0.090 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.731 1.824 -0.021 1.725 1.666 1.769 -0.099 -0.076 -0.085
0.005 0.008 0.004 0.004 0.009
2 6.792 1.847 -0.032 1.662 1.936 1.653 -0.085 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.773 1.847 -0.030 1.648 1.936 1.646 -0.073 -0.146 -0.081
0.006 0.006 0.004 0.006 0.007
4 6.704 1.829 -0.020 1.769 1.643 1.699 -0.088 -0.068 -0.087
0.007 0.005 0.004 0.006 0.005
5 6.774 1.846 -0.030 1.648 1.937 1.646 -0.073 -0.147 -0.081
0.006 0.006 0.004 0.006 0.007
6 6.706 1.830 -0.021 1.767 1.643 1.703 -0.088 -0.067 -0.088
0.007 0.005 0.004 0.006 0.005
7 6.790 1.847 -0.031 1.654 1.943 1.663 -0.074 -0.154 -0.084
0.006 0.006 0.004 0.006 0.006
8 6.784 1.844 -0.030 1.653 1.942 1.647 -0.085 -0.147 -0.068
0.007 0.006 0.004 0.006 0.006
9 6.728 1.824 -0.021 1.723 1.662 1.769 -0.099 -0.076 -0.085
0.005 0.008 0.004 0.004 0.009
10 6.791 1.848 -0.032 1.661 1.936 1.654 -0.085 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.781 1.845 -0.031 1.636 1.940 1.664 -0.070 -0.146 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.672 1.784 0.002 1.775 1.645 1.643 -0.083 -0.056 -0.060
0.006 0.005 0.002 0.003 0.004
25 6.796 1.860 -0.041 1.773 1.744 1.731 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.043 1.744 1.756 1.766 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.860 -0.041 1.774 1.745 1.732 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.807 1.859 -0.043 1.744 1.757 1.766 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.792 1.859 -0.041 1.790 1.722 1.733 -0.109 -0.100 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.803 1.862 -0.044 1.741 1.742 1.776 -0.097 -0.104 -0.106
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
32 6.817 1.876 -0.051 1.808 1.664 1.785 -0.116 -0.076 -0.111
0.007 0.009 0.007 0.008 0.007
33 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
34 6.814 1.875 -0.050 1.808 1.662 1.783 -0.115 -0.077 -0.111
0.007 0.009 0.007 0.008 0.007
35 6.814 1.859 -0.044 1.741 1.789 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.781 1.860 -0.040 1.779 1.690 1.761 -0.104 -0.095 -0.103
0.006 0.008 0.006 0.006 0.006
49 6.817 1.854 -0.041 1.764 1.748 1.769 -0.103 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.819 1.854 -0.042 1.767 1.757 1.760 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.837 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.855 -0.041 1.754 1.763 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.836 1.857 -0.045 1.779 1.755 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.754 1.762 1.763 -0.102 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.834 1.856 -0.045 1.778 1.755 1.773 -0.108 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.848 1.855 -0.046 1.781 1.766 1.782 -0.111 -0.106 -0.111
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -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 1.768 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 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.204 0.395 0.215 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.007 0.243 0.238 0.207
14 11.187 0.361 0.234 1.965 1.982 1.973 1.977 1.967 0.007
0.004 0.008 0.008 0.007 0.203 0.240 0.252
15 11.205 0.396 0.214 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.243 0.238 0.207
16 11.189 0.364 0.233 1.965 1.982 1.974 1.977 1.967 0.007
0.004 0.008 0.008 0.007 0.203 0.240 0.252
17 11.183 0.386 0.217 1.976 1.976 1.974 1.984 1.966 0.008
0.008 0.008 0.004 0.006 0.240 0.237 0.194
18 11.217 0.400 0.236 1.965 1.982 1.974 1.974 1.961 0.007
0.004 0.009 0.009 0.006 0.194 0.242 0.253
19 11.171 0.348 0.230 1.959 1.978 1.973 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.232 0.236 0.232
20 11.221 0.396 0.323 1.980 1.976 1.938 1.969 1.981 0.005
0.010 0.006 0.009 0.005 0.219 0.201 0.202
21 11.171 0.347 0.230 1.959 1.978 1.973 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.232 0.236 0.232
22 11.227 0.410 0.313 1.980 1.976 1.939 1.971 1.981 0.005
0.010 0.006 0.009 0.005 0.217 0.203 0.201
23 11.170 0.358 0.222 1.960 1.980 1.974 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.229 0.232 0.230
24 11.233 0.443 0.193 1.980 1.981 1.973 1.979 1.971 0.006
0.007 0.008 0.006 0.006 0.224 0.239 0.217
37 11.213 0.412 0.198 1.976 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.222 0.227 0.239
38 11.200 0.380 0.214 1.977 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.239 0.227 0.226
39 11.180 0.319 0.257 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.237 0.240
40 11.193 0.377 0.215 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.181 0.318 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.237 0.240
42 11.193 0.376 0.216 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.225
43 11.201 0.387 0.210 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.238
44 11.192 0.317 0.261 1.978 1.978 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.237 0.241 0.229
45 11.212 0.391 0.211 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.227 0.243
46 11.148 0.286 0.267 1.975 1.978 1.969 1.981 1.976 0.006
0.005 0.006 0.004 0.005 0.230 0.237 0.222
47 11.200 0.385 0.211 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
48 11.191 0.318 0.259 1.977 1.978 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.004 0.236 0.240 0.229
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 0.230 0.228 0.233
62 11.179 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 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 0.230 0.228 0.232
64 11.148 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.224 0.229
65 11.169 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 0.228 0.232
66 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.181 0.339 0.235 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.227
68 11.178 0.341 0.233 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 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.226
70 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 0.227 0.231 0.232
71 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 0.233 0.232 0.226
72 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 11.171 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.227
93 11.184 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 0.227
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 0.227
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 0.222
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 355 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.47663586 0.44301198 0.38243168 2 1 O
0.48509805 0.91759184 0.37724500 2 2 O
0.98476359 0.17109626 0.37648328 2 3 O
1.01170654 0.66131664 0.38291144 2 4 O
0.65051879 0.17128145 0.37652615 2 5 O
0.62207659 0.66194826 0.38256686 2 6 O
0.81712430 0.42840304 0.37954056 2 7 O
0.81749843 0.91060856 0.37630051 2 8 O
0.15765978 0.44275594 0.38317186 2 9 O
0.15033205 0.91788704 0.37727371 2 10 O
0.31768397 0.17379476 0.37667768 2 11 O
0.32024317 0.65870169 0.39628187 2 12 O
0.65496372 0.33653486 0.36823142 3 13 Zn
0.64937144 0.84093561 0.36724388 3 14 Zn
0.98058113 0.33687608 0.36816374 3 15 Zn
0.98607176 0.84024037 0.36722132 3 16 Zn
0.31692266 0.33588478 0.36953366 3 17 Zn
0.31746801 0.84862641 0.36719980 3 18 Zn
0.48318918 0.08785955 0.36630388 3 19 Zn
0.51274154 0.57315847 0.35190517 3 20 Zn
0.15218659 0.08786470 0.36632600 3 21 Zn
0.12672344 0.57447922 0.35303586 3 22 Zn
0.81769506 0.08534819 0.36652318 3 23 Zn
0.81897338 0.59255701 0.36902257 3 24 Zn
0.65077574 0.33582472 0.32500588 2 25 O
0.64979356 0.82610548 0.32460051 2 26 O
0.98475937 0.33608841 0.32496490 2 27 O
0.98550987 0.82589150 0.32450630 2 28 O
0.31757870 0.33708781 0.32704159 2 29 O
0.31776878 0.82933903 0.32470590 2 30 O
0.48400541 0.08122358 0.32227143 2 31 O
0.48639460 0.57905262 0.31717441 2 32 O
0.15141829 0.08107856 0.32231180 2 33 O
0.15031334 0.57897304 0.31597193 2 34 O
0.81766147 0.08079232 0.32241859 2 35 O
0.81740432 0.58466040 0.32757233 2 36 O
0.81769576 0.41305953 0.30995269 3 37 Zn
0.81786546 0.91340756 0.31017652 3 38 Zn
0.15255700 0.39903401 0.30774748 3 39 Zn
0.14994324 0.91312665 0.30964654 3 40 Zn
0.48293755 0.39971416 0.30782687 3 41 Zn
0.48536549 0.91329100 0.30965986 3 42 Zn
0.65129092 0.16418342 0.30952668 3 43 Zn
0.66477971 0.67265904 0.30667930 3 44 Zn
0.31769933 0.16445919 0.31001713 3 45 Zn
0.31835343 0.67154349 0.30668204 3 46 Zn
0.98414916 0.16419980 0.30962405 3 47 Zn
0.96996083 0.67158462 0.30706108 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
0.15206198 0.57832205 0.40100357 1 133 Al
0.47615655 0.57982461 0.40014076 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9713 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.2929 -118085.9263 -118085.9524 0.0798 -4.1662
Dipole moment in unit cell = -0.0000 0.0000 5.7998 D
Electric field for dipole correction = 0.000000 -0.000000 -0.001603 Ry/Bohr/e
siesta: 2 -118097.9198 -118085.1310 -118085.1341 0.9868 -3.6431
Dipole moment in unit cell = 0.0000 -0.0000 -3.8811 D
Electric field for dipole correction = -0.000000 0.000000 0.001073 Ry/Bohr/e
siesta: 3 -118086.0993 -118085.9530 -118086.0097 0.0512 -4.2177
Dipole moment in unit cell = 0.0000 -0.0000 -3.3779 D
Electric field for dipole correction = -0.000000 0.000000 0.000934 Ry/Bohr/e
siesta: 4 -118086.0670 -118085.9553 -118085.9706 0.1000 -4.2346
Dipole moment in unit cell = 0.0000 -0.0000 -3.3669 D
Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e
siesta: 5 -118086.0669 -118085.9553 -118085.9878 0.1043 -4.2352
Dipole moment in unit cell = 0.0000 -0.0000 -2.8504 D
Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e
siesta: 6 -118086.0464 -118085.9631 -118085.9964 0.0828 -4.3107
Dipole moment in unit cell = 0.0000 -0.0000 -2.6117 D
Electric field for dipole correction = -0.000000 0.000000 0.000722 Ry/Bohr/e
siesta: 7 -118086.0566 -118085.9712 -118086.0034 0.0287 -4.4000
Dipole moment in unit cell = 0.0000 -0.0000 -2.5625 D
Electric field for dipole correction = -0.000000 0.000000 0.000708 Ry/Bohr/e
siesta: 8 -118086.0574 -118085.9711 -118085.9877 0.0290 -4.4036
Dipole moment in unit cell = 0.0000 -0.0000 -3.2949 D
Electric field for dipole correction = -0.000000 0.000000 0.000911 Ry/Bohr/e
siesta: 9 -118086.0503 -118085.9763 -118085.9931 0.0414 -4.2777
Dipole moment in unit cell = 0.0000 -0.0000 -3.2583 D
Electric field for dipole correction = -0.000000 0.000000 0.000901 Ry/Bohr/e
siesta: 10 -118086.0496 -118085.9761 -118085.9906 0.0371 -4.2772
Dipole moment in unit cell = 0.0000 -0.0000 -3.1568 D
Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e
siesta: 11 -118086.0424 -118085.9915 -118086.0063 0.0340 -4.3104
Dipole moment in unit cell = 0.0000 -0.0000 -3.0786 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 12 -118086.0381 -118085.9973 -118086.0121 0.0133 -4.3056
Dipole moment in unit cell = 0.0000 -0.0000 -3.0790 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 13 -118086.0377 -118085.9990 -118086.0154 0.0129 -4.3056
Dipole moment in unit cell = 0.0000 -0.0000 -3.0773 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 14 -118086.0374 -118086.0095 -118086.0259 0.0103 -4.3088
Dipole moment in unit cell = 0.0000 -0.0000 -3.0777 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 15 -118086.0373 -118086.0116 -118086.0276 0.0111 -4.3098
Dipole moment in unit cell = 0.0000 -0.0000 -3.0817 D
Electric field for dipole correction = -0.000000 0.000000 0.000852 Ry/Bohr/e
siesta: 16 -118086.0365 -118086.0200 -118086.0359 0.0094 -4.3054
Dipole moment in unit cell = 0.0000 -0.0000 -3.0564 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: 17 -118086.0352 -118086.0242 -118086.0405 0.0033 -4.2990
Dipole moment in unit cell = 0.0000 -0.0000 -3.0461 D
Electric field for dipole correction = -0.000000 0.000000 0.000842 Ry/Bohr/e
siesta: 18 -118086.0361 -118086.0309 -118086.0486 0.0042 -4.3060
Dipole moment in unit cell = 0.0000 -0.0000 -3.0511 D
Electric field for dipole correction = -0.000000 0.000000 0.000843 Ry/Bohr/e
siesta: 19 -118086.0359 -118086.0295 -118086.0464 0.0038 -4.3043
Dipole moment in unit cell = 0.0000 -0.0000 -3.0304 D
Electric field for dipole correction = -0.000000 0.000000 0.000838 Ry/Bohr/e
siesta: 20 -118086.0355 -118086.0322 -118086.0492 0.0018 -4.3046
Dipole moment in unit cell = 0.0000 -0.0000 -3.0261 D
Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e
siesta: 21 -118086.0356 -118086.0335 -118086.0510 0.0015 -4.3056
Dipole moment in unit cell = 0.0000 -0.0000 -3.0349 D
Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e
siesta: 22 -118086.0354 -118086.0367 -118086.0541 0.0010 -4.3043
Dipole moment in unit cell = 0.0000 -0.0000 -3.0377 D
Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e
siesta: 23 -118086.0355 -118086.0358 -118086.0533 0.0006 -4.3044
Dipole moment in unit cell = 0.0000 -0.0000 -3.0358 D
Electric field for dipole correction = -0.000000 0.000000 0.000839 Ry/Bohr/e
siesta: 24 -118086.0354 -118086.0374 -118086.0548 0.0011 -4.3036
Dipole moment in unit cell = 0.0000 -0.0000 -3.0397 D
Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e
siesta: 25 -118086.0354 -118086.0356 -118086.0531 0.0004 -4.3038
Dipole moment in unit cell = 0.0000 -0.0000 -3.0381 D
Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e
siesta: E_KS(eV) = -118086.0361
siesta: Atomic forces (eV/Ang):
1 0.189701 0.082211 -0.055252
2 -0.178360 0.348762 0.255330
3 0.118320 0.012182 0.011962
4 0.999870 -0.796480 0.369168
5 -0.107566 -0.095343 0.020345
6 -1.056051 -1.047571 0.390263
7 0.108517 -0.018559 0.164561
8 0.120797 0.586996 0.250701
9 -0.152777 -0.073855 -0.248072
10 0.054060 0.242753 0.265207
11 -0.004915 -0.487944 0.262559
12 -1.197520 -0.685917 0.847706
13 0.415772 -0.001223 0.047483
14 -0.111649 -0.340534 0.079572
15 -0.511469 -0.098095 0.059311
16 0.046055 -0.188820 0.079907
17 0.107982 0.303388 -0.055205
18 0.089976 -0.225494 0.123049
19 0.280506 -0.229937 0.086898
20 1.643597 -0.294778 3.437530
21 -0.273967 -0.210269 0.078624
22 -0.688434 -0.048551 -0.205632
23 -0.015931 -0.072856 0.197890
24 -0.273936 -0.195840 0.537008
25 -0.188127 0.035977 -0.051515
26 0.025052 0.200102 -0.215281
27 0.156397 0.005684 0.003208
28 -0.002223 0.221076 -0.112648
29 0.026724 0.047024 -0.327976
30 -0.005847 -0.449385 -0.104431
31 0.051813 0.013714 0.076034
32 -0.567738 0.256002 -4.160500
33 -0.040334 0.009455 0.070725
34 -0.053693 0.090193 -0.748865
35 -0.004463 0.027404 0.063212
36 -0.050827 0.107170 -0.721535
37 -0.000561 0.219123 -0.031456
38 -0.029409 -0.037549 0.029637
39 -0.098833 0.133149 -0.180948
40 0.097407 0.016081 -0.026907
41 0.082237 0.078087 -0.210378
42 -0.076612 0.005526 -0.014830
43 0.020830 0.012306 -0.130972
44 -0.076716 -0.456293 0.107451
45 -0.007634 -0.003841 -0.262316
46 -0.063556 0.422331 -0.034757
47 -0.029814 0.017816 -0.144187
48 0.177274 -0.365126 -0.055100
49 -0.010188 0.217190 0.791033
50 -0.009230 -0.254459 0.562626
51 0.065389 -0.094382 -0.071917
52 -0.000188 -0.199573 0.420664
53 -0.058316 -0.048704 0.014484
54 0.010372 -0.216425 0.422467
55 -0.020776 0.183774 0.632413
56 0.150348 -0.055716 0.176538
57 0.012655 0.177711 0.575187
58 -0.200957 -0.050837 0.148719
59 0.001487 0.255299 0.786042
60 0.049352 0.019005 -0.170560
61 -0.010969 0.083963 0.114515
62 0.026659 -0.132443 -0.358480
63 0.018525 0.084005 0.101802
64 -0.053642 -0.028160 -0.089834
65 0.001009 0.075487 0.108469
66 0.035436 -0.028105 -0.022267
67 -0.017245 -0.260934 -0.398767
68 -0.007560 0.177859 -0.249971
69 -0.036807 -0.255518 -0.243542
70 0.003562 0.233374 -0.244743
71 0.058435 -0.262696 -0.252382
72 0.006359 0.277618 -0.269356
73 0.000400 -0.010259 -0.036022
74 -0.006954 0.014584 0.106907
75 -0.000822 -0.008679 -0.025561
76 0.016966 0.009522 0.149187
77 0.004877 -0.008026 -0.031266
78 -0.004798 0.007756 0.131146
79 0.004152 0.065277 0.066980
80 0.002046 -0.047252 0.060313
81 -0.002290 0.062316 0.066413
82 0.002516 -0.053238 0.070049
83 0.000768 0.063575 0.077109
84 -0.003089 -0.060614 0.086797
85 0.000154 0.000691 0.091239
86 -0.004965 0.077891 0.010847
87 -0.003122 0.006520 0.094841
88 -0.007257 0.085767 0.021916
89 0.000827 -0.002198 0.097753
90 0.009291 0.075784 0.007550
91 -0.000761 -0.057744 -0.155218
92 0.002401 0.012917 -0.126450
93 0.002308 -0.051258 -0.157566
94 0.004391 0.015096 -0.125773
95 -0.002456 -0.063068 -0.167092
96 -0.007326 0.018862 -0.125018
97 0.000564 0.031441 0.155852
98 0.001899 0.010061 0.188740
99 -0.000116 0.031999 0.156803
100 0.001138 0.012667 0.185796
101 0.000055 0.031084 0.157328
102 -0.001327 0.012449 0.187865
103 0.001696 -0.009252 0.035430
104 0.001482 -0.030340 0.021250
105 -0.001231 -0.007797 0.036519
106 0.000217 -0.029610 0.018058
107 -0.000056 -0.007146 0.036658
108 -0.000524 -0.028738 0.020603
109 -0.000613 -0.166973 -0.165006
110 0.000758 -0.168406 -0.186832
111 0.000203 -0.166281 -0.165167
112 -0.001362 -0.167985 -0.185653
113 -0.000654 -0.165067 -0.165881
114 -0.000313 -0.169303 -0.184540
115 -0.000829 0.055737 -0.206767
116 -0.000623 0.081989 -0.205567
117 0.000447 0.055401 -0.205963
118 -0.000823 0.080450 -0.207287
119 0.000072 0.052429 -0.207395
120 -0.000413 0.082716 -0.205198
121 -0.000006 0.071010 -0.343404
122 -0.000374 0.061895 -0.336328
123 -0.000079 0.071449 -0.337974
124 0.000127 0.063121 -0.333114
125 -0.000015 0.070383 -0.351444
126 0.000499 0.060591 -0.347775
127 0.000013 -0.029130 -0.205373
128 -0.000080 -0.031076 -0.207214
129 0.000032 -0.030102 -0.210328
130 -0.000060 -0.031510 -0.209407
131 -0.000029 -0.028032 -0.197084
132 0.000077 -0.029483 -0.195608
133 0.277771 1.655649 0.549074
134 0.929819 1.121726 0.014677
----------------------------------------
Tot 0.172234 -0.460181 -1.312859
----------------------------------------
Max 4.160500
Res 0.374852 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.160500 constrained
Stress-tensor-Voigt (kbar): -18.21 -16.51 -14.83 0.31 -0.81 -0.31
(Free)E + p*V (eV/cell) -118031.3994
Target enthalpy (eV/cell) -118086.0535
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 2.125 0.713 0.026 0.213 0.228 0.218 0.090 0.085 0.108
0.112 0.071 0.079 0.085 0.096
134 2.082 0.654 0.029 0.214 0.227 0.213 0.093 0.083 0.108
0.114 0.075 0.075 0.094 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.827 -0.024 1.730 1.676 1.771 -0.101 -0.077 -0.086
0.005 0.008 0.004 0.004 0.009
2 6.795 1.847 -0.032 1.663 1.934 1.657 -0.086 -0.149 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.778 1.846 -0.030 1.642 1.936 1.658 -0.073 -0.147 -0.082
0.006 0.006 0.004 0.006 0.007
4 6.694 1.830 -0.020 1.758 1.654 1.678 -0.087 -0.068 -0.080
0.008 0.006 0.004 0.006 0.005
5 6.778 1.846 -0.030 1.643 1.936 1.658 -0.073 -0.147 -0.082
0.006 0.006 0.004 0.006 0.007
6 6.684 1.827 -0.016 1.748 1.654 1.672 -0.084 -0.068 -0.078
0.008 0.005 0.004 0.006 0.005
7 6.786 1.848 -0.031 1.660 1.939 1.657 -0.075 -0.155 -0.083
0.006 0.006 0.004 0.005 0.006
8 6.789 1.843 -0.030 1.663 1.939 1.647 -0.087 -0.147 -0.066
0.007 0.006 0.004 0.006 0.006
9 6.747 1.830 -0.025 1.732 1.673 1.773 -0.103 -0.078 -0.086
0.005 0.008 0.004 0.004 0.009
10 6.794 1.847 -0.032 1.660 1.935 1.658 -0.085 -0.149 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.790 1.843 -0.032 1.632 1.939 1.680 -0.068 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.653 1.779 0.009 1.753 1.653 1.621 -0.078 -0.050 -0.053
0.007 0.005 0.002 0.002 0.004
25 6.797 1.860 -0.042 1.775 1.744 1.732 -0.107 -0.104 -0.094
0.007 0.008 0.006 0.007 0.006
26 6.807 1.860 -0.043 1.743 1.756 1.767 -0.097 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.860 -0.042 1.776 1.743 1.732 -0.107 -0.104 -0.094
0.007 0.008 0.006 0.007 0.006
28 6.807 1.860 -0.043 1.742 1.757 1.767 -0.097 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.791 1.859 -0.041 1.793 1.718 1.733 -0.109 -0.100 -0.094
0.006 0.007 0.006 0.007 0.005
30 6.798 1.862 -0.043 1.737 1.742 1.773 -0.097 -0.104 -0.105
0.006 0.007 0.006 0.008 0.006
31 6.813 1.859 -0.043 1.740 1.790 1.745 -0.099 -0.113 -0.098
0.006 0.008 0.005 0.008 0.007
32 6.838 1.871 -0.051 1.817 1.665 1.792 -0.120 -0.063 -0.115
0.007 0.010 0.008 0.009 0.008
33 6.813 1.859 -0.043 1.739 1.790 1.745 -0.099 -0.113 -0.098
0.006 0.008 0.005 0.008 0.007
34 6.813 1.877 -0.051 1.807 1.662 1.781 -0.115 -0.076 -0.110
0.007 0.009 0.007 0.008 0.007
35 6.814 1.859 -0.044 1.739 1.790 1.747 -0.099 -0.114 -0.099
0.006 0.008 0.005 0.008 0.007
36 6.778 1.861 -0.039 1.778 1.686 1.762 -0.103 -0.094 -0.105
0.006 0.008 0.006 0.006 0.006
49 6.816 1.854 -0.041 1.764 1.746 1.769 -0.103 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.766 1.756 1.759 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.779 1.754 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.769 1.756 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.779 1.753 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 1.769 1.756 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.752 1.762 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.833 1.857 -0.045 1.780 1.750 1.774 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.045 1.778 1.752 1.772 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.855 -0.040 1.749 1.758 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.007 0.007
60 6.842 1.855 -0.045 1.778 1.764 1.779 -0.110 -0.107 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.760 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 1.768 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 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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
82 6.818 1.855 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.765 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 1.761 -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 11.207 0.393 0.218 1.972 1.977 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.245 0.239 0.206
14 11.174 0.342 0.243 1.966 1.982 1.973 1.976 1.964 0.007
0.004 0.008 0.008 0.007 0.205 0.239 0.250
15 11.212 0.398 0.217 1.973 1.977 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.245 0.239 0.207
16 11.178 0.347 0.241 1.966 1.982 1.973 1.977 1.965 0.007
0.004 0.008 0.008 0.007 0.203 0.239 0.252
17 11.171 0.369 0.226 1.976 1.976 1.973 1.984 1.964 0.008
0.008 0.007 0.004 0.006 0.238 0.237 0.193
18 11.217 0.400 0.238 1.966 1.982 1.974 1.974 1.960 0.007
0.004 0.009 0.009 0.006 0.192 0.242 0.253
19 11.175 0.349 0.229 1.962 1.979 1.974 1.979 1.968 0.008
0.006 0.008 0.006 0.008 0.232 0.235 0.233
20 11.193 0.354 0.354 1.979 1.975 1.931 1.966 1.981 0.006
0.011 0.005 0.009 0.006 0.219 0.192 0.207
21 11.174 0.348 0.229 1.963 1.979 1.974 1.979 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.235 0.233
22 11.225 0.395 0.327 1.979 1.976 1.940 1.969 1.982 0.006
0.010 0.006 0.009 0.005 0.216 0.204 0.202
23 11.174 0.360 0.221 1.963 1.980 1.974 1.979 1.969 0.008
0.006 0.008 0.006 0.009 0.229 0.231 0.231
24 11.216 0.410 0.205 1.978 1.981 1.973 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.227 0.240 0.220
37 11.217 0.420 0.194 1.976 1.980 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.221 0.227 0.239
38 11.206 0.385 0.212 1.978 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.240 0.227 0.226
39 11.186 0.325 0.255 1.979 1.979 1.972 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.237 0.240
40 11.194 0.380 0.213 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.225
41 11.185 0.325 0.256 1.979 1.979 1.972 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.220 0.237 0.240
42 11.195 0.380 0.214 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.225
43 11.203 0.391 0.208 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
44 11.202 0.327 0.260 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.237 0.241 0.229
45 11.217 0.397 0.209 1.973 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.227 0.244
46 11.158 0.308 0.254 1.975 1.979 1.970 1.981 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.237 0.220
47 11.202 0.389 0.209 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
48 11.202 0.328 0.258 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.237 0.241 0.230
61 11.169 0.332 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.180 0.324 0.244 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.150 0.310 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.224 0.229
65 11.170 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 0.228 0.232
66 11.148 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.229
67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 11.178 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.176 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 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 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 0.233 0.232 0.226
72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.233
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 0.322 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
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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.227
93 11.184 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 0.227
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 0.227
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 0.222
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 358 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.47704724 0.44307434 0.38299492 2 1 O
0.48525978 0.91752178 0.37690758 2 2 O
0.98555159 0.17126986 0.37636846 2 3 O
1.01717474 0.65958655 0.38366759 2 4 O
0.64978529 0.17139178 0.37640462 2 5 O
0.61603183 0.65956102 0.38339096 2 6 O
0.81741044 0.42731203 0.37894046 2 7 O
0.81757115 0.91249601 0.37592705 2 8 O
0.15716673 0.44283386 0.38344555 2 9 O
0.15020224 0.91757453 0.37695130 2 10 O
0.31765307 0.17380519 0.37656345 2 11 O
0.31773421 0.65603748 0.39430919 2 12 O
0.65373095 0.33723986 0.36821864 3 13 Zn
0.64971285 0.83909746 0.36689649 3 14 Zn
0.98162652 0.33733179 0.36813806 3 15 Zn
0.98571863 0.83888548 0.36686396 3 16 Zn
0.31743932 0.33753055 0.36910840 3 17 Zn
0.31761436 0.84764575 0.36678770 3 18 Zn
0.48333809 0.08749577 0.36615346 3 19 Zn
0.50658414 0.57603624 0.35291680 3 20 Zn
0.15207251 0.08741625 0.36617534 3 21 Zn
0.13231249 0.57666709 0.35345704 3 22 Zn
0.81766449 0.08640962 0.36628295 3 23 Zn
0.81821606 0.58988886 0.36842746 3 24 Zn
0.65010720 0.33506328 0.32476080 2 25 O
0.64992943 0.82572491 0.32402455 2 26 O
0.98545502 0.33527856 0.32471587 2 27 O
0.98539885 0.82565788 0.32398541 2 28 O
0.31754392 0.33634719 0.32620649 2 29 O
0.31778946 0.82779229 0.32450972 2 30 O
0.48382870 0.08082418 0.32218799 2 31 O
0.48531071 0.57925320 0.31600914 2 32 O
0.15163917 0.08070810 0.32223061 2 33 O
0.15088771 0.57942743 0.31604730 2 34 O
0.81762675 0.08090707 0.32228297 2 35 O
0.81752913 0.58432958 0.32630319 2 36 O
0.81773670 0.41255767 0.30983766 3 37 Zn
0.81782698 0.91336720 0.30995260 3 38 Zn
0.15206298 0.39994826 0.30759399 3 39 Zn
0.15025758 0.91319493 0.30960663 3 40 Zn
0.48329556 0.39984600 0.30760293 3 41 Zn
0.48505570 0.91328390 0.30961405 3 42 Zn
0.65117659 0.16393705 0.30931748 3 43 Zn
0.66370511 0.67071557 0.30655951 3 44 Zn
0.31767822 0.16400156 0.30951446 3 45 Zn
0.31786035 0.67276673 0.30612765 3 46 Zn
0.98427320 0.16401060 0.30942357 3 47 Zn
0.97214474 0.66969810 0.30689652 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
0.15456216 0.58114574 0.40187723 1 133 Al
0.47657898 0.58191865 0.40107956 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 0.4503 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000124 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.1689 -118086.1764 -118086.1938 0.8099 -4.3789
Dipole moment in unit cell = 0.0000 -0.0000 -213.7971 D
Electric field for dipole correction = -0.000000 0.000000 0.059094 Ry/Bohr/e
siesta: 2 -128525.0631 -117915.0916 -117915.1593 80.5335 -2.4897
Dipole moment in unit cell = 0.0000 -0.0000 -1.6999 D
Electric field for dipole correction = -0.000000 0.000000 0.000470 Ry/Bohr/e
siesta: 3 -118086.8062 -118086.1714 -118086.3929 0.5134 -4.3571
Dipole moment in unit cell = 0.0000 -0.0000 -1.9434 D
Electric field for dipole correction = -0.000000 0.000000 0.000537 Ry/Bohr/e
siesta: 4 -118086.6244 -118086.1733 -118086.2477 0.3157 -4.3922
Dipole moment in unit cell = 0.0000 -0.0000 -2.9903 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 5 -118086.4410 -118086.1655 -118086.2455 0.0710 -4.3622
Dipole moment in unit cell = 0.0000 -0.0000 -2.9468 D
Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 6 -118086.4330 -118086.1687 -118086.1863 0.0613 -4.3588
Dipole moment in unit cell = 0.0000 -0.0000 -2.7901 D
Electric field for dipole correction = -0.000000 0.000000 0.000771 Ry/Bohr/e
siesta: 7 -118086.4044 -118086.1829 -118086.2024 0.0524 -4.3525
Dipole moment in unit cell = 0.0000 -0.0000 -2.8332 D
Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e
siesta: 8 -118086.4044 -118086.1822 -118086.2142 0.0508 -4.3506
Dipole moment in unit cell = 0.0000 -0.0000 -3.2124 D
Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e
siesta: 9 -118086.3559 -118086.2259 -118086.2552 0.0402 -4.2861
Dipole moment in unit cell = 0.0000 -0.0000 -3.2707 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: 10 -118086.3613 -118086.2265 -118086.2647 0.0277 -4.2881
Dipole moment in unit cell = 0.0000 -0.0000 -3.1587 D
Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e
siesta: 11 -118086.3643 -118086.2432 -118086.2734 0.0267 -4.3191
Dipole moment in unit cell = 0.0000 -0.0000 -2.6311 D
Electric field for dipole correction = -0.000000 0.000000 0.000727 Ry/Bohr/e
siesta: 12 -118086.3570 -118086.2735 -118086.2979 0.0182 -4.4001
Dipole moment in unit cell = 0.0000 -0.0000 -2.6601 D
Electric field for dipole correction = -0.000000 0.000000 0.000735 Ry/Bohr/e
siesta: 13 -118086.3542 -118086.2758 -118086.3026 0.0194 -4.3937
Dipole moment in unit cell = 0.0000 -0.0000 -3.0739 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 14 -118086.3480 -118086.3026 -118086.3300 0.0087 -4.3282
Dipole moment in unit cell = 0.0000 -0.0000 -3.0664 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 15 -118086.3477 -118086.3036 -118086.3292 0.0083 -4.3292
Dipole moment in unit cell = 0.0000 -0.0000 -2.9422 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 16 -118086.3459 -118086.3193 -118086.3450 0.0020 -4.3477
Dipole moment in unit cell = 0.0000 -0.0000 -2.9558 D
Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e
siesta: 17 -118086.3462 -118086.3220 -118086.3477 0.0029 -4.3463
Dipole moment in unit cell = 0.0000 -0.0000 -2.9332 D
Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 18 -118086.3457 -118086.3282 -118086.3535 0.0014 -4.3487
Dipole moment in unit cell = 0.0000 -0.0000 -2.9327 D
Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 19 -118086.3458 -118086.3300 -118086.3558 0.0012 -4.3489
Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 20 -118086.3458 -118086.3355 -118086.3612 0.0006 -4.3482
Dipole moment in unit cell = 0.0000 -0.0000 -2.9400 D
Electric field for dipole correction = -0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 21 -118086.3457 -118086.3372 -118086.3628 0.0005 -4.3481
Dipole moment in unit cell = 0.0000 -0.0000 -2.9394 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 22 -118086.3457 -118086.3399 -118086.3655 0.0004 -4.3482
Dipole moment in unit cell = 0.0000 -0.0000 -2.9387 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: E_KS(eV) = -118086.3403
siesta: Atomic forces (eV/Ang):
1 0.109816 0.226533 -0.056906
2 -0.103427 0.214197 0.187170
3 0.014765 0.016095 0.025806
4 0.231950 -0.368358 0.082209
5 -0.017155 -0.026272 0.033893
6 -0.161044 -0.332390 0.130369
7 0.032193 0.004256 0.190653
8 0.049580 0.277684 0.222077
9 -0.099896 0.231479 -0.072024
10 0.052468 0.179224 0.192114
11 0.004770 -0.249925 0.164362
12 -0.481519 -0.327300 0.869557
13 0.243215 -0.129057 -0.028338
14 -0.049109 -0.145226 0.103265
15 -0.271570 -0.142255 0.001640
16 0.025483 -0.084076 0.109221
17 0.003486 -0.040251 0.049516
18 0.030592 -0.094708 0.134897
19 0.158824 -0.140545 0.043726
20 0.673385 -0.034854 0.292857
21 -0.161845 -0.122839 0.038343
22 -0.796075 0.005162 -0.266021
23 -0.005038 -0.056995 0.106628
24 -0.063163 -0.164036 0.161720
25 -0.067729 0.043974 0.027481
26 0.011997 0.145584 0.019020
27 0.043869 0.029065 0.058141
28 0.000799 0.139088 0.051374
29 0.013744 0.027870 -0.038656
30 -0.012149 -0.176234 -0.029734
31 0.044671 0.044953 0.076625
32 -0.022193 0.062047 -1.016466
33 -0.043071 0.041360 0.070756
34 -0.069436 0.011314 -0.514023
35 0.002437 0.010529 0.072138
36 -0.035713 0.051446 -0.098914
37 -0.014137 0.153633 -0.025205
38 -0.018549 -0.026241 0.007027
39 -0.052360 0.201256 -0.070495
40 0.058264 -0.016083 -0.022180
41 0.067755 0.158340 -0.067951
42 -0.038839 -0.024442 -0.014950
43 0.011794 0.020210 -0.029997
44 -0.178261 -0.128868 0.104098
45 -0.002370 0.018581 -0.114792
46 0.005407 0.079576 0.053342
47 -0.012517 0.007691 -0.049083
48 0.180355 0.003822 0.012018
49 -0.003157 0.193933 0.726929
50 -0.005759 -0.226124 0.484726
51 0.055251 -0.067661 -0.192573
52 0.016333 -0.191105 0.400300
53 -0.053846 -0.071322 -0.193104
54 -0.009663 -0.202248 0.399267
55 -0.026459 0.169836 0.586753
56 0.151428 -0.037892 0.003890
57 0.020404 0.166028 0.527110
58 -0.161453 -0.055312 0.012930
59 -0.000536 0.234822 0.697367
60 0.007928 0.042776 -0.511301
61 -0.011159 0.073320 0.100411
62 0.007178 -0.117742 -0.343284
63 0.031039 0.068572 0.077922
64 -0.021216 -0.036286 -0.068668
65 -0.011308 0.061775 0.084212
66 0.023499 -0.031198 -0.055763
67 -0.003695 -0.226052 -0.395798
68 -0.004700 0.184427 -0.278565
69 -0.044894 -0.238946 -0.248840
70 -0.002753 0.216702 -0.235125
71 0.052319 -0.236771 -0.256369
72 0.009364 0.239879 -0.254097
73 0.000984 -0.008005 -0.031944
74 -0.003245 0.012931 0.096645
75 -0.003112 -0.006198 -0.017995
76 0.010348 0.009894 0.139177
77 0.006534 -0.006033 -0.023096
78 -0.001819 0.006921 0.125610
79 0.000896 0.057399 0.069654
80 0.001313 -0.043731 0.061915
81 0.000071 0.056584 0.066443
82 0.003996 -0.049089 0.070574
83 0.001692 0.056946 0.072531
84 -0.003815 -0.053243 0.081292
85 -0.001755 0.004270 0.087901
86 -0.006959 0.073498 0.014044
87 -0.002439 0.009717 0.088364
88 -0.005232 0.080827 0.021616
89 0.002066 0.002598 0.094840
90 0.009225 0.072419 0.015756
91 -0.001596 -0.054156 -0.154522
92 0.001840 0.008901 -0.128062
93 0.000862 -0.046943 -0.154657
94 0.002308 0.011620 -0.125929
95 -0.000180 -0.058200 -0.163395
96 -0.004670 0.014305 -0.125796
97 0.000372 0.030537 0.157844
98 0.001389 0.011213 0.186851
99 0.000391 0.031064 0.158229
100 0.001656 0.013600 0.184105
101 -0.000197 0.029893 0.158147
102 -0.001383 0.013117 0.185255
103 0.001996 -0.010392 0.034016
104 0.001862 -0.029175 0.021414
105 -0.001694 -0.009057 0.035507
106 -0.000344 -0.028268 0.018627
107 0.000074 -0.008210 0.036241
108 -0.000365 -0.027469 0.021871
109 -0.000117 -0.167231 -0.166063
110 0.001069 -0.168095 -0.185442
111 -0.000027 -0.166352 -0.166314
112 -0.001346 -0.167557 -0.184682
113 -0.000922 -0.165395 -0.166657
114 -0.000644 -0.169173 -0.183207
115 -0.001220 0.057149 -0.206736
116 -0.001022 0.080512 -0.205686
117 0.000597 0.056749 -0.205602
118 -0.000696 0.078872 -0.206930
119 0.000317 0.053958 -0.207605
120 -0.000145 0.081123 -0.205387
121 -0.000166 0.070528 -0.343179
122 -0.000484 0.062415 -0.336651
123 -0.000009 0.070952 -0.337792
124 0.000224 0.063591 -0.333438
125 0.000072 0.069883 -0.351127
126 0.000506 0.061107 -0.348020
127 -0.000005 -0.029217 -0.205285
128 -0.000081 -0.030979 -0.207203
129 0.000037 -0.030198 -0.210241
130 -0.000051 -0.031430 -0.209395
131 -0.000017 -0.028106 -0.196986
132 0.000067 -0.029367 -0.195596
133 0.008995 0.563732 0.099671
134 0.373032 0.383927 0.135266
----------------------------------------
Tot -0.302368 0.228908 -1.706580
----------------------------------------
Max 1.016466
Res 0.172002 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.016466 constrained
Stress-tensor-Voigt (kbar): -18.55 -16.61 -13.46 0.06 -0.57 -0.05
(Free)E + p*V (eV/cell) -118032.7406
Target enthalpy (eV/cell) -118086.3660
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 2.123 0.709 0.027 0.218 0.238 0.217 0.090 0.082 0.101
0.107 0.069 0.080 0.085 0.099
134 2.089 0.671 0.029 0.218 0.229 0.213 0.092 0.084 0.103
0.109 0.071 0.077 0.090 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.732 1.824 -0.022 1.725 1.666 1.769 -0.099 -0.076 -0.085
0.005 0.008 0.004 0.004 0.009
2 6.792 1.847 -0.032 1.662 1.936 1.653 -0.085 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.774 1.846 -0.030 1.647 1.936 1.647 -0.073 -0.146 -0.081
0.006 0.006 0.004 0.006 0.007
4 6.703 1.829 -0.020 1.768 1.644 1.698 -0.088 -0.068 -0.087
0.008 0.005 0.004 0.006 0.005
5 6.774 1.846 -0.030 1.648 1.937 1.646 -0.073 -0.147 -0.081
0.006 0.006 0.004 0.006 0.007
6 6.704 1.829 -0.021 1.766 1.643 1.701 -0.088 -0.067 -0.088
0.007 0.005 0.004 0.006 0.005
7 6.790 1.847 -0.031 1.654 1.943 1.663 -0.074 -0.155 -0.084
0.006 0.006 0.004 0.006 0.006
8 6.784 1.844 -0.031 1.653 1.942 1.647 -0.085 -0.147 -0.068
0.007 0.006 0.004 0.006 0.006
9 6.729 1.825 -0.021 1.723 1.663 1.769 -0.099 -0.076 -0.085
0.005 0.008 0.004 0.004 0.009
10 6.792 1.848 -0.032 1.661 1.936 1.654 -0.085 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.782 1.845 -0.031 1.635 1.940 1.665 -0.070 -0.146 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.671 1.784 0.002 1.774 1.645 1.642 -0.083 -0.055 -0.060
0.006 0.005 0.002 0.003 0.004
25 6.796 1.860 -0.041 1.773 1.744 1.732 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
26 6.807 1.859 -0.043 1.744 1.756 1.766 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.860 -0.041 1.774 1.745 1.732 -0.106 -0.104 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.807 1.859 -0.043 1.743 1.757 1.766 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.792 1.859 -0.041 1.790 1.721 1.733 -0.109 -0.100 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.802 1.862 -0.044 1.741 1.742 1.776 -0.097 -0.104 -0.106
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
32 6.819 1.876 -0.051 1.809 1.664 1.785 -0.116 -0.076 -0.112
0.007 0.009 0.008 0.008 0.007
33 6.812 1.859 -0.043 1.740 1.788 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.007
34 6.814 1.875 -0.050 1.808 1.662 1.783 -0.115 -0.077 -0.111
0.007 0.009 0.007 0.008 0.007
35 6.814 1.859 -0.044 1.741 1.789 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.781 1.860 -0.040 1.779 1.690 1.761 -0.104 -0.095 -0.103
0.006 0.008 0.006 0.006 0.006
49 6.817 1.854 -0.041 1.764 1.748 1.769 -0.103 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.819 1.854 -0.042 1.767 1.757 1.760 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.856 -0.045 1.779 1.756 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.769 1.757 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.855 -0.041 1.754 1.763 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.836 1.857 -0.045 1.779 1.755 1.774 -0.109 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.754 1.762 1.763 -0.101 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.834 1.856 -0.045 1.778 1.755 1.773 -0.108 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.812 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.848 1.855 -0.046 1.781 1.766 1.782 -0.111 -0.106 -0.111
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -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 1.768 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 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.205 0.395 0.215 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.243 0.238 0.207
14 11.187 0.360 0.234 1.965 1.982 1.973 1.977 1.967 0.007
0.004 0.008 0.008 0.007 0.203 0.240 0.252
15 11.205 0.396 0.214 1.972 1.978 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.243 0.238 0.207
16 11.189 0.363 0.233 1.965 1.982 1.974 1.977 1.967 0.007
0.004 0.008 0.008 0.007 0.203 0.240 0.252
17 11.182 0.385 0.217 1.976 1.976 1.974 1.984 1.966 0.008
0.008 0.008 0.004 0.006 0.240 0.237 0.194
18 11.217 0.400 0.236 1.965 1.982 1.974 1.974 1.961 0.007
0.004 0.009 0.009 0.006 0.194 0.242 0.253
19 11.172 0.348 0.230 1.959 1.978 1.973 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.232 0.236 0.232
20 11.219 0.394 0.325 1.980 1.976 1.938 1.969 1.981 0.005
0.010 0.006 0.009 0.005 0.219 0.200 0.202
21 11.171 0.347 0.230 1.959 1.978 1.973 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.232 0.236 0.232
22 11.227 0.410 0.314 1.980 1.976 1.939 1.971 1.981 0.005
0.010 0.006 0.009 0.005 0.217 0.203 0.201
23 11.170 0.358 0.222 1.960 1.980 1.974 1.978 1.968 0.008
0.006 0.009 0.006 0.009 0.229 0.232 0.230
24 11.232 0.441 0.194 1.980 1.981 1.973 1.979 1.971 0.006
0.007 0.008 0.006 0.006 0.224 0.239 0.217
37 11.213 0.413 0.198 1.976 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.222 0.227 0.239
38 11.200 0.380 0.214 1.977 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.239 0.227 0.226
39 11.181 0.319 0.257 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.237 0.240
40 11.193 0.377 0.215 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.181 0.318 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.237 0.240
42 11.193 0.376 0.215 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.225
43 11.201 0.387 0.210 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
44 11.192 0.318 0.261 1.978 1.978 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.237 0.241 0.229
45 11.212 0.391 0.211 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.227 0.243
46 11.148 0.287 0.266 1.975 1.978 1.970 1.981 1.976 0.006
0.005 0.006 0.004 0.005 0.230 0.237 0.222
47 11.200 0.385 0.211 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
48 11.191 0.318 0.259 1.978 1.978 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.004 0.236 0.240 0.229
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 0.230 0.228 0.233
62 11.179 0.323 0.244 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 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 0.230 0.228 0.232
64 11.148 0.307 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.224 0.229
65 11.169 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 0.228 0.232
66 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.224 0.229
67 11.181 0.339 0.235 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.227
68 11.178 0.341 0.232 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 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.226
70 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 0.227 0.232 0.232
71 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 0.233 0.232 0.226
72 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 11.171 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.227
93 11.184 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 0.227
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 0.227
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 0.222
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0313
* Maximum dynamic memory allocated = 362 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.47735488 0.44402766 0.38259880 2 1 O
0.48464038 0.91850064 0.37730097 2 2 O
0.98515315 0.17123605 0.37646369 2 3 O
1.01506373 0.65901403 0.38329753 2 4 O
0.65013895 0.17121065 0.37651213 2 5 O
0.61884701 0.65954027 0.38302921 2 6 O
0.81740126 0.42798554 0.37949508 2 7 O
0.81777788 0.91257751 0.37637767 2 8 O
0.15695820 0.44379947 0.38320782 2 9 O
0.15054513 0.91854597 0.37734072 2 10 O
0.31769571 0.17270587 0.37679961 2 11 O
0.31680853 0.65620525 0.39637996 2 12 O
0.65569920 0.33625224 0.36819742 3 13 Zn
0.64925991 0.83956568 0.36721031 3 14 Zn
0.97962755 0.33643608 0.36815515 3 15 Zn
0.98605930 0.83933107 0.36718984 3 16 Zn
0.31714679 0.33636661 0.36941416 3 17 Zn
0.31768101 0.84782020 0.36717261 3 18 Zn
0.48405078 0.08709946 0.36628834 3 19 Zn
0.51368089 0.57415637 0.35260816 3 20 Zn
0.15132365 0.08714820 0.36630487 3 21 Zn
0.12493731 0.57537636 0.35293297 3 22 Zn
0.81765740 0.08552321 0.36653588 3 23 Zn
0.81835168 0.59077304 0.36894958 3 24 Zn
0.65016647 0.33571267 0.32493593 2 25 O
0.64990846 0.82659008 0.32438967 2 26 O
0.98525899 0.33589180 0.32492464 2 27 O
0.98546953 0.82640642 0.32435047 2 28 O
0.31763421 0.33691365 0.32666835 2 29 O
0.31771570 0.82794998 0.32459716 2 30 O
0.48416036 0.08126053 0.32231621 2 31 O
0.48584925 0.57940417 0.31567217 2 32 O
0.15128907 0.08111136 0.32235149 2 33 O
0.15019227 0.57920416 0.31547793 2 34 O
0.81765990 0.08088424 0.32243793 2 35 O
0.81727386 0.58475316 0.32696415 2 36 O
0.81764073 0.41353084 0.30988101 3 37 Zn
0.81775641 0.91327666 0.31009418 3 38 Zn
0.15209510 0.40027967 0.30761425 3 39 Zn
0.15036313 0.91308361 0.30960797 3 40 Zn
0.48342283 0.40045937 0.30766807 3 41 Zn
0.48504551 0.91318126 0.30962630 3 42 Zn
0.65130478 0.16417333 0.30941247 3 43 Zn
0.66344991 0.67131856 0.30673756 3 44 Zn
0.31767892 0.16435752 0.30969915 3 45 Zn
0.31818363 0.67238049 0.30651482 3 46 Zn
0.98413553 0.16415781 0.30949386 3 47 Zn
0.97174462 0.67084723 0.30700755 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
0.15310681 0.58191629 0.40145443 1 133 Al
0.47820926 0.58234079 0.40065395 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 21
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.1310 D
Electric field for dipole correction = -0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.7432 -118086.4123 -118086.4379 0.1352 -4.2485
Dipole moment in unit cell = -0.0000 0.0000 3.1678 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000876 Ry/Bohr/e
siesta: 2 -118094.4954 -118086.0735 -118086.0784 1.3129 -3.7352
Dipole moment in unit cell = 0.0000 -0.0000 -3.4122 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 3 -118086.6454 -118086.4407 -118086.4988 0.0604 -4.2531
Dipole moment in unit cell = 0.0000 -0.0000 -3.0602 D
Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e
siesta: 4 -118086.6261 -118086.4509 -118086.4651 0.0297 -4.2460
Dipole moment in unit cell = 0.0000 -0.0000 -3.1241 D
Electric field for dipole correction = -0.000000 0.000000 0.000864 Ry/Bohr/e
siesta: 5 -118086.6291 -118086.4518 -118086.4742 0.0302 -4.2528
Dipole moment in unit cell = 0.0000 -0.0000 -2.4130 D
Electric field for dipole correction = -0.000000 0.000000 0.000667 Ry/Bohr/e
siesta: 6 -118086.6156 -118086.4932 -118086.5112 0.0433 -4.3251
Dipole moment in unit cell = 0.0000 -0.0000 -2.5019 D
Electric field for dipole correction = -0.000000 0.000000 0.000692 Ry/Bohr/e
siesta: 7 -118086.6247 -118086.5083 -118086.5382 0.0212 -4.3590
Dipole moment in unit cell = 0.0000 -0.0000 -2.4620 D
Electric field for dipole correction = -0.000000 0.000000 0.000681 Ry/Bohr/e
siesta: 8 -118086.6258 -118086.5226 -118086.5393 0.0213 -4.3609
Dipole moment in unit cell = 0.0000 -0.0000 -2.9572 D
Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e
siesta: 9 -118086.6189 -118086.5744 -118086.5914 0.0090 -4.2675
Dipole moment in unit cell = 0.0000 -0.0000 -2.9355 D
Electric field for dipole correction = -0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 10 -118086.6185 -118086.5748 -118086.5922 0.0087 -4.2702
Dipole moment in unit cell = 0.0000 -0.0000 -2.8258 D
Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e
siesta: 11 -118086.6143 -118086.5971 -118086.6147 0.0056 -4.2972
Dipole moment in unit cell = 0.0000 -0.0000 -2.8367 D
Electric field for dipole correction = -0.000000 0.000000 0.000784 Ry/Bohr/e
siesta: 12 -118086.6143 -118086.5974 -118086.6155 0.0059 -4.2959
Dipole moment in unit cell = 0.0000 -0.0000 -2.8515 D
Electric field for dipole correction = -0.000000 0.000000 0.000788 Ry/Bohr/e
siesta: 13 -118086.6140 -118086.6037 -118086.6217 0.0048 -4.2938
Dipole moment in unit cell = 0.0000 -0.0000 -2.8534 D
Electric field for dipole correction = -0.000000 0.000000 0.000789 Ry/Bohr/e
siesta: 14 -118086.6140 -118086.6038 -118086.6216 0.0050 -4.2937
Dipole moment in unit cell = 0.0000 -0.0000 -2.8438 D
Electric field for dipole correction = -0.000000 0.000000 0.000786 Ry/Bohr/e
siesta: 15 -118086.6136 -118086.6077 -118086.6254 0.0025 -4.2919
Dipole moment in unit cell = 0.0000 -0.0000 -2.8412 D
Electric field for dipole correction = -0.000000 0.000000 0.000785 Ry/Bohr/e
siesta: 16 -118086.6134 -118086.6079 -118086.6260 0.0018 -4.2914
Dipole moment in unit cell = 0.0000 -0.0000 -2.8243 D
Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e
siesta: 17 -118086.6132 -118086.6111 -118086.6294 0.0004 -4.2918
Dipole moment in unit cell = 0.0000 -0.0000 -2.8245 D
Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e
siesta: E_KS(eV) = -118086.6109
siesta: Atomic forces (eV/Ang):
1 0.141845 0.245898 0.002256
2 0.020758 0.003038 0.246454
3 0.012390 -0.033691 0.052383
4 0.326738 -0.253594 0.198374
5 -0.012533 -0.052721 0.055018
6 -0.328806 -0.340802 0.286460
7 0.016577 -0.007196 0.230424
8 -0.013054 0.165470 0.181656
9 -0.151489 0.269567 -0.081792
10 -0.001723 -0.031335 0.236698
11 -0.000592 -0.208786 0.169885
12 -0.219690 -0.372384 0.884976
13 0.310398 0.008402 0.000122
14 0.000466 -0.050045 0.117583
15 -0.323515 0.007670 0.023159
16 0.023882 -0.022663 0.126496
17 0.027067 0.110174 0.000330
18 -0.022706 -0.048834 0.095884
19 0.032882 0.045674 0.042674
20 0.895718 -0.305809 -0.036198
21 -0.034575 0.030460 0.048494
22 -0.611837 -0.167454 -0.328776
23 0.001822 0.023276 0.156991
24 -0.083283 -0.226517 0.315880
25 -0.042779 0.071562 -0.011432
26 0.002525 0.042343 -0.075057
27 0.037753 0.060792 -0.003678
28 0.008435 0.079002 -0.026385
29 0.007828 0.052023 -0.222846
30 -0.003127 -0.177974 0.061200
31 0.008550 -0.019348 0.027963
32 -0.007956 0.078121 -0.702372
33 -0.002085 -0.019379 0.025335
34 -0.078298 0.089790 -0.198745
35 -0.004993 0.021435 0.044588
36 -0.006059 0.101895 -0.286033
37 0.013936 0.035353 -0.036980
38 -0.008127 0.040308 -0.001922
39 0.005072 0.076600 -0.060665
40 0.055209 0.070022 -0.010578
41 -0.032260 0.061411 -0.092047
42 -0.053493 0.062631 -0.011307
43 0.020489 0.001302 -0.071067
44 -0.080275 -0.109849 0.006073
45 -0.002914 0.017268 -0.155094
46 -0.066439 0.166997 -0.056573
47 -0.015548 0.008251 -0.068807
48 0.114918 -0.083565 -0.073719
49 -0.004469 0.206141 0.773431
50 -0.004509 -0.238029 0.542365
51 0.053233 -0.098312 -0.187430
52 0.007971 -0.191389 0.422230
53 -0.051264 -0.092089 -0.156777
54 -0.002550 -0.202795 0.424740
55 -0.020652 0.177430 0.614081
56 0.183325 -0.026282 0.113816
57 0.015088 0.173192 0.550617
58 -0.199627 -0.039387 0.091147
59 -0.001088 0.236752 0.736921
60 0.012979 0.052800 -0.332151
61 -0.012236 0.076168 0.105487
62 0.006095 -0.106299 -0.350985
63 0.026010 0.077659 0.085987
64 -0.044791 -0.022087 -0.054254
65 -0.005226 0.070830 0.091403
66 0.047760 -0.018477 -0.029692
67 -0.004015 -0.233492 -0.393429
68 -0.004218 0.152913 -0.267437
69 -0.033804 -0.245583 -0.250394
70 -0.005003 0.218388 -0.246017
71 0.041863 -0.245453 -0.258381
72 0.011477 0.239274 -0.261138
73 0.001152 -0.008552 -0.031078
74 -0.003018 0.011255 0.099987
75 -0.001879 -0.007117 -0.018103
76 0.014722 0.008026 0.135681
77 0.005158 -0.007066 -0.022933
78 -0.006618 0.005529 0.123430
79 0.001153 0.058205 0.067395
80 0.001067 -0.040012 0.058785
81 -0.002552 0.057498 0.069238
82 0.003846 -0.048727 0.072136
83 0.004027 0.057907 0.075407
84 -0.003377 -0.052868 0.082604
85 -0.001051 0.003360 0.087694
86 -0.004947 0.073486 0.013156
87 -0.002364 0.010294 0.090061
88 -0.004878 0.081206 0.027095
89 0.001285 0.001651 0.094864
90 0.006865 0.072304 0.015322
91 0.000114 -0.053192 -0.154368
92 0.003573 0.008622 -0.128561
93 0.000810 -0.047210 -0.157061
94 0.002237 0.011606 -0.126516
95 -0.001854 -0.056869 -0.163312
96 -0.006335 0.014032 -0.126145
97 0.000337 0.030510 0.157725
98 0.001339 0.011098 0.186499
99 0.000192 0.031341 0.158788
100 0.001185 0.013670 0.184542
101 0.000024 0.030173 0.158692
102 -0.000863 0.013217 0.185567
103 0.002009 -0.010416 0.034806
104 0.001904 -0.029158 0.021870
105 -0.001381 -0.009299 0.035386
106 0.000021 -0.028248 0.018432
107 -0.000284 -0.008385 0.036238
108 -0.000739 -0.027454 0.021695
109 -0.000409 -0.167439 -0.166130
110 0.000789 -0.168146 -0.185337
111 0.000270 -0.166558 -0.166392
112 -0.001020 -0.167563 -0.184651
113 -0.000932 -0.165445 -0.166827
114 -0.000688 -0.168962 -0.183598
115 -0.000934 0.057187 -0.207009
116 -0.000768 0.080652 -0.205873
117 0.000260 0.056816 -0.205869
118 -0.000958 0.078985 -0.207080
119 0.000362 0.053963 -0.207487
120 -0.000126 0.081165 -0.205157
121 -0.000055 0.070516 -0.343292
122 -0.000398 0.062370 -0.336759
123 0.000002 0.070973 -0.337807
124 0.000232 0.063542 -0.333512
125 -0.000017 0.069881 -0.351231
126 0.000398 0.061058 -0.348124
127 0.000001 -0.029215 -0.205203
128 -0.000073 -0.030976 -0.207119
129 0.000038 -0.030174 -0.210149
130 -0.000048 -0.031403 -0.209315
131 -0.000024 -0.028100 -0.196905
132 0.000058 -0.029363 -0.195513
133 0.147045 0.508412 0.091137
134 0.115624 0.508369 0.174770
----------------------------------------
Tot 0.158963 0.247624 -1.125989
----------------------------------------
Max 0.895718
Res 0.168980 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.895718 constrained
Stress-tensor-Voigt (kbar): -18.41 -16.71 -12.90 0.05 -0.52 -0.07
(Free)E + p*V (eV/cell) -118033.6706
Target enthalpy (eV/cell) -118086.6295
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 2.089 0.678 0.028 0.216 0.227 0.213 0.091 0.083 0.105
0.110 0.071 0.079 0.088 0.100
134 2.070 0.657 0.029 0.216 0.220 0.210 0.093 0.085 0.107
0.112 0.072 0.076 0.091 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.734 1.827 -0.023 1.722 1.667 1.771 -0.099 -0.075 -0.085
0.005 0.008 0.004 0.004 0.009
2 6.795 1.848 -0.032 1.660 1.935 1.659 -0.084 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.778 1.846 -0.030 1.644 1.938 1.656 -0.073 -0.147 -0.082
0.006 0.006 0.004 0.006 0.007
4 6.714 1.832 -0.023 1.775 1.650 1.700 -0.091 -0.069 -0.088
0.008 0.006 0.004 0.006 0.005
5 6.779 1.846 -0.030 1.644 1.938 1.655 -0.073 -0.147 -0.082
0.006 0.006 0.004 0.006 0.007
6 6.711 1.832 -0.023 1.770 1.650 1.698 -0.090 -0.068 -0.087
0.008 0.006 0.004 0.006 0.006
7 6.789 1.848 -0.032 1.654 1.939 1.665 -0.074 -0.155 -0.084
0.006 0.006 0.004 0.006 0.006
8 6.786 1.844 -0.031 1.654 1.940 1.650 -0.085 -0.147 -0.068
0.007 0.006 0.004 0.006 0.006
9 6.729 1.826 -0.022 1.721 1.662 1.770 -0.098 -0.075 -0.085
0.005 0.008 0.004 0.004 0.009
10 6.793 1.848 -0.032 1.658 1.934 1.659 -0.084 -0.149 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.782 1.845 -0.031 1.630 1.939 1.671 -0.069 -0.147 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.672 1.775 0.007 1.771 1.653 1.640 -0.081 -0.051 -0.061
0.007 0.005 0.002 0.002 0.004
25 6.796 1.860 -0.041 1.773 1.743 1.733 -0.106 -0.104 -0.094
0.007 0.008 0.006 0.007 0.006
26 6.805 1.859 -0.043 1.743 1.754 1.766 -0.098 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.796 1.860 -0.041 1.774 1.743 1.733 -0.106 -0.104 -0.094
0.007 0.008 0.006 0.007 0.006
28 6.806 1.859 -0.043 1.742 1.755 1.767 -0.097 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.789 1.859 -0.040 1.790 1.718 1.732 -0.109 -0.100 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.800 1.862 -0.044 1.737 1.741 1.776 -0.096 -0.104 -0.106
0.006 0.007 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.739 1.788 1.745 -0.099 -0.113 -0.098
0.006 0.008 0.005 0.008 0.006
32 6.819 1.877 -0.052 1.808 1.668 1.783 -0.116 -0.077 -0.111
0.007 0.009 0.008 0.008 0.007
33 6.811 1.859 -0.043 1.739 1.788 1.745 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.812 1.878 -0.051 1.806 1.663 1.781 -0.115 -0.078 -0.110
0.007 0.009 0.007 0.008 0.007
35 6.813 1.859 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.777 1.860 -0.039 1.779 1.687 1.759 -0.103 -0.094 -0.104
0.006 0.008 0.006 0.006 0.006
49 6.816 1.854 -0.041 1.765 1.746 1.769 -0.103 -0.102 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.767 1.756 1.759 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.836 1.856 -0.045 1.780 1.755 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.770 1.756 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.856 -0.045 1.780 1.755 1.774 -0.108 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.770 1.756 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.833 1.857 -0.045 1.778 1.753 1.774 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.814 1.855 -0.041 1.754 1.761 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.832 1.856 -0.045 1.778 1.753 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.811 1.855 -0.041 1.751 1.758 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.844 1.855 -0.045 1.778 1.767 1.780 -0.110 -0.107 -0.110
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.760 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 1.768 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 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.207 0.393 0.218 1.972 1.977 1.974 1.983 1.967 0.007
0.007 0.008 0.004 0.006 0.244 0.239 0.206
14 11.188 0.361 0.234 1.966 1.982 1.973 1.977 1.968 0.007
0.004 0.008 0.007 0.007 0.202 0.239 0.252
15 11.208 0.395 0.217 1.972 1.977 1.974 1.983 1.967 0.007
0.007 0.008 0.005 0.006 0.244 0.239 0.207
16 11.190 0.362 0.234 1.966 1.982 1.974 1.977 1.968 0.006
0.004 0.008 0.007 0.007 0.202 0.240 0.253
17 11.181 0.388 0.217 1.976 1.977 1.973 1.984 1.965 0.008
0.008 0.008 0.004 0.006 0.239 0.237 0.193
18 11.223 0.407 0.235 1.966 1.982 1.974 1.975 1.962 0.007
0.004 0.009 0.009 0.006 0.191 0.242 0.255
19 11.171 0.345 0.230 1.961 1.978 1.974 1.978 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.236 0.232
20 11.219 0.380 0.334 1.979 1.976 1.940 1.967 1.982 0.005
0.010 0.006 0.009 0.005 0.220 0.202 0.203
21 11.171 0.344 0.230 1.961 1.978 1.974 1.978 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.236 0.233
22 11.228 0.401 0.321 1.979 1.976 1.941 1.969 1.982 0.005
0.010 0.007 0.009 0.005 0.218 0.204 0.200
23 11.172 0.357 0.222 1.962 1.980 1.974 1.978 1.968 0.008
0.006 0.008 0.006 0.009 0.230 0.232 0.230
24 11.225 0.424 0.202 1.979 1.981 1.973 1.978 1.971 0.006
0.006 0.008 0.006 0.006 0.226 0.240 0.218
37 11.219 0.421 0.194 1.976 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.222 0.228 0.239
38 11.202 0.383 0.213 1.977 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.239 0.227 0.226
39 11.182 0.320 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.238 0.240
40 11.195 0.380 0.213 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.183 0.319 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.221 0.238 0.240
42 11.196 0.380 0.214 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
43 11.203 0.391 0.208 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
44 11.198 0.321 0.261 1.978 1.978 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.237 0.243 0.229
45 11.216 0.398 0.208 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.226 0.243
46 11.151 0.294 0.262 1.975 1.978 1.970 1.981 1.976 0.006
0.005 0.006 0.004 0.005 0.229 0.237 0.222
47 11.202 0.389 0.209 1.974 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.238
48 11.198 0.321 0.260 1.978 1.978 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.004 0.237 0.243 0.230
61 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.180 0.325 0.243 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.148 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.229
65 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 0.230 0.228 0.232
66 11.148 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.229
67 11.181 0.339 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.227
68 11.179 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 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 0.233 0.232 0.226
70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 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 0.233 0.232 0.226
72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.322 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
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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.227
93 11.184 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 0.227
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 0.227
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 0.222
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 364 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.47766253 0.44498099 0.38220268 2 1 O
0.48402098 0.91947950 0.37769436 2 2 O
0.98475471 0.17120223 0.37655893 2 3 O
1.01295273 0.65844151 0.38292746 2 4 O
0.65049261 0.17102952 0.37661964 2 5 O
0.62166218 0.65951953 0.38266746 2 6 O
0.81739209 0.42865906 0.38004970 2 7 O
0.81798461 0.91265900 0.37682829 2 8 O
0.15674968 0.44476508 0.38297010 2 9 O
0.15088802 0.91951740 0.37773014 2 10 O
0.31773835 0.17160655 0.37703578 2 11 O
0.31588285 0.65637302 0.39845074 2 12 O
0.65766745 0.33526461 0.36817619 3 13 Zn
0.64880697 0.84003391 0.36752412 3 14 Zn
0.97762857 0.33554038 0.36817224 3 15 Zn
0.98639996 0.83977665 0.36751572 3 16 Zn
0.31685426 0.33520267 0.36971992 3 17 Zn
0.31774765 0.84799465 0.36755753 3 18 Zn
0.48476348 0.08670314 0.36642322 3 19 Zn
0.52077763 0.57227650 0.35229952 3 20 Zn
0.15057479 0.08688015 0.36643440 3 21 Zn
0.11756212 0.57408563 0.35240890 3 22 Zn
0.81765031 0.08463679 0.36678881 3 23 Zn
0.81848730 0.59165722 0.36947171 3 24 Zn
0.65022573 0.33636206 0.32511107 2 25 O
0.64988749 0.82745524 0.32475479 2 26 O
0.98506295 0.33650505 0.32513341 2 27 O
0.98554021 0.82715496 0.32471552 2 28 O
0.31772449 0.33748011 0.32713022 2 29 O
0.31764193 0.82810766 0.32468461 2 30 O
0.48449202 0.08169688 0.32244443 2 31 O
0.48638780 0.57955513 0.31533521 2 32 O
0.15093897 0.08151463 0.32247237 2 33 O
0.14949684 0.57898088 0.31490856 2 34 O
0.81769305 0.08086141 0.32259289 2 35 O
0.81701858 0.58517674 0.32762511 2 36 O
0.81754476 0.41450401 0.30992436 3 37 Zn
0.81768583 0.91318612 0.31023576 3 38 Zn
0.15212722 0.40061107 0.30763450 3 39 Zn
0.15046868 0.91297228 0.30960931 3 40 Zn
0.48355010 0.40107274 0.30773321 3 41 Zn
0.48503533 0.91307863 0.30963856 3 42 Zn
0.65143297 0.16440961 0.30950746 3 43 Zn
0.66319472 0.67192155 0.30691561 3 44 Zn
0.31767963 0.16471349 0.30988384 3 45 Zn
0.31850692 0.67199425 0.30690200 3 46 Zn
0.98399787 0.16430502 0.30956416 3 47 Zn
0.97134451 0.67199636 0.30711859 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
0.15165147 0.58268683 0.40103163 1 133 Al
0.47983954 0.58276294 0.40022835 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.8159 D
Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.8993 -118086.6097 -118086.6283 0.1042 -4.2374
Dipole moment in unit cell = -0.0000 0.0000 1.4194 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 2 -118091.5895 -118086.5095 -118086.5162 1.2743 -3.8923
Dipole moment in unit cell = 0.0000 -0.0000 -3.4067 D
Electric field for dipole correction = -0.000000 0.000000 0.000942 Ry/Bohr/e
siesta: 3 -118086.8460 -118086.6311 -118086.6799 0.0628 -4.2410
Dipole moment in unit cell = 0.0000 -0.0000 -3.0078 D
Electric field for dipole correction = -0.000000 0.000000 0.000831 Ry/Bohr/e
siesta: 4 -118086.8274 -118086.6487 -118086.6620 0.0384 -4.2269
Dipole moment in unit cell = 0.0000 -0.0000 -2.8625 D
Electric field for dipole correction = -0.000000 0.000000 0.000791 Ry/Bohr/e
siesta: 5 -118086.8225 -118086.6600 -118086.6747 0.0359 -4.2338
Dipole moment in unit cell = 0.0000 -0.0000 -2.4060 D
Electric field for dipole correction = -0.000000 0.000000 0.000665 Ry/Bohr/e
siesta: 6 -118086.8248 -118086.7229 -118086.7390 0.0181 -4.3187
Dipole moment in unit cell = 0.0000 -0.0000 -2.3730 D
Electric field for dipole correction = -0.000000 0.000000 0.000656 Ry/Bohr/e
siesta: 7 -118086.8259 -118086.7292 -118086.7442 0.0165 -4.3170
Dipole moment in unit cell = 0.0000 -0.0000 -2.9850 D
Electric field for dipole correction = -0.000000 0.000000 0.000825 Ry/Bohr/e
siesta: 8 -118086.8178 -118086.7755 -118086.7907 0.0073 -4.2362
Dipole moment in unit cell = 0.0000 -0.0000 -2.9198 D
Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 9 -118086.8176 -118086.7800 -118086.7941 0.0077 -4.2321
Dipole moment in unit cell = 0.0000 -0.0000 -2.7871 D
Electric field for dipole correction = -0.000000 0.000000 0.000770 Ry/Bohr/e
siesta: 10 -118086.8138 -118086.7959 -118086.8102 0.0067 -4.2496
Dipole moment in unit cell = 0.0000 -0.0000 -2.8014 D
Electric field for dipole correction = -0.000000 0.000000 0.000774 Ry/Bohr/e
siesta: 11 -118086.8141 -118086.8004 -118086.8155 0.0030 -4.2614
Dipole moment in unit cell = 0.0000 -0.0000 -2.8040 D
Electric field for dipole correction = -0.000000 0.000000 0.000775 Ry/Bohr/e
siesta: 12 -118086.8140 -118086.8014 -118086.8158 0.0036 -4.2647
Dipole moment in unit cell = 0.0000 -0.0000 -2.8334 D
Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e
siesta: 13 -118086.8135 -118086.8060 -118086.8204 0.0013 -4.2568
Dipole moment in unit cell = 0.0000 -0.0000 -2.8342 D
Electric field for dipole correction = -0.000000 0.000000 0.000783 Ry/Bohr/e
siesta: 14 -118086.8136 -118086.8066 -118086.8210 0.0011 -4.2566
Dipole moment in unit cell = 0.0000 -0.0000 -2.8245 D
Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e
siesta: 15 -118086.8136 -118086.8097 -118086.8241 0.0006 -4.2566
Dipole moment in unit cell = 0.0000 -0.0000 -2.8250 D
Electric field for dipole correction = -0.000000 0.000000 0.000781 Ry/Bohr/e
siesta: 16 -118086.8136 -118086.8099 -118086.8243 0.0006 -4.2570
Dipole moment in unit cell = 0.0000 -0.0000 -2.8169 D
Electric field for dipole correction = -0.000000 0.000000 0.000779 Ry/Bohr/e
siesta: 17 -118086.8135 -118086.8116 -118086.8260 0.0002 -4.2574
Dipole moment in unit cell = 0.0000 -0.0000 -2.8166 D
Electric field for dipole correction = -0.000000 0.000000 0.000779 Ry/Bohr/e
siesta: E_KS(eV) = -118086.8117
siesta: Atomic forces (eV/Ang):
1 0.150308 0.218863 0.093640
2 0.135104 -0.215505 0.276568
3 0.010096 -0.089639 0.078027
4 0.437462 -0.110553 0.315548
5 -0.008951 -0.085151 0.077026
6 -0.555323 -0.297015 0.471462
7 0.000191 -0.047591 0.193473
8 -0.076069 0.059914 0.176326
9 -0.161389 0.272622 -0.128594
10 -0.050080 -0.247952 0.247442
11 -0.005862 -0.158808 0.179147
12 0.068487 -0.494685 0.804052
13 0.445547 0.087680 0.043282
14 0.040560 0.049278 0.080279
15 -0.438311 0.123304 0.058741
16 0.021291 0.040427 0.072367
17 0.048486 0.177978 -0.068932
18 -0.079927 -0.006524 -0.036554
19 -0.085547 0.218278 0.063670
20 0.693742 -0.570630 -0.414212
21 0.092184 0.173475 0.070315
22 -0.375994 -0.439147 -0.496336
23 0.008897 0.040145 0.238402
24 -0.120836 -0.236221 0.316774
25 -0.016381 0.091890 -0.051315
26 -0.006325 -0.057625 -0.142393
27 0.028736 0.088587 -0.065684
28 0.013806 0.018437 -0.082162
29 0.001527 0.059681 -0.385622
30 0.006775 -0.178437 0.145251
31 -0.029574 -0.078106 -0.011741
32 0.028961 0.088237 -0.364808
33 0.039510 -0.074752 -0.012636
34 -0.104864 0.169343 0.118756
35 -0.012536 0.033468 0.021225
36 0.012887 0.129219 -0.454790
37 0.036277 -0.037157 -0.054943
38 0.000198 0.097309 0.005022
39 0.066322 -0.041919 -0.040659
40 0.052136 0.154065 0.000866
41 -0.135666 -0.058196 -0.110592
42 -0.065886 0.144755 -0.005196
43 0.029274 -0.008124 -0.109606
44 0.017239 -0.090685 -0.102160
45 -0.003026 0.018809 -0.164423
46 -0.141573 0.237763 -0.242763
47 -0.020805 0.015333 -0.093380
48 0.074398 -0.232891 -0.182130
49 -0.005800 0.217527 0.820058
50 -0.003295 -0.248411 0.598810
51 0.050450 -0.131169 -0.186217
52 -0.000601 -0.190950 0.445455
53 -0.047743 -0.114573 -0.124165
54 0.004846 -0.202390 0.451416
55 -0.014309 0.184034 0.642470
56 0.215583 -0.012243 0.217047
57 0.009190 0.179268 0.575377
58 -0.239173 -0.020720 0.165695
59 -0.001486 0.236772 0.773912
60 0.018350 0.063446 -0.173912
61 -0.013259 0.078887 0.109795
62 0.005053 -0.094278 -0.357345
63 0.020364 0.086934 0.093757
64 -0.068659 -0.008564 -0.038013
65 0.001406 0.080218 0.098221
66 0.072069 -0.006482 -0.002083
67 -0.004393 -0.239294 -0.389797
68 -0.003663 0.120500 -0.258139
69 -0.021552 -0.250725 -0.251751
70 -0.007034 0.218369 -0.256932
71 0.030312 -0.252514 -0.260181
72 0.013337 0.236983 -0.268134
73 0.001323 -0.009185 -0.029631
74 -0.002833 0.009656 0.103278
75 -0.000449 -0.008036 -0.017831
76 0.019421 0.006180 0.131595
77 0.003584 -0.007968 -0.022353
78 -0.011724 0.004169 0.120719
79 0.001481 0.058544 0.064707
80 0.000867 -0.035815 0.055589
81 -0.005382 0.058010 0.071999
82 0.003445 -0.047973 0.073935
83 0.006602 0.058465 0.078349
84 -0.002718 -0.052152 0.084278
85 -0.000263 0.002809 0.087303
86 -0.002767 0.073067 0.012505
87 -0.002296 0.011304 0.091713
88 -0.004541 0.081201 0.033128
89 0.000428 0.001054 0.094696
90 0.004357 0.071775 0.015088
91 0.001965 -0.051988 -0.153905
92 0.005388 0.008137 -0.129162
93 0.000781 -0.047307 -0.159419
94 0.002172 0.011382 -0.127397
95 -0.003674 -0.055307 -0.162940
96 -0.008099 0.013571 -0.126616
97 0.000314 0.030361 0.157577
98 0.001276 0.011035 0.185870
99 -0.000065 0.031476 0.159344
100 0.000667 0.013846 0.184744
101 0.000282 0.030336 0.159237
102 -0.000269 0.013407 0.185684
103 0.002047 -0.010511 0.035348
104 0.001927 -0.029045 0.022298
105 -0.001007 -0.009582 0.034996
106 0.000396 -0.028138 0.018156
107 -0.000662 -0.008626 0.035995
108 -0.001109 -0.027336 0.021439
109 -0.000720 -0.167618 -0.166174
110 0.000499 -0.168192 -0.185039
111 0.000594 -0.166738 -0.166446
112 -0.000688 -0.167566 -0.184422
113 -0.000948 -0.165464 -0.167003
114 -0.000737 -0.168740 -0.183803
115 -0.000631 0.057338 -0.207193
116 -0.000502 0.080634 -0.205994
117 -0.000092 0.056983 -0.206042
118 -0.001243 0.078938 -0.207181
119 0.000410 0.054070 -0.207247
120 -0.000112 0.081047 -0.204846
121 0.000020 0.070458 -0.343262
122 -0.000309 0.062386 -0.336789
123 0.000007 0.070964 -0.337662
124 0.000231 0.063557 -0.333482
125 -0.000129 0.069846 -0.351194
126 0.000309 0.061057 -0.348142
127 0.000008 -0.029242 -0.205242
128 -0.000066 -0.030991 -0.207156
129 0.000038 -0.030179 -0.210176
130 -0.000045 -0.031393 -0.209358
131 -0.000031 -0.028121 -0.196942
132 0.000048 -0.029377 -0.195551
133 0.351582 0.469554 0.101239
134 -0.243508 0.666311 0.260745
----------------------------------------
Tot 0.190316 -0.187485 -1.062678
----------------------------------------
Max 0.820058
Res 0.181904 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.804052 constrained
Stress-tensor-Voigt (kbar): -18.18 -16.86 -12.50 0.03 -0.48 -0.09
(Free)E + p*V (eV/cell) -118034.3908
Target enthalpy (eV/cell) -118086.8261
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 2.063 0.651 0.029 0.215 0.220 0.209 0.092 0.083 0.108
0.113 0.072 0.078 0.090 0.102
134 2.060 0.648 0.029 0.214 0.215 0.207 0.093 0.086 0.111
0.114 0.072 0.076 0.091 0.104
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.737 1.830 -0.024 1.720 1.668 1.772 -0.099 -0.074 -0.086
0.005 0.008 0.004 0.004 0.009
2 6.796 1.848 -0.033 1.658 1.933 1.663 -0.084 -0.149 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.782 1.845 -0.031 1.641 1.939 1.663 -0.072 -0.148 -0.083
0.006 0.006 0.004 0.006 0.007
4 6.725 1.834 -0.026 1.781 1.658 1.703 -0.094 -0.071 -0.089
0.008 0.006 0.004 0.006 0.006
5 6.783 1.845 -0.031 1.641 1.939 1.663 -0.072 -0.148 -0.083
0.006 0.006 0.004 0.006 0.007
6 6.718 1.835 -0.025 1.773 1.658 1.696 -0.092 -0.069 -0.087
0.008 0.006 0.004 0.006 0.006
7 6.787 1.849 -0.032 1.654 1.935 1.667 -0.074 -0.154 -0.085
0.006 0.006 0.004 0.006 0.006
8 6.787 1.844 -0.031 1.656 1.939 1.652 -0.085 -0.148 -0.069
0.007 0.006 0.004 0.006 0.006
9 6.729 1.826 -0.022 1.719 1.663 1.770 -0.098 -0.074 -0.084
0.005 0.008 0.004 0.004 0.009
10 6.794 1.849 -0.033 1.656 1.933 1.663 -0.084 -0.148 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.782 1.846 -0.031 1.626 1.939 1.676 -0.069 -0.147 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.669 1.767 0.011 1.765 1.664 1.630 -0.078 -0.048 -0.060
0.007 0.004 0.002 0.001 0.004
25 6.796 1.861 -0.042 1.773 1.742 1.735 -0.107 -0.104 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.804 1.860 -0.043 1.743 1.752 1.766 -0.097 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.794 1.860 -0.041 1.773 1.740 1.734 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.804 1.860 -0.043 1.741 1.753 1.767 -0.097 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.786 1.859 -0.040 1.790 1.715 1.731 -0.108 -0.099 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.798 1.862 -0.043 1.734 1.741 1.775 -0.095 -0.104 -0.105
0.006 0.007 0.006 0.008 0.006
31 6.810 1.859 -0.043 1.738 1.787 1.745 -0.099 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
32 6.819 1.878 -0.053 1.808 1.673 1.780 -0.116 -0.079 -0.111
0.007 0.009 0.007 0.008 0.008
33 6.810 1.859 -0.043 1.738 1.787 1.745 -0.099 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.809 1.880 -0.052 1.804 1.664 1.777 -0.114 -0.079 -0.110
0.007 0.009 0.007 0.008 0.007
35 6.812 1.859 -0.043 1.737 1.789 1.747 -0.098 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.774 1.861 -0.039 1.779 1.686 1.756 -0.103 -0.094 -0.105
0.006 0.007 0.006 0.006 0.006
49 6.815 1.854 -0.041 1.765 1.744 1.770 -0.103 -0.102 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.816 1.855 -0.041 1.766 1.755 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.835 1.856 -0.045 1.780 1.754 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.770 1.755 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.835 1.856 -0.045 1.780 1.754 1.774 -0.108 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.770 1.755 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.831 1.857 -0.045 1.778 1.751 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.855 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.855 -0.041 1.750 1.758 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.007 0.007
60 6.841 1.855 -0.044 1.775 1.767 1.778 -0.109 -0.108 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.760 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 1.768 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 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.210 0.392 0.222 1.972 1.977 1.974 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.246 0.239 0.205
14 11.189 0.361 0.234 1.967 1.982 1.973 1.978 1.968 0.006
0.004 0.008 0.007 0.007 0.201 0.239 0.253
15 11.211 0.393 0.221 1.973 1.977 1.974 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.246 0.240 0.206
16 11.190 0.361 0.234 1.967 1.982 1.974 1.978 1.968 0.006
0.004 0.008 0.007 0.007 0.201 0.239 0.254
17 11.180 0.390 0.216 1.976 1.977 1.973 1.985 1.965 0.008
0.008 0.008 0.004 0.006 0.238 0.236 0.192
18 11.228 0.413 0.234 1.966 1.982 1.974 1.975 1.962 0.007
0.004 0.009 0.009 0.006 0.189 0.242 0.256
19 11.169 0.341 0.232 1.963 1.978 1.974 1.978 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.237 0.233
20 11.218 0.364 0.344 1.978 1.975 1.943 1.966 1.982 0.006
0.010 0.006 0.008 0.005 0.222 0.204 0.204
21 11.170 0.342 0.231 1.963 1.978 1.974 1.979 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.237 0.233
22 11.229 0.390 0.328 1.979 1.976 1.944 1.967 1.983 0.005
0.010 0.007 0.009 0.005 0.219 0.206 0.201
23 11.173 0.356 0.223 1.963 1.980 1.974 1.979 1.969 0.008
0.006 0.008 0.006 0.008 0.231 0.233 0.230
24 11.216 0.405 0.211 1.979 1.981 1.973 1.977 1.971 0.006
0.006 0.008 0.006 0.006 0.228 0.241 0.218
37 11.225 0.430 0.190 1.976 1.980 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.239
38 11.205 0.385 0.212 1.978 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.240 0.228 0.225
39 11.184 0.320 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.238 0.240
40 11.197 0.384 0.211 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.224
41 11.185 0.320 0.258 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.221 0.239 0.240
42 11.198 0.384 0.212 1.977 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.204 0.394 0.207 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.224 0.238
44 11.205 0.324 0.262 1.978 1.978 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.238 0.244 0.230
45 11.220 0.406 0.204 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.225 0.226 0.243
46 11.154 0.302 0.258 1.974 1.979 1.970 1.981 1.975 0.006
0.005 0.006 0.004 0.006 0.229 0.238 0.221
47 11.203 0.392 0.207 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.225 0.238
48 11.205 0.323 0.262 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.237 0.245 0.230
61 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.181 0.326 0.243 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.148 0.309 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.229
65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.147 0.309 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.229
67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.235 0.227
68 11.179 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 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 0.233 0.232 0.226
70 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 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 0.233 0.232 0.226
72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.231 0.233 0.231
87 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
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 0.322 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 367 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.47797017 0.44593431 0.38180657 2 1 O
0.48340159 0.92045836 0.37808774 2 2 O
0.98435626 0.17116842 0.37665417 2 3 O
1.01084172 0.65786899 0.38255740 2 4 O
0.65084626 0.17084839 0.37672715 2 5 O
0.62447735 0.65949879 0.38230570 2 6 O
0.81738291 0.42933257 0.38060431 2 7 O
0.81819134 0.91274049 0.37727891 2 8 O
0.15654116 0.44573070 0.38273238 2 9 O
0.15123090 0.92048883 0.37811956 2 10 O
0.31778098 0.17050723 0.37727194 2 11 O
0.31495717 0.65654079 0.40052151 2 12 O
0.65963571 0.33427699 0.36815497 3 13 Zn
0.64835402 0.84050213 0.36783794 3 14 Zn
0.97562960 0.33464468 0.36818932 3 15 Zn
0.98674063 0.84022223 0.36784159 3 16 Zn
0.31656173 0.33403873 0.37002568 3 17 Zn
0.31781430 0.84816910 0.36794244 3 18 Zn
0.48547617 0.08630682 0.36655809 3 19 Zn
0.52787437 0.57039664 0.35199089 3 20 Zn
0.14982593 0.08661210 0.36656393 3 21 Zn
0.11018694 0.57279491 0.35188484 3 22 Zn
0.81764322 0.08375038 0.36704174 3 23 Zn
0.81862292 0.59254140 0.36999383 3 24 Zn
0.65028500 0.33701144 0.32528620 2 25 O
0.64986651 0.82832041 0.32511991 2 26 O
0.98486692 0.33711829 0.32534218 2 27 O
0.98561089 0.82790350 0.32508057 2 28 O
0.31781477 0.33804657 0.32759209 2 29 O
0.31756817 0.82826535 0.32477205 2 30 O
0.48482368 0.08213323 0.32257264 2 31 O
0.48692635 0.57970609 0.31499824 2 32 O
0.15058887 0.08191789 0.32259325 2 33 O
0.14880141 0.57875761 0.31433919 2 34 O
0.81772620 0.08083858 0.32274786 2 35 O
0.81676331 0.58560032 0.32828607 2 36 O
0.81744879 0.41547718 0.30996771 3 37 Zn
0.81761526 0.91309558 0.31037734 3 38 Zn
0.15215934 0.40094248 0.30765475 3 39 Zn
0.15057423 0.91286095 0.30961065 3 40 Zn
0.48367737 0.40168611 0.30779835 3 41 Zn
0.48502515 0.91297599 0.30965081 3 42 Zn
0.65156115 0.16464588 0.30960245 3 43 Zn
0.66293953 0.67252453 0.30709365 3 44 Zn
0.31768033 0.16506946 0.31006853 3 45 Zn
0.31883020 0.67160802 0.30728918 3 46 Zn
0.98386021 0.16445224 0.30963446 3 47 Zn
0.97094439 0.67314548 0.30722962 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
0.15019612 0.58345737 0.40060883 1 133 Al
0.48146983 0.58318509 0.39980275 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.5342 D
Electric field for dipole correction = -0.000000 0.000000 0.000977 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.9838 -118086.7156 -118086.7301 0.0760 -4.2474
Dipole moment in unit cell = 0.0000 -0.0000 -0.4443 D
Electric field for dipole correction = -0.000000 0.000000 0.000123 Ry/Bohr/e
siesta: 2 -118089.0618 -118086.7667 -118086.7747 1.3220 -3.9871
Dipole moment in unit cell = 0.0000 -0.0000 -3.3472 D
Electric field for dipole correction = -0.000000 0.000000 0.000925 Ry/Bohr/e
siesta: 3 -118086.9572 -118086.7321 -118086.7804 0.0552 -4.2426
Dipole moment in unit cell = 0.0000 -0.0000 -2.9506 D
Electric field for dipole correction = -0.000000 0.000000 0.000816 Ry/Bohr/e
siesta: 4 -118086.9363 -118086.7629 -118086.7746 0.0298 -4.2167
Dipole moment in unit cell = 0.0000 -0.0000 -2.9736 D
Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e
siesta: 5 -118086.9336 -118086.7679 -118086.7814 0.0286 -4.2296
Dipole moment in unit cell = 0.0000 -0.0000 -2.6561 D
Electric field for dipole correction = -0.000000 0.000000 0.000734 Ry/Bohr/e
siesta: 6 -118086.9437 -118086.8524 -118086.8658 0.0291 -4.2897
Dipole moment in unit cell = 0.0000 -0.0000 -2.5896 D
Electric field for dipole correction = -0.000000 0.000000 0.000716 Ry/Bohr/e
siesta: 7 -118086.9399 -118086.8533 -118086.8646 0.0186 -4.2821
Dipole moment in unit cell = 0.0000 -0.0000 -2.7060 D
Electric field for dipole correction = -0.000000 0.000000 0.000748 Ry/Bohr/e
siesta: 8 -118086.9320 -118086.8627 -118086.8759 0.0135 -4.2519
Dipole moment in unit cell = 0.0000 -0.0000 -2.9893 D
Electric field for dipole correction = -0.000000 0.000000 0.000826 Ry/Bohr/e
siesta: 9 -118086.9289 -118086.8956 -118086.9094 0.0114 -4.2040
Dipole moment in unit cell = 0.0000 -0.0000 -3.0151 D
Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 10 -118086.9276 -118086.9001 -118086.9136 0.0052 -4.2151
Dipole moment in unit cell = 0.0000 -0.0000 -2.8666 D
Electric field for dipole correction = -0.000000 0.000000 0.000792 Ry/Bohr/e
siesta: 11 -118086.9257 -118086.9130 -118086.9266 0.0035 -4.2419
Dipole moment in unit cell = 0.0000 -0.0000 -2.8682 D
Electric field for dipole correction = -0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 12 -118086.9257 -118086.9132 -118086.9269 0.0030 -4.2429
Dipole moment in unit cell = 0.0000 -0.0000 -2.9183 D
Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 13 -118086.9252 -118086.9182 -118086.9318 0.0011 -4.2356
Dipole moment in unit cell = 0.0000 -0.0000 -2.9190 D
Electric field for dipole correction = -0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 14 -118086.9252 -118086.9184 -118086.9321 0.0010 -4.2360
Dipole moment in unit cell = 0.0000 -0.0000 -2.9047 D
Electric field for dipole correction = -0.000000 0.000000 0.000803 Ry/Bohr/e
siesta: 15 -118086.9252 -118086.9220 -118086.9356 0.0005 -4.2370
Dipole moment in unit cell = 0.0000 -0.0000 -2.9051 D
Electric field for dipole correction = -0.000000 0.000000 0.000803 Ry/Bohr/e
siesta: 16 -118086.9252 -118086.9220 -118086.9357 0.0005 -4.2371
Dipole moment in unit cell = 0.0000 -0.0000 -2.9028 D
Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: 17 -118086.9251 -118086.9238 -118086.9375 0.0002 -4.2376
Dipole moment in unit cell = 0.0000 -0.0000 -2.9031 D
Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: E_KS(eV) = -118086.9240
siesta: Atomic forces (eV/Ang):
1 0.145855 0.208717 0.153968
2 0.242552 -0.438638 0.269589
3 0.008284 -0.150642 0.105292
4 0.506721 0.029379 0.468678
5 -0.005501 -0.120602 0.100490
6 -0.740238 -0.223375 0.681445
7 -0.017082 -0.097898 0.108977
8 -0.138306 -0.045699 0.208326
9 -0.197811 0.274259 -0.153461
10 -0.094168 -0.465883 0.222996
11 -0.010428 -0.114286 0.191285
12 0.321436 -0.673824 0.618993
13 0.425759 0.099739 0.093116
14 0.079448 0.156547 0.001129
15 -0.386314 0.182904 0.103574
16 0.024989 0.103891 -0.020921
17 0.072293 0.152480 -0.167174
18 -0.133917 0.033835 -0.212657
19 -0.209005 0.389689 0.071765
20 0.492114 -0.601492 -0.869781
21 0.209948 0.315216 0.084538
22 -0.474457 -0.709654 -0.873179
23 0.019044 -0.011472 0.268422
24 -0.153324 -0.222446 0.184839
25 0.012967 0.108027 -0.095860
26 -0.014847 -0.163255 -0.197317
27 0.016117 0.112385 -0.133646
28 0.019438 -0.047185 -0.122293
29 -0.004338 0.059875 -0.560901
30 0.016295 -0.176660 0.222355
31 -0.069260 -0.132984 -0.047783
32 0.086846 0.087267 -0.032659
33 0.083486 -0.127823 -0.047884
34 -0.148137 0.255630 0.392779
35 -0.020433 0.046572 0.003921
36 0.030953 0.140143 -0.678730
37 0.069469 -0.014689 -0.061304
38 0.016913 0.164549 0.015024
39 0.127843 -0.165111 -0.018115
40 0.045669 0.232784 0.011133
41 -0.244472 -0.192839 -0.121212
42 -0.076915 0.221754 -0.000613
43 0.034209 -0.016068 -0.154137
44 0.102078 -0.058473 -0.228694
45 -0.003010 0.038746 -0.128875
46 -0.213659 0.309281 -0.480361
47 -0.027355 0.013673 -0.119041
48 0.018125 -0.290232 -0.291679
49 -0.007197 0.228221 0.866742
50 -0.002211 -0.257717 0.653434
51 0.047264 -0.165743 -0.187557
52 -0.009395 -0.189512 0.468779
53 -0.043550 -0.138719 -0.094876
54 0.012512 -0.201027 0.478100
55 -0.007505 0.189860 0.671113
56 0.248743 0.003411 0.312919
57 0.002901 0.184471 0.600550
58 -0.280302 0.000372 0.236323
59 -0.001891 0.235512 0.807810
60 0.024223 0.075131 -0.038492
61 -0.014286 0.081442 0.113839
62 0.003906 -0.081265 -0.361870
63 0.014373 0.096203 0.101501
64 -0.092833 0.004743 -0.019101
65 0.008447 0.089521 0.105019
66 0.096804 0.005626 0.029507
67 -0.004902 -0.243610 -0.385071
68 -0.003079 0.086064 -0.247638
69 -0.008180 -0.254492 -0.252566
70 -0.008765 0.216925 -0.267402
71 0.017725 -0.258200 -0.261499
72 0.014889 0.233301 -0.274734
73 0.001479 -0.009743 -0.027946
74 -0.002650 0.007865 0.105946
75 0.001094 -0.008903 -0.017474
76 0.024248 0.004317 0.126614
77 0.001921 -0.008871 -0.021733
78 -0.016868 0.002768 0.117110
79 0.001801 0.058519 0.061367
80 0.000662 -0.031168 0.051988
81 -0.008380 0.058161 0.074484
82 0.003008 -0.046923 0.075471
83 0.009284 0.058676 0.081002
84 -0.002035 -0.051058 0.085702
85 0.000603 0.002517 0.086854
86 -0.000492 0.072346 0.012254
87 -0.002225 0.012664 0.093436
88 -0.004204 0.080900 0.039739
89 -0.000509 0.000717 0.094456
90 0.001741 0.070939 0.015264
91 0.003942 -0.050513 -0.152989
92 0.007285 0.007423 -0.129632
93 0.000750 -0.047188 -0.161547
94 0.002107 0.010899 -0.128215
95 -0.005624 -0.053480 -0.162143
96 -0.009930 0.012883 -0.126956
97 0.000277 0.030125 0.157406
98 0.001199 0.011060 0.184989
99 -0.000321 0.031590 0.159956
100 0.000080 0.014089 0.184764
101 0.000562 0.030446 0.159816
102 0.000348 0.013664 0.185599
103 0.002065 -0.010645 0.035801
104 0.001943 -0.028862 0.022715
105 -0.000601 -0.009944 0.034446
106 0.000788 -0.027927 0.017841
107 -0.001079 -0.008962 0.035611
108 -0.001527 -0.027126 0.021159
109 -0.001047 -0.167831 -0.166236
110 0.000190 -0.168250 -0.184603
111 0.000935 -0.166956 -0.166524
112 -0.000335 -0.167575 -0.184057
113 -0.000960 -0.165508 -0.167225
114 -0.000784 -0.168509 -0.183906
115 -0.000307 0.057601 -0.207323
116 -0.000226 0.080513 -0.206087
117 -0.000462 0.057277 -0.206167
118 -0.001538 0.078787 -0.207239
119 0.000462 0.054287 -0.206922
120 -0.000097 0.080827 -0.204478
121 0.000119 0.070365 -0.343314
122 -0.000207 0.062417 -0.336905
123 0.000005 0.070894 -0.337600
124 0.000251 0.063587 -0.333540
125 -0.000226 0.069759 -0.351242
126 0.000214 0.061096 -0.348254
127 0.000016 -0.029268 -0.205183
128 -0.000059 -0.030988 -0.207105
129 0.000038 -0.030183 -0.210105
130 -0.000043 -0.031364 -0.209314
131 -0.000039 -0.028141 -0.196883
132 0.000038 -0.029374 -0.195501
133 0.631225 0.447304 0.149372
134 -0.674241 0.830993 0.401955
----------------------------------------
Tot -0.182770 -0.510351 -1.802045
----------------------------------------
Max 0.873179
Res 0.214845 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.873179 constrained
Stress-tensor-Voigt (kbar): -17.88 -16.95 -12.12 -0.01 -0.40 -0.12
(Free)E + p*V (eV/cell) -118035.1490
Target enthalpy (eV/cell) -118086.9377
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 2.044 0.631 0.029 0.214 0.217 0.204 0.093 0.083 0.111
0.115 0.073 0.079 0.090 0.104
134 2.056 0.645 0.028 0.213 0.212 0.203 0.093 0.086 0.116
0.115 0.071 0.077 0.091 0.104
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.739 1.832 -0.025 1.718 1.669 1.772 -0.099 -0.073 -0.086
0.005 0.008 0.004 0.004 0.009
2 6.797 1.849 -0.033 1.656 1.931 1.667 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.786 1.844 -0.031 1.639 1.939 1.669 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
4 6.738 1.837 -0.030 1.788 1.666 1.706 -0.097 -0.072 -0.091
0.008 0.006 0.004 0.007 0.006
5 6.786 1.844 -0.031 1.639 1.939 1.670 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
6 6.725 1.837 -0.028 1.777 1.666 1.694 -0.094 -0.070 -0.087
0.008 0.006 0.004 0.006 0.006
7 6.785 1.850 -0.032 1.654 1.930 1.669 -0.073 -0.154 -0.085
0.005 0.006 0.004 0.005 0.006
8 6.789 1.844 -0.031 1.658 1.937 1.654 -0.085 -0.148 -0.069
0.007 0.006 0.004 0.006 0.006
9 6.729 1.826 -0.022 1.717 1.664 1.768 -0.097 -0.074 -0.084
0.005 0.008 0.004 0.004 0.009
10 6.795 1.849 -0.033 1.654 1.931 1.667 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.782 1.846 -0.031 1.623 1.937 1.680 -0.068 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.661 1.759 0.016 1.756 1.677 1.612 -0.074 -0.048 -0.056
0.007 0.004 0.002 0.001 0.004
25 6.795 1.861 -0.042 1.772 1.741 1.736 -0.107 -0.104 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.802 1.860 -0.043 1.742 1.750 1.766 -0.097 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.793 1.861 -0.041 1.772 1.738 1.735 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.802 1.860 -0.043 1.740 1.751 1.768 -0.096 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.782 1.859 -0.039 1.789 1.711 1.731 -0.108 -0.098 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.795 1.863 -0.043 1.732 1.740 1.774 -0.094 -0.104 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.808 1.859 -0.043 1.737 1.786 1.744 -0.099 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
32 6.819 1.879 -0.054 1.806 1.680 1.776 -0.116 -0.082 -0.110
0.007 0.009 0.007 0.008 0.008
33 6.808 1.859 -0.043 1.737 1.786 1.744 -0.099 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.806 1.881 -0.053 1.802 1.666 1.773 -0.113 -0.080 -0.109
0.007 0.009 0.007 0.008 0.007
35 6.810 1.859 -0.043 1.735 1.788 1.747 -0.098 -0.113 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.770 1.863 -0.039 1.780 1.684 1.752 -0.103 -0.093 -0.105
0.006 0.007 0.006 0.007 0.006
49 6.815 1.854 -0.041 1.765 1.742 1.770 -0.103 -0.102 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.766 1.754 1.758 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.835 1.856 -0.045 1.781 1.753 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.771 1.754 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.781 1.753 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.770 1.754 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.829 1.857 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.828 1.857 -0.045 1.776 1.749 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.808 1.856 -0.040 1.749 1.757 1.762 -0.100 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.838 1.854 -0.044 1.773 1.768 1.776 -0.108 -0.108 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.212 0.390 0.225 1.973 1.977 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.247 0.240 0.205
14 11.189 0.361 0.234 1.968 1.982 1.974 1.978 1.969 0.006
0.004 0.008 0.007 0.007 0.201 0.239 0.253
15 11.213 0.391 0.224 1.973 1.977 1.974 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.247 0.240 0.206
16 11.191 0.361 0.235 1.967 1.982 1.974 1.978 1.969 0.006
0.004 0.008 0.007 0.007 0.200 0.239 0.254
17 11.179 0.391 0.215 1.976 1.977 1.973 1.985 1.965 0.008
0.008 0.008 0.004 0.006 0.237 0.235 0.191
18 11.233 0.419 0.233 1.966 1.982 1.974 1.976 1.963 0.007
0.004 0.009 0.009 0.006 0.187 0.242 0.257
19 11.168 0.338 0.233 1.964 1.978 1.974 1.979 1.968 0.008
0.006 0.008 0.006 0.008 0.230 0.237 0.233
20 11.218 0.347 0.353 1.977 1.975 1.946 1.966 1.982 0.005
0.010 0.007 0.008 0.005 0.224 0.207 0.207
21 11.169 0.339 0.232 1.964 1.978 1.974 1.979 1.968 0.008
0.006 0.008 0.006 0.008 0.231 0.237 0.233
22 11.230 0.378 0.335 1.978 1.976 1.946 1.966 1.983 0.005
0.010 0.007 0.008 0.005 0.221 0.208 0.203
23 11.174 0.354 0.224 1.964 1.980 1.974 1.980 1.969 0.008
0.006 0.008 0.005 0.008 0.231 0.233 0.231
24 11.207 0.384 0.221 1.978 1.981 1.973 1.977 1.971 0.006
0.006 0.008 0.006 0.006 0.230 0.241 0.218
37 11.231 0.439 0.186 1.976 1.980 1.974 1.978 1.978 0.005
0.005 0.008 0.006 0.006 0.221 0.230 0.240
38 11.207 0.388 0.211 1.978 1.979 1.976 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.240 0.228 0.225
39 11.186 0.321 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.239 0.240
40 11.198 0.387 0.210 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
41 11.186 0.321 0.258 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.221 0.239 0.240
42 11.199 0.388 0.210 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.205 0.397 0.205 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.224 0.224 0.239
44 11.211 0.326 0.262 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.238 0.246 0.230
45 11.225 0.413 0.201 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.243
46 11.157 0.311 0.253 1.974 1.979 1.970 1.981 1.975 0.006
0.005 0.006 0.004 0.006 0.228 0.238 0.221
47 11.204 0.395 0.206 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.224 0.224 0.239
48 11.212 0.326 0.264 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.006 0.005 0.004 0.238 0.247 0.230
61 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.181 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.148 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.223 0.230
65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.147 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.230
67 11.182 0.340 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.235 0.227
68 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.176 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
72 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.233 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 0.231 0.233 0.231
87 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
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 0.322 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
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 369 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.47827782 0.44688764 0.38141045 2 1 O
0.48278219 0.92143722 0.37848113 2 2 O
0.98395782 0.17113461 0.37674941 2 3 O
1.00873072 0.65729647 0.38218734 2 4 O
0.65119992 0.17066726 0.37683466 2 5 O
0.62729253 0.65947805 0.38194395 2 6 O
0.81737374 0.43000609 0.38115893 2 7 O
0.81839808 0.91282198 0.37772953 2 8 O
0.15633264 0.44669631 0.38249466 2 9 O
0.15157379 0.92146027 0.37850898 2 10 O
0.31782362 0.16940791 0.37750810 2 11 O
0.31403148 0.65670856 0.40259229 2 12 O
0.66160396 0.33328937 0.36813374 3 13 Zn
0.64790108 0.84097036 0.36815176 3 14 Zn
0.97363063 0.33374897 0.36820641 3 15 Zn
0.98708129 0.84066782 0.36816747 3 16 Zn
0.31626920 0.33287480 0.37033144 3 17 Zn
0.31788094 0.84834355 0.36832735 3 18 Zn
0.48618886 0.08591051 0.36669297 3 19 Zn
0.53497111 0.56851677 0.35168225 3 20 Zn
0.14907707 0.08634405 0.36669347 3 21 Zn
0.10281175 0.57150418 0.35136077 3 22 Zn
0.81763612 0.08286397 0.36729466 3 23 Zn
0.81875854 0.59342558 0.37051596 3 24 Zn
0.65034426 0.33766083 0.32546133 2 25 O
0.64984554 0.82918557 0.32548503 2 26 O
0.98467088 0.33773154 0.32555095 2 27 O
0.98568157 0.82865203 0.32544563 2 28 O
0.31790506 0.33861303 0.32805395 2 29 O
0.31749440 0.82842303 0.32485950 2 30 O
0.48515534 0.08256959 0.32270086 2 31 O
0.48746489 0.57985705 0.31466127 2 32 O
0.15023877 0.08232116 0.32271413 2 33 O
0.14810597 0.57853434 0.31376982 2 34 O
0.81775934 0.08081574 0.32290282 2 35 O
0.81650803 0.58602390 0.32894703 2 36 O
0.81735282 0.41645035 0.31001106 3 37 Zn
0.81754469 0.91300504 0.31051891 3 38 Zn
0.15219147 0.40127388 0.30767500 3 39 Zn
0.15067978 0.91274962 0.30961198 3 40 Zn
0.48380464 0.40229948 0.30786349 3 41 Zn
0.48501497 0.91287336 0.30966307 3 42 Zn
0.65168934 0.16488216 0.30969744 3 43 Zn
0.66268434 0.67312752 0.30727170 3 44 Zn
0.31768103 0.16542543 0.31025322 3 45 Zn
0.31915349 0.67122178 0.30767635 3 46 Zn
0.98372254 0.16459945 0.30970476 3 47 Zn
0.97054428 0.67429461 0.30734066 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
0.14874078 0.58422792 0.40018603 1 133 Al
0.48310011 0.58360723 0.39937715 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.2861 D
Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.9552 -118086.6936 -118086.7073 0.0503 -4.2754
Dipole moment in unit cell = 0.0000 -0.0000 -2.4161 D
Electric field for dipole correction = -0.000000 0.000000 0.000668 Ry/Bohr/e
siesta: 2 -118087.4616 -118086.8299 -118086.8393 0.6159 -3.9801
Dipole moment in unit cell = 0.0000 -0.0000 -3.2105 D
Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e
siesta: 3 -118086.9324 -118086.7184 -118086.7830 0.0369 -4.2511
Dipole moment in unit cell = 0.0000 -0.0000 -3.0979 D
Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e
siesta: 4 -118086.9200 -118086.7526 -118086.7650 0.0342 -4.2095
Dipole moment in unit cell = 0.0000 -0.0000 -3.0591 D
Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e
siesta: 5 -118086.9142 -118086.7856 -118086.7989 0.0255 -4.2283
Dipole moment in unit cell = 0.0000 -0.0000 -2.9469 D
Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e
siesta: 6 -118086.9229 -118086.8414 -118086.8546 0.0183 -4.2222
Dipole moment in unit cell = 0.0000 -0.0000 -3.0761 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 7 -118086.9151 -118086.8796 -118086.8926 0.0078 -4.2071
Dipole moment in unit cell = 0.0000 -0.0000 -3.1180 D
Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e
siesta: 8 -118086.9146 -118086.8882 -118086.9014 0.0051 -4.2077
Dipole moment in unit cell = 0.0000 -0.0000 -3.0143 D
Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 9 -118086.9124 -118086.9006 -118086.9137 0.0028 -4.2287
Dipole moment in unit cell = 0.0000 -0.0000 -2.9923 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 10 -118086.9125 -118086.9026 -118086.9159 0.0023 -4.2360
Dipole moment in unit cell = 0.0000 -0.0000 -3.0567 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: 11 -118086.9119 -118086.9057 -118086.9188 0.0028 -4.2227
Dipole moment in unit cell = 0.0000 -0.0000 -3.0797 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 12 -118086.9118 -118086.9065 -118086.9198 0.0013 -4.2234
Dipole moment in unit cell = 0.0000 -0.0000 -3.0621 D
Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e
siesta: 13 -118086.9118 -118086.9083 -118086.9215 0.0009 -4.2247
Dipole moment in unit cell = 0.0000 -0.0000 -3.0570 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: 14 -118086.9119 -118086.9093 -118086.9225 0.0006 -4.2255
Dipole moment in unit cell = 0.0000 -0.0000 -3.0569 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: 15 -118086.9119 -118086.9107 -118086.9238 0.0002 -4.2255
Dipole moment in unit cell = 0.0000 -0.0000 -3.0577 D
Electric field for dipole correction = -0.000000 0.000000 0.000845 Ry/Bohr/e
siesta: E_KS(eV) = -118086.9107
siesta: Atomic forces (eV/Ang):
1 0.157756 0.200506 0.152234
2 0.348385 -0.664245 0.257230
3 0.006208 -0.216514 0.132538
4 0.609594 0.189633 0.685052
5 -0.002079 -0.158185 0.124062
6 -0.913250 -0.107871 0.906485
7 -0.035725 -0.159613 0.070207
8 -0.195996 -0.149350 0.215302
9 -0.232774 0.256054 -0.169560
10 -0.136930 -0.686027 0.195971
11 -0.014607 -0.078988 0.194935
12 0.510829 -0.891365 0.341515
13 0.260639 0.063346 0.140888
14 0.106475 0.265785 -0.039368
15 -0.185883 0.195629 0.141417
16 0.029421 0.174286 -0.071704
17 0.092915 0.100173 -0.196671
18 -0.191086 0.055650 -0.300459
19 -0.320623 0.560751 0.087609
20 0.624416 -0.486825 -1.300448
21 0.319946 0.463865 0.109799
22 -0.357206 -0.886346 -1.105716
23 0.023993 -0.059498 0.203166
24 -0.173707 -0.233995 0.186877
25 0.045604 0.123749 -0.143871
26 -0.023422 -0.267282 -0.261140
27 -0.001047 0.137748 -0.209146
28 0.024509 -0.117303 -0.168849
29 -0.010540 0.054126 -0.764769
30 0.026790 -0.171580 0.294429
31 -0.111537 -0.183011 -0.078300
32 0.162451 0.074826 0.277464
33 0.130084 -0.175349 -0.077296
34 -0.207599 0.354091 0.674946
35 -0.027989 0.060318 -0.012007
36 0.047761 0.145460 -0.880147
37 0.089707 0.056374 -0.071395
38 0.023215 0.217949 0.024070
39 0.194350 -0.287117 0.009355
40 0.037325 0.304191 0.017252
41 -0.350136 -0.369782 -0.121825
42 -0.086630 0.295642 0.002528
43 0.043872 -0.028199 -0.191119
44 0.171350 0.010589 -0.370640
45 -0.002655 0.079100 -0.049322
46 -0.313625 0.391839 -0.698529
47 -0.031991 0.019867 -0.137897
48 -0.008048 -0.256724 -0.415658
49 -0.008756 0.238596 0.913849
50 -0.001239 -0.266276 0.706486
51 0.043695 -0.202110 -0.192070
52 -0.018294 -0.187438 0.492072
53 -0.038625 -0.163968 -0.067764
54 0.020381 -0.199025 0.504871
55 -0.000470 0.195239 0.699659
56 0.282494 0.020183 0.401668
57 -0.003808 0.189227 0.625892
58 -0.323121 0.023364 0.303256
59 -0.002267 0.233402 0.838874
60 0.030375 0.087638 0.071243
61 -0.015322 0.083994 0.117669
62 0.002573 -0.067336 -0.365008
63 0.008174 0.105386 0.108984
64 -0.117732 0.018227 0.002724
65 0.015706 0.098727 0.111544
66 0.122107 0.018024 0.065066
67 -0.005601 -0.246889 -0.379476
68 -0.002503 0.049782 -0.236082
69 0.006189 -0.257435 -0.253319
70 -0.010187 0.214401 -0.277599
71 0.004295 -0.263082 -0.262861
72 0.016160 0.228620 -0.281064
73 0.001615 -0.010334 -0.026084
74 -0.002434 0.005989 0.108204
75 0.002681 -0.009767 -0.017077
76 0.029184 0.002469 0.120963
77 0.000153 -0.009770 -0.021071
78 -0.022211 0.001395 0.112863
79 0.002110 0.058234 0.057513
80 0.000440 -0.026185 0.048091
81 -0.011577 0.058042 0.076770
82 0.002498 -0.045556 0.076854
83 0.012183 0.058629 0.083449
84 -0.001280 -0.049749 0.087009
85 0.001534 0.002410 0.086338
86 0.001861 0.071413 0.012282
87 -0.002163 0.014303 0.095214
88 -0.003871 0.080420 0.046784
89 -0.001502 0.000561 0.094151
90 -0.000957 0.069893 0.015700
91 0.006016 -0.048896 -0.151762
92 0.009246 0.006584 -0.130046
93 0.000714 -0.046960 -0.163486
94 0.002046 0.010251 -0.129030
95 -0.007685 -0.051504 -0.161064
96 -0.011822 0.012068 -0.127246
97 0.000241 0.029820 0.157226
98 0.001115 0.011141 0.183989
99 -0.000603 0.031625 0.160584
100 -0.000545 0.014370 0.184660
101 0.000874 0.030490 0.160448
102 0.000974 0.013966 0.185428
103 0.002079 -0.010817 0.036174
104 0.001959 -0.028624 0.023163
105 -0.000168 -0.010344 0.033833
106 0.001175 -0.027684 0.017558
107 -0.001502 -0.009301 0.035112
108 -0.001943 -0.026874 0.020863
109 -0.001400 -0.168056 -0.166324
110 -0.000129 -0.168308 -0.184092
111 0.001294 -0.167175 -0.166621
112 0.000034 -0.167591 -0.183617
113 -0.000971 -0.165556 -0.167468
114 -0.000830 -0.168282 -0.183943
115 0.000023 0.057938 -0.207430
116 0.000062 0.080329 -0.206161
117 -0.000840 0.057630 -0.206266
118 -0.001849 0.078565 -0.207291
119 0.000507 0.054561 -0.206558
120 -0.000088 0.080531 -0.204084
121 0.000214 0.070225 -0.343362
122 -0.000110 0.062483 -0.337050
123 0.000018 0.070791 -0.337526
124 0.000259 0.063667 -0.333623
125 -0.000303 0.069663 -0.351282
126 0.000085 0.061133 -0.348394
127 0.000025 -0.029297 -0.205119
128 -0.000052 -0.030980 -0.207052
129 0.000038 -0.030189 -0.210027
130 -0.000040 -0.031330 -0.209266
131 -0.000048 -0.028166 -0.196817
132 0.000028 -0.029365 -0.195448
133 0.974096 0.462954 0.235924
134 -1.116119 1.000104 0.589737
----------------------------------------
Tot 0.021068 -0.574383 -2.086694
----------------------------------------
Max 1.300448
Res 0.259082 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.300448 constrained
Stress-tensor-Voigt (kbar): -17.55 -17.08 -11.67 -0.02 -0.30 -0.15
(Free)E + p*V (eV/cell) -118035.8719
Target enthalpy (eV/cell) -118086.9239
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 2.032 0.615 0.029 0.213 0.216 0.199 0.093 0.083 0.115
0.117 0.074 0.081 0.090 0.106
134 2.056 0.646 0.028 0.212 0.210 0.199 0.093 0.087 0.121
0.117 0.071 0.079 0.089 0.105
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.740 1.834 -0.026 1.717 1.671 1.770 -0.099 -0.072 -0.086
0.005 0.008 0.004 0.004 0.009
2 6.798 1.849 -0.033 1.654 1.929 1.670 -0.082 -0.148 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.789 1.843 -0.031 1.637 1.938 1.676 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
4 6.750 1.839 -0.033 1.795 1.674 1.710 -0.100 -0.074 -0.092
0.008 0.006 0.004 0.007 0.006
5 6.789 1.844 -0.031 1.637 1.938 1.677 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
6 6.733 1.839 -0.030 1.781 1.674 1.693 -0.097 -0.072 -0.087
0.009 0.006 0.004 0.007 0.006
7 6.783 1.851 -0.032 1.653 1.924 1.672 -0.073 -0.153 -0.086
0.005 0.006 0.004 0.005 0.006
8 6.790 1.844 -0.031 1.660 1.935 1.655 -0.085 -0.148 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.729 1.826 -0.021 1.715 1.667 1.766 -0.096 -0.073 -0.083
0.005 0.008 0.003 0.004 0.009
10 6.794 1.850 -0.033 1.652 1.929 1.670 -0.082 -0.148 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.782 1.847 -0.031 1.620 1.936 1.683 -0.067 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.646 1.753 0.021 1.744 1.692 1.587 -0.070 -0.049 -0.049
0.007 0.004 0.002 0.000 0.003
25 6.795 1.862 -0.042 1.771 1.739 1.738 -0.107 -0.103 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.800 1.860 -0.042 1.742 1.747 1.766 -0.097 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.792 1.861 -0.042 1.771 1.737 1.736 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.801 1.861 -0.043 1.738 1.749 1.768 -0.096 -0.105 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.779 1.859 -0.038 1.789 1.707 1.730 -0.108 -0.098 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.793 1.863 -0.043 1.729 1.739 1.772 -0.093 -0.104 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.807 1.859 -0.042 1.737 1.785 1.743 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.818 1.880 -0.054 1.804 1.687 1.771 -0.115 -0.084 -0.110
0.008 0.009 0.007 0.008 0.008
33 6.807 1.859 -0.042 1.736 1.785 1.743 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.802 1.883 -0.053 1.798 1.668 1.767 -0.112 -0.081 -0.108
0.007 0.009 0.007 0.008 0.007
35 6.809 1.859 -0.043 1.733 1.787 1.747 -0.098 -0.112 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.768 1.865 -0.039 1.781 1.684 1.746 -0.103 -0.093 -0.105
0.006 0.007 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.765 1.740 1.771 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.813 1.855 -0.041 1.765 1.753 1.758 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.781 1.752 1.773 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.751 1.760 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.827 1.857 -0.044 1.776 1.747 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.857 -0.044 1.776 1.747 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.807 1.856 -0.040 1.748 1.757 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.835 1.854 -0.043 1.770 1.768 1.774 -0.107 -0.109 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.214 0.387 0.229 1.973 1.977 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.248 0.240 0.205
14 11.189 0.361 0.233 1.968 1.982 1.974 1.978 1.970 0.006
0.004 0.007 0.007 0.007 0.200 0.238 0.253
15 11.215 0.388 0.228 1.973 1.977 1.974 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.248 0.240 0.206
16 11.191 0.360 0.236 1.968 1.982 1.974 1.978 1.970 0.006
0.004 0.007 0.007 0.007 0.199 0.239 0.255
17 11.177 0.393 0.215 1.976 1.977 1.973 1.985 1.964 0.009
0.008 0.008 0.003 0.006 0.236 0.233 0.191
18 11.238 0.424 0.233 1.966 1.982 1.974 1.976 1.963 0.007
0.004 0.009 0.009 0.006 0.185 0.241 0.259
19 11.167 0.335 0.234 1.965 1.977 1.974 1.979 1.968 0.007
0.006 0.008 0.006 0.008 0.230 0.237 0.234
20 11.217 0.330 0.360 1.976 1.975 1.949 1.966 1.982 0.005
0.009 0.007 0.007 0.005 0.226 0.210 0.210
21 11.168 0.336 0.233 1.965 1.978 1.974 1.979 1.968 0.007
0.006 0.008 0.006 0.008 0.230 0.237 0.233
22 11.232 0.366 0.340 1.978 1.976 1.949 1.966 1.983 0.005
0.010 0.007 0.008 0.004 0.223 0.211 0.206
23 11.175 0.352 0.225 1.965 1.980 1.974 1.980 1.969 0.008
0.005 0.008 0.005 0.008 0.232 0.233 0.231
24 11.195 0.363 0.232 1.977 1.981 1.973 1.976 1.971 0.006
0.006 0.008 0.005 0.005 0.233 0.242 0.217
37 11.237 0.447 0.182 1.976 1.980 1.974 1.978 1.978 0.005
0.005 0.008 0.006 0.006 0.221 0.231 0.240
38 11.209 0.390 0.210 1.978 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.241 0.228 0.225
39 11.188 0.322 0.258 1.980 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.240 0.240
40 11.199 0.391 0.208 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.223
41 11.188 0.322 0.258 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.221 0.240 0.240
42 11.201 0.392 0.208 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.206 0.400 0.204 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.224 0.239
44 11.217 0.329 0.263 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.239 0.248 0.230
45 11.229 0.420 0.198 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.243
46 11.161 0.320 0.248 1.973 1.979 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.006 0.227 0.238 0.221
47 11.206 0.398 0.205 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.224 0.239
48 11.219 0.328 0.265 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.239 0.249 0.230
61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.182 0.328 0.242 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
64 11.148 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.230
65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
66 11.146 0.310 0.246 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
67 11.182 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 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 0.230 0.232 0.231
69 11.176 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 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.232
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 0.233 0.232 0.226
72 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.231 0.233 0.231
87 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 371 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.47812499 0.44641406 0.38160722 2 1 O
0.48308988 0.92095096 0.37828571 2 2 O
0.98415575 0.17115141 0.37670210 2 3 O
1.00977938 0.65758088 0.38237117 2 4 O
0.65102424 0.17075724 0.37678125 2 5 O
0.62589406 0.65948835 0.38212365 2 6 O
0.81737829 0.42967151 0.38088342 2 7 O
0.81829538 0.91278150 0.37750568 2 8 O
0.15643623 0.44621663 0.38261275 2 9 O
0.15140346 0.92097770 0.37831553 2 10 O
0.31780244 0.16995401 0.37739078 2 11 O
0.31449133 0.65662521 0.40156361 2 12 O
0.66062621 0.33377998 0.36814428 3 13 Zn
0.64812609 0.84073776 0.36799587 3 14 Zn
0.97462364 0.33419392 0.36819792 3 15 Zn
0.98691206 0.84044647 0.36800559 3 16 Zn
0.31641452 0.33345299 0.37017955 3 17 Zn
0.31784784 0.84825689 0.36813615 3 18 Zn
0.48583482 0.08610738 0.36662597 3 19 Zn
0.53144573 0.56945061 0.35183557 3 20 Zn
0.14944908 0.08647721 0.36662912 3 21 Zn
0.10647545 0.57214536 0.35162110 3 22 Zn
0.81763965 0.08330430 0.36716902 3 23 Zn
0.81869117 0.59298636 0.37025659 3 24 Zn
0.65031482 0.33733824 0.32537433 2 25 O
0.64985596 0.82875579 0.32530366 2 26 O
0.98476826 0.33742690 0.32544724 2 27 O
0.98564646 0.82828019 0.32526428 2 28 O
0.31786021 0.33833164 0.32782451 2 29 O
0.31753105 0.82834470 0.32481606 2 30 O
0.48499059 0.08235282 0.32263716 2 31 O
0.48719736 0.57978206 0.31482866 2 32 O
0.15041268 0.08212083 0.32265408 2 33 O
0.14845144 0.57864525 0.31405266 2 34 O
0.81774288 0.08082709 0.32282584 2 35 O
0.81663484 0.58581348 0.32861869 2 36 O
0.81740049 0.41596692 0.30998952 3 37 Zn
0.81757974 0.91305002 0.31044858 3 38 Zn
0.15217551 0.40110925 0.30766494 3 39 Zn
0.15062735 0.91280493 0.30961132 3 40 Zn
0.48374141 0.40199478 0.30783113 3 41 Zn
0.48502003 0.91292434 0.30965698 3 42 Zn
0.65162566 0.16476479 0.30965026 3 43 Zn
0.66281111 0.67282798 0.30718325 3 44 Zn
0.31768068 0.16524860 0.31016148 3 45 Zn
0.31899289 0.67141365 0.30748402 3 46 Zn
0.98379093 0.16452632 0.30966984 3 47 Zn
0.97074304 0.67372377 0.30728550 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
0.14946374 0.58384514 0.40039606 1 133 Al
0.48229025 0.58339753 0.39958857 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -2.5889 D
Electric field for dipole correction = -0.000000 0.000000 0.000716 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.9437 -118086.9953 -118087.0085 0.0330 -4.2334
Dipole moment in unit cell = 0.0000 -0.0000 -4.6704 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 2 -118087.1055 -118086.8788 -118086.8926 0.0912 -4.1716
Dipole moment in unit cell = 0.0000 -0.0000 -3.1388 D
Electric field for dipole correction = -0.000000 0.000000 0.000868 Ry/Bohr/e
siesta: 3 -118086.9366 -118086.9747 -118086.9751 0.0239 -4.2300
Dipole moment in unit cell = 0.0000 -0.0000 -3.2239 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 4 -118086.9404 -118086.9710 -118086.9823 0.0303 -4.2275
Dipole moment in unit cell = 0.0000 -0.0000 -3.2467 D
Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e
siesta: 5 -118086.9367 -118086.9653 -118086.9753 0.0253 -4.2203
Dipole moment in unit cell = 0.0000 -0.0000 -3.1173 D
Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e
siesta: 6 -118086.9349 -118086.9479 -118086.9591 0.0195 -4.1815
Dipole moment in unit cell = 0.0000 -0.0000 -3.1048 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: 7 -118086.9334 -118086.9469 -118086.9602 0.0166 -4.1910
Dipole moment in unit cell = 0.0000 -0.0000 -2.9319 D
Electric field for dipole correction = -0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 8 -118086.9311 -118086.9314 -118086.9446 0.0034 -4.2426
Dipole moment in unit cell = 0.0000 -0.0000 -2.9563 D
Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e
siesta: 9 -118086.9310 -118086.9304 -118086.9439 0.0058 -4.2427
Dipole moment in unit cell = 0.0000 -0.0000 -2.9915 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 10 -118086.9300 -118086.9280 -118086.9414 0.0014 -4.2266
Dipole moment in unit cell = 0.0000 -0.0000 -2.9907 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 11 -118086.9299 -118086.9280 -118086.9415 0.0015 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -2.9686 D
Electric field for dipole correction = -0.000000 0.000000 0.000821 Ry/Bohr/e
siesta: 12 -118086.9299 -118086.9285 -118086.9420 0.0007 -4.2299
Dipole moment in unit cell = 0.0000 -0.0000 -2.9674 D
Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e
siesta: 13 -118086.9299 -118086.9287 -118086.9422 0.0009 -4.2297
Dipole moment in unit cell = 0.0000 -0.0000 -2.9736 D
Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e
siesta: 14 -118086.9299 -118086.9292 -118086.9427 0.0003 -4.2300
Dipole moment in unit cell = 0.0000 -0.0000 -2.9738 D
Electric field for dipole correction = -0.000000 0.000000 0.000822 Ry/Bohr/e
siesta: E_KS(eV) = -118086.9291
siesta: Atomic forces (eV/Ang):
1 0.149238 0.209950 0.158515
2 0.296241 -0.551870 0.261367
3 0.007416 -0.184266 0.119348
4 0.551035 0.109907 0.577788
5 -0.003912 -0.139670 0.112087
6 -0.821309 -0.165271 0.798499
7 -0.026177 -0.126247 0.081403
8 -0.167377 -0.099453 0.218481
9 -0.218182 0.269193 -0.160037
10 -0.115118 -0.577210 0.206623
11 -0.012700 -0.095121 0.194434
12 0.425031 -0.785332 0.392773
13 0.363438 0.080365 0.117744
14 0.093452 0.208701 -0.031972
15 -0.293512 0.183397 0.117438
16 0.026639 0.137536 -0.059916
17 0.090988 0.132840 -0.194729
18 -0.169334 0.046305 -0.278128
19 -0.268629 0.483943 0.074265
20 0.578747 -0.548092 -1.105399
21 0.271710 0.386101 0.094899
22 -0.183383 -0.814311 -1.024007
23 0.019610 -0.033625 0.248271
24 -0.182450 -0.222687 0.152953
25 0.029120 0.116052 -0.119317
26 -0.019391 -0.217846 -0.227132
27 0.008234 0.124911 -0.170642
28 0.021812 -0.083021 -0.143885
29 -0.006962 0.058772 -0.659491
30 0.021484 -0.174342 0.259671
31 -0.089900 -0.159895 -0.064053
32 0.122389 0.081638 0.130611
33 0.106795 -0.152467 -0.063292
34 -0.175742 0.306836 0.534672
35 -0.024234 0.053239 -0.005031
36 0.039487 0.144631 -0.787287
37 0.081843 0.017377 -0.070364
38 0.014118 0.191319 0.026528
39 0.160325 -0.228915 -0.007231
40 0.042814 0.268445 0.014553
41 -0.295463 -0.279103 -0.126146
42 -0.082460 0.261060 0.001751
43 0.038532 -0.017623 -0.171717
44 0.140370 -0.025623 -0.298391
45 -0.002456 0.055886 -0.092467
46 -0.265541 0.352245 -0.605303
47 -0.029972 0.016256 -0.129922
48 0.005080 -0.288470 -0.351015
49 -0.007907 0.233508 0.890181
50 -0.001694 -0.262025 0.680064
51 0.045471 -0.183426 -0.189344
52 -0.013870 -0.188682 0.480447
53 -0.041150 -0.151037 -0.080960
54 0.016443 -0.200221 0.491517
55 -0.003986 0.192649 0.685389
56 0.265384 0.011687 0.358271
57 -0.000452 0.186944 0.613160
58 -0.301326 0.011634 0.270388
59 -0.002096 0.234369 0.823355
60 0.027233 0.081106 0.019919
61 -0.014808 0.082715 0.115878
62 0.003237 -0.074277 -0.363377
63 0.011276 0.100851 0.105444
64 -0.105334 0.011516 -0.008499
65 0.012078 0.094179 0.108480
66 0.109593 0.011868 0.047097
67 -0.005217 -0.245490 -0.382246
68 -0.002767 0.067954 -0.241880
69 -0.001016 -0.256139 -0.252852
70 -0.009566 0.215858 -0.272521
71 0.011035 -0.260849 -0.262165
72 0.015602 0.231120 -0.277876
73 0.001543 -0.010058 -0.026990
74 -0.002522 0.006927 0.107201
75 0.001889 -0.009306 -0.017251
76 0.026806 0.003373 0.123828
77 0.001017 -0.009295 -0.021387
78 -0.019643 0.002071 0.115047
79 0.001959 0.058413 0.059447
80 0.000553 -0.028685 0.050011
81 -0.010013 0.058153 0.075688
82 0.002708 -0.046279 0.076219
83 0.010740 0.058693 0.082304
84 -0.001650 -0.050442 0.086399
85 0.001067 0.002440 0.086630
86 0.000713 0.071887 0.012251
87 -0.002194 0.013448 0.094352
88 -0.004040 0.080675 0.043319
89 -0.001011 0.000609 0.094348
90 0.000367 0.070430 0.015464
91 0.004983 -0.049697 -0.152382
92 0.008282 0.007013 -0.129817
93 0.000731 -0.047089 -0.162509
94 0.002075 0.010606 -0.128618
95 -0.006662 -0.052485 -0.161605
96 -0.010893 0.012491 -0.127078
97 0.000247 0.029994 0.157237
98 0.001157 0.011098 0.184430
99 -0.000433 0.031615 0.160183
100 -0.000234 0.014221 0.184641
101 0.000720 0.030470 0.160063
102 0.000682 0.013819 0.185444
103 0.002077 -0.010728 0.035919
104 0.001944 -0.028747 0.022870
105 -0.000354 -0.010141 0.034057
106 0.000984 -0.027798 0.017628
107 -0.001289 -0.009141 0.035298
108 -0.001729 -0.026995 0.020929
109 -0.001226 -0.167934 -0.166218
110 0.000032 -0.168266 -0.184296
111 0.001117 -0.167051 -0.166510
112 -0.000155 -0.167568 -0.183777
113 -0.000967 -0.165524 -0.167288
114 -0.000810 -0.168382 -0.183867
115 -0.000142 0.057752 -0.207332
116 -0.000077 0.080414 -0.206082
117 -0.000652 0.057435 -0.206167
118 -0.001692 0.078665 -0.207222
119 0.000485 0.054402 -0.206698
120 -0.000093 0.080673 -0.204232
121 0.000162 0.070300 -0.343320
122 -0.000158 0.062436 -0.336962
123 0.000015 0.070841 -0.337550
124 0.000261 0.063627 -0.333563
125 -0.000251 0.069707 -0.351246
126 0.000150 0.061109 -0.348299
127 0.000021 -0.029284 -0.205164
128 -0.000056 -0.030986 -0.207091
129 0.000038 -0.030187 -0.210079
130 -0.000041 -0.031348 -0.209303
131 -0.000044 -0.028154 -0.196862
132 0.000033 -0.029371 -0.195487
133 0.793648 0.450879 0.186525
134 -0.899966 0.918294 0.488452
----------------------------------------
Tot 0.158116 -0.563703 -2.190403
----------------------------------------
Max 1.105399
Res 0.235640 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.105399 constrained
Stress-tensor-Voigt (kbar): -17.72 -17.03 -11.89 -0.02 -0.35 -0.14
(Free)E + p*V (eV/cell) -118035.5065
Target enthalpy (eV/cell) -118086.9426
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 2.037 0.622 0.029 0.214 0.216 0.201 0.093 0.083 0.113
0.116 0.074 0.080 0.090 0.105
134 2.055 0.645 0.028 0.212 0.211 0.201 0.093 0.087 0.118
0.116 0.071 0.078 0.090 0.105
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.739 1.833 -0.026 1.718 1.670 1.771 -0.099 -0.072 -0.086
0.005 0.008 0.004 0.004 0.009
2 6.797 1.849 -0.033 1.655 1.930 1.669 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.787 1.844 -0.031 1.638 1.939 1.673 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
4 6.744 1.838 -0.031 1.791 1.670 1.708 -0.099 -0.073 -0.091
0.008 0.006 0.004 0.007 0.006
5 6.787 1.844 -0.031 1.638 1.938 1.673 -0.071 -0.148 -0.084
0.006 0.006 0.004 0.006 0.007
6 6.729 1.838 -0.029 1.779 1.670 1.694 -0.096 -0.071 -0.087
0.009 0.006 0.004 0.007 0.006
7 6.784 1.850 -0.032 1.654 1.927 1.670 -0.073 -0.154 -0.086
0.005 0.006 0.004 0.005 0.006
8 6.789 1.844 -0.031 1.659 1.936 1.654 -0.085 -0.148 -0.069
0.007 0.006 0.004 0.006 0.006
9 6.729 1.826 -0.021 1.716 1.666 1.767 -0.097 -0.073 -0.083
0.005 0.008 0.003 0.004 0.009
10 6.795 1.850 -0.033 1.653 1.930 1.668 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.782 1.846 -0.031 1.621 1.937 1.682 -0.068 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.654 1.756 0.019 1.750 1.685 1.600 -0.072 -0.048 -0.052
0.007 0.004 0.002 0.000 0.004
25 6.795 1.861 -0.042 1.772 1.740 1.737 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.801 1.860 -0.042 1.742 1.749 1.766 -0.097 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.792 1.861 -0.042 1.772 1.738 1.735 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.802 1.860 -0.043 1.739 1.750 1.768 -0.096 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.781 1.859 -0.039 1.789 1.709 1.730 -0.108 -0.098 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.794 1.863 -0.043 1.731 1.740 1.773 -0.094 -0.104 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.808 1.859 -0.042 1.737 1.786 1.743 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.819 1.879 -0.054 1.805 1.683 1.773 -0.115 -0.083 -0.110
0.007 0.009 0.007 0.008 0.008
33 6.808 1.859 -0.042 1.737 1.786 1.744 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.804 1.882 -0.053 1.800 1.667 1.770 -0.113 -0.081 -0.109
0.007 0.009 0.007 0.008 0.007
35 6.810 1.859 -0.043 1.734 1.787 1.747 -0.098 -0.113 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.769 1.864 -0.039 1.780 1.684 1.749 -0.103 -0.093 -0.105
0.006 0.007 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.765 1.741 1.771 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.814 1.855 -0.041 1.765 1.753 1.758 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.781 1.753 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.828 1.857 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.753 1.759 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.827 1.857 -0.044 1.776 1.748 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.807 1.856 -0.040 1.748 1.757 1.762 -0.100 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.836 1.854 -0.043 1.771 1.768 1.775 -0.108 -0.108 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.213 0.388 0.227 1.973 1.977 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.248 0.240 0.205
14 11.189 0.361 0.234 1.968 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.238 0.253
15 11.214 0.390 0.226 1.973 1.977 1.974 1.983 1.966 0.007
0.007 0.008 0.004 0.006 0.248 0.240 0.206
16 11.191 0.360 0.235 1.967 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.239 0.254
17 11.178 0.392 0.215 1.976 1.977 1.973 1.985 1.965 0.008
0.008 0.008 0.003 0.006 0.236 0.234 0.191
18 11.235 0.421 0.233 1.966 1.982 1.974 1.976 1.963 0.007
0.004 0.009 0.009 0.006 0.186 0.241 0.258
19 11.167 0.336 0.233 1.965 1.978 1.974 1.979 1.968 0.007
0.006 0.008 0.006 0.008 0.230 0.237 0.233
20 11.217 0.338 0.356 1.977 1.975 1.948 1.966 1.982 0.005
0.009 0.007 0.008 0.005 0.225 0.208 0.208
21 11.168 0.338 0.233 1.965 1.978 1.974 1.979 1.968 0.007
0.006 0.008 0.006 0.008 0.230 0.237 0.233
22 11.231 0.372 0.338 1.978 1.976 1.948 1.966 1.983 0.005
0.010 0.007 0.008 0.005 0.222 0.210 0.205
23 11.175 0.353 0.224 1.965 1.980 1.974 1.980 1.969 0.008
0.006 0.008 0.005 0.008 0.231 0.233 0.231
24 11.201 0.374 0.226 1.978 1.981 1.973 1.977 1.971 0.006
0.006 0.008 0.006 0.005 0.231 0.242 0.218
37 11.234 0.443 0.184 1.976 1.980 1.974 1.978 1.978 0.005
0.005 0.008 0.006 0.006 0.221 0.230 0.240
38 11.208 0.389 0.210 1.978 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.241 0.228 0.225
39 11.187 0.321 0.258 1.979 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.240 0.240
40 11.199 0.389 0.209 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
41 11.187 0.321 0.258 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.221 0.240 0.240
42 11.200 0.390 0.209 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.206 0.399 0.204 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.224 0.239
44 11.214 0.328 0.262 1.978 1.977 1.971 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.239 0.247 0.230
45 11.227 0.417 0.199 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.243
46 11.159 0.315 0.250 1.973 1.979 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.238 0.221
47 11.205 0.397 0.205 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.224 0.224 0.239
48 11.215 0.327 0.264 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.238 0.248 0.230
61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.148 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.230
65 11.170 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.146 0.309 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
67 11.182 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 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 0.230 0.232 0.231
69 11.176 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 11.180 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 0.233 0.232
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 0.233 0.232 0.226
72 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 0.227 0.233 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 0.231 0.233 0.231
87 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
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 0.322 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
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0311
* Maximum dynamic memory allocated = 373 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.47870575 0.44765611 0.38130484 2 1 O
0.48310621 0.92090575 0.37875402 2 2 O
0.98380236 0.17080310 0.37683797 2 3 O
1.00892384 0.65724104 0.38226105 2 4 O
0.65134321 0.17034956 0.37692555 2 5 O
0.62686319 0.65918481 0.38210975 2 6 O
0.81731781 0.43007655 0.38142849 2 7 O
0.81815382 0.91268567 0.37800966 2 8 O
0.15581007 0.44757197 0.38232892 2 9 O
0.15149153 0.92088201 0.37875821 2 10 O
0.31781660 0.16877466 0.37768698 2 11 O
0.31448056 0.65542890 0.40363438 2 12 O
0.66316680 0.33300579 0.36817191 3 13 Zn
0.64789328 0.84152947 0.36827298 3 14 Zn
0.97219359 0.33368194 0.36826082 3 15 Zn
0.98727974 0.84109481 0.36828263 3 16 Zn
0.31632503 0.33260620 0.37038393 3 17 Zn
0.31757297 0.84849774 0.36838020 3 18 Zn
0.48595955 0.08657394 0.36678038 3 19 Zn
0.53915238 0.56677069 0.35110697 3 20 Zn
0.14929705 0.08689391 0.36678687 3 21 Zn
0.09929709 0.56955167 0.35072612 3 22 Zn
0.81767206 0.08242748 0.36750230 3 23 Zn
0.81845396 0.59342008 0.37080034 3 24 Zn
0.65042744 0.33813791 0.32548827 2 25 O
0.64979805 0.82918028 0.32554988 2 26 O
0.98460350 0.33820842 0.32557167 2 27 O
0.98575510 0.82882892 0.32554384 2 28 O
0.31792979 0.33895612 0.32798667 2 29 O
0.31750558 0.82819040 0.32500102 2 30 O
0.48511839 0.08248084 0.32272993 2 31 O
0.48793810 0.58006201 0.31456973 2 32 O
0.15030141 0.08223107 0.32274037 2 33 O
0.14745974 0.57896693 0.31374111 2 34 O
0.81772535 0.08089760 0.32296700 2 35 O
0.81647744 0.58645369 0.32891353 2 36 O
0.81747443 0.41689594 0.31000135 3 37 Zn
0.81754259 0.91329557 0.31059003 3 38 Zn
0.15252373 0.40102155 0.30768075 3 39 Zn
0.15080994 0.91316398 0.30961839 3 40 Zn
0.48327195 0.40208123 0.30784071 3 41 Zn
0.48484678 0.91327872 0.30966900 3 42 Zn
0.65182066 0.16495276 0.30966913 3 43 Zn
0.66285423 0.67334099 0.30722805 3 44 Zn
0.31767645 0.16567364 0.31029502 3 45 Zn
0.31876398 0.67166290 0.30759891 3 46 Zn
0.98360419 0.16469031 0.30968267 3 47 Zn
0.97038346 0.67428909 0.30724727 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
0.14969601 0.58533288 0.40008025 1 133 Al
0.48200837 0.58536765 0.39939130 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.8703 D
Electric field for dipole correction = -0.000000 0.000000 0.001070 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.2358 -118086.8782 -118086.8917 0.0687 -4.2195
Dipole moment in unit cell = 0.0000 -0.0000 -1.1438 D
Electric field for dipole correction = -0.000000 0.000000 0.000316 Ry/Bohr/e
siesta: 2 -118088.5774 -118087.0344 -118087.0362 0.9519 -3.8886
Dipole moment in unit cell = 0.0000 -0.0000 -3.6073 D
Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 3 -118087.1999 -118086.9130 -118087.0023 0.0497 -4.2071
Dipole moment in unit cell = 0.0000 -0.0000 -2.9663 D
Electric field for dipole correction = -0.000000 0.000000 0.000820 Ry/Bohr/e
siesta: 4 -118087.1934 -118086.9838 -118086.9891 0.0364 -4.1435
Dipole moment in unit cell = 0.0000 -0.0000 -2.9906 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 5 -118087.1910 -118086.9819 -118086.9950 0.0338 -4.1481
Dipole moment in unit cell = 0.0000 -0.0000 -2.9837 D
Electric field for dipole correction = -0.000000 0.000000 0.000825 Ry/Bohr/e
siesta: 6 -118087.1898 -118086.9852 -118086.9982 0.0331 -4.1513
Dipole moment in unit cell = 0.0000 -0.0000 -2.9005 D
Electric field for dipole correction = -0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: 7 -118087.1901 -118087.0848 -118087.0978 0.0253 -4.2388
Dipole moment in unit cell = 0.0000 -0.0000 -2.9555 D
Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e
siesta: 8 -118087.1916 -118087.0957 -118087.1023 0.0275 -4.2363
Dipole moment in unit cell = 0.0000 -0.0000 -3.2108 D
Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e
siesta: 9 -118087.1741 -118087.1424 -118087.1481 0.0055 -4.1733
Dipole moment in unit cell = 0.0000 -0.0000 -3.2342 D
Electric field for dipole correction = -0.000000 0.000000 0.000894 Ry/Bohr/e
siesta: 10 -118087.1739 -118087.1427 -118087.1541 0.0051 -4.1733
Dipole moment in unit cell = 0.0000 -0.0000 -3.1505 D
Electric field for dipole correction = -0.000000 0.000000 0.000871 Ry/Bohr/e
siesta: 11 -118087.1715 -118087.1602 -118087.1713 0.0027 -4.1955
Dipole moment in unit cell = 0.0000 -0.0000 -3.1488 D
Electric field for dipole correction = -0.000000 0.000000 0.000870 Ry/Bohr/e
siesta: 12 -118087.1716 -118087.1604 -118087.1717 0.0031 -4.1964
Dipole moment in unit cell = 0.0000 -0.0000 -3.1987 D
Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e
siesta: 13 -118087.1711 -118087.1644 -118087.1757 0.0028 -4.1907
Dipole moment in unit cell = 0.0000 -0.0000 -3.2016 D
Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e
siesta: 14 -118087.1711 -118087.1645 -118087.1758 0.0029 -4.1904
Dipole moment in unit cell = 0.0000 -0.0000 -3.1871 D
Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e
siesta: 15 -118087.1709 -118087.1672 -118087.1784 0.0008 -4.1900
Dipole moment in unit cell = 0.0000 -0.0000 -3.1864 D
Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e
siesta: 16 -118087.1709 -118087.1673 -118087.1788 0.0008 -4.1900
Dipole moment in unit cell = 0.0000 -0.0000 -3.1847 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 17 -118087.1707 -118087.1694 -118087.1809 0.0003 -4.1891
Dipole moment in unit cell = 0.0000 -0.0000 -3.1848 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: E_KS(eV) = -118087.1695
siesta: Atomic forces (eV/Ang):
1 0.122521 0.327381 0.177850
2 0.199616 -0.537069 0.196782
3 0.010990 -0.104691 0.113466
4 0.629004 0.177123 0.557620
5 0.003578 -0.080365 0.115939
6 -0.891818 -0.056404 0.785047
7 -0.027271 -0.110034 0.086350
8 -0.108665 -0.183662 0.187135
9 -0.190048 0.261076 -0.162795
10 -0.096576 -0.522222 0.175654
11 -0.022465 0.091228 0.193147
12 0.418943 -0.740382 0.230674
13 0.022198 -0.044118 0.164512
14 0.113683 0.229876 -0.059457
15 0.015442 0.076632 0.168904
16 -0.060070 0.160372 -0.071426
17 0.104303 0.088111 -0.162554
18 -0.053709 0.121030 -0.287381
19 -0.268006 0.330225 0.144268
20 0.401094 -0.469457 -0.485137
21 0.260459 0.253669 0.168334
22 -0.376478 -0.723244 -0.148368
23 0.013911 -0.095624 0.159680
24 -0.119004 -0.170013 0.259053
25 0.039393 0.124470 -0.146449
26 -0.024510 -0.246841 -0.280922
27 0.006028 0.132571 -0.190417
28 0.017352 -0.159675 -0.225366
29 -0.025822 -0.005649 -0.688487
30 0.022089 -0.118215 0.250310
31 -0.102776 -0.122011 -0.080496
32 0.007136 0.081061 0.022963
33 0.115327 -0.113002 -0.075997
34 -0.069785 0.293388 0.314871
35 -0.020194 0.093452 -0.017831
36 0.049454 0.080753 -0.730811
37 0.062862 0.097729 -0.102221
38 0.022299 0.145959 0.031225
39 0.157438 -0.239259 -0.034850
40 0.019048 0.190906 0.043438
41 -0.261359 -0.300076 -0.143311
42 -0.059232 0.186346 0.031231
43 0.018227 -0.043120 -0.156417
44 0.147788 0.082517 -0.385523
45 0.000840 0.062709 -0.034737
46 -0.214795 0.271458 -0.620839
47 -0.015458 -0.002579 -0.103795
48 -0.036691 -0.103989 -0.357084
49 -0.005518 0.241622 0.911821
50 0.000065 -0.264282 0.710620
51 0.043485 -0.202254 -0.179645
52 -0.014244 -0.189982 0.490452
53 -0.040295 -0.169447 -0.080556
54 0.015090 -0.199798 0.502660
55 0.000004 0.199921 0.698710
56 0.289379 0.021375 0.374290
57 -0.003487 0.194994 0.627518
58 -0.323723 0.022653 0.266508
59 -0.002964 0.236923 0.841550
60 0.023930 0.084013 0.054675
61 -0.015909 0.074628 0.117872
62 -0.003984 -0.066787 -0.372455
63 0.004530 0.103870 0.109815
64 -0.109968 0.015664 0.009825
65 0.019967 0.097650 0.112013
66 0.119789 0.013587 0.060616
67 -0.003613 -0.251016 -0.384906
68 -0.001172 0.059449 -0.240220
69 0.006341 -0.256797 -0.255625
70 -0.015737 0.223148 -0.274131
71 0.001903 -0.261243 -0.262455
72 0.020543 0.231621 -0.275463
73 0.001852 -0.008568 -0.026539
74 -0.001543 0.005322 0.108598
75 0.003040 -0.009234 -0.017653
76 0.028028 0.002766 0.122576
77 -0.000459 -0.009412 -0.021286
78 -0.022057 0.001661 0.115949
79 0.001534 0.059221 0.056390
80 0.000160 -0.027866 0.048758
81 -0.011544 0.058513 0.078113
82 0.003633 -0.046841 0.076001
83 0.012683 0.059048 0.084247
84 -0.002104 -0.050132 0.084461
85 0.001448 0.001506 0.085835
86 0.000855 0.072654 0.011233
87 -0.001957 0.014165 0.095964
88 -0.003287 0.081199 0.045036
89 -0.001621 -0.000236 0.093864
90 -0.000513 0.071436 0.016088
91 0.006682 -0.050041 -0.152335
92 0.008713 0.006731 -0.129774
93 0.000485 -0.046833 -0.163954
94 0.001461 0.009905 -0.127743
95 -0.008129 -0.052172 -0.161116
96 -0.010706 0.012099 -0.126697
97 0.000176 0.029929 0.156957
98 0.001008 0.010924 0.184393
99 -0.000542 0.031896 0.160503
100 -0.000339 0.014066 0.184816
101 0.000896 0.030734 0.160260
102 0.000914 0.013602 0.185321
103 0.002151 -0.010811 0.036300
104 0.002071 -0.028615 0.022794
105 -0.000150 -0.010237 0.033939
106 0.000994 -0.027747 0.017213
107 -0.001600 -0.009102 0.035391
108 -0.001878 -0.026961 0.020737
109 -0.001404 -0.168148 -0.166160
110 0.000044 -0.168254 -0.184223
111 0.001354 -0.167203 -0.166489
112 -0.000049 -0.167501 -0.183868
113 -0.001021 -0.165680 -0.167338
114 -0.000928 -0.168200 -0.183970
115 -0.000046 0.057712 -0.207480
116 -0.000023 0.080563 -0.206054
117 -0.000836 0.057404 -0.206255
118 -0.001835 0.078764 -0.207043
119 0.000571 0.054281 -0.206472
120 -0.000011 0.080827 -0.204085
121 0.000206 0.070338 -0.343365
122 -0.000148 0.062407 -0.337000
123 0.000034 0.070865 -0.337530
124 0.000271 0.063583 -0.333583
125 -0.000323 0.069770 -0.351264
126 0.000117 0.061053 -0.348311
127 0.000026 -0.029291 -0.205151
128 -0.000058 -0.030997 -0.207078
129 0.000039 -0.030190 -0.210058
130 -0.000037 -0.031345 -0.209294
131 -0.000050 -0.028154 -0.196847
132 0.000031 -0.029377 -0.195474
133 0.850076 0.296956 -0.015499
134 -0.938238 0.622731 0.182160
----------------------------------------
Tot -0.121179 -0.656663 -1.613820
----------------------------------------
Max 0.938238
Res 0.215354 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.938238 constrained
Stress-tensor-Voigt (kbar): -17.79 -16.66 -11.45 -0.02 -0.24 -0.14
(Free)E + p*V (eV/cell) -118036.5572
Target enthalpy (eV/cell) -118087.1811
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 2.018 0.600 0.030 0.214 0.216 0.196 0.094 0.081 0.116
0.118 0.074 0.083 0.091 0.107
134 2.041 0.629 0.028 0.213 0.211 0.195 0.094 0.084 0.121
0.118 0.071 0.081 0.090 0.106
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.733 1.832 -0.025 1.712 1.669 1.768 -0.096 -0.071 -0.085
0.005 0.008 0.004 0.004 0.009
2 6.795 1.851 -0.033 1.654 1.926 1.669 -0.083 -0.147 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.791 1.843 -0.031 1.636 1.936 1.682 -0.071 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
4 6.749 1.837 -0.031 1.794 1.675 1.709 -0.100 -0.075 -0.091
0.008 0.006 0.004 0.007 0.006
5 6.791 1.843 -0.031 1.635 1.936 1.683 -0.071 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
6 6.734 1.837 -0.029 1.783 1.675 1.695 -0.097 -0.073 -0.087
0.008 0.006 0.004 0.007 0.006
7 6.783 1.851 -0.032 1.653 1.920 1.675 -0.073 -0.153 -0.086
0.005 0.006 0.004 0.006 0.006
8 6.790 1.845 -0.031 1.661 1.932 1.657 -0.085 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.727 1.826 -0.021 1.714 1.667 1.765 -0.095 -0.073 -0.083
0.005 0.008 0.003 0.004 0.008
10 6.794 1.851 -0.033 1.653 1.926 1.669 -0.083 -0.147 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.785 1.847 -0.032 1.619 1.933 1.690 -0.068 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.663 1.749 0.021 1.749 1.701 1.601 -0.070 -0.051 -0.054
0.006 0.004 0.002 0.000 0.004
25 6.794 1.862 -0.042 1.770 1.739 1.737 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.798 1.860 -0.042 1.740 1.746 1.765 -0.097 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.791 1.862 -0.042 1.770 1.737 1.735 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.798 1.861 -0.042 1.737 1.747 1.767 -0.096 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.781 1.860 -0.039 1.790 1.709 1.729 -0.108 -0.098 -0.093
0.006 0.007 0.006 0.007 0.005
30 6.793 1.863 -0.043 1.729 1.737 1.774 -0.093 -0.103 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.806 1.859 -0.042 1.735 1.785 1.743 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.819 1.880 -0.055 1.804 1.689 1.769 -0.116 -0.083 -0.110
0.008 0.009 0.007 0.008 0.008
33 6.806 1.859 -0.042 1.735 1.785 1.744 -0.099 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.806 1.884 -0.054 1.801 1.672 1.767 -0.113 -0.080 -0.109
0.007 0.009 0.007 0.008 0.007
35 6.808 1.860 -0.043 1.731 1.787 1.747 -0.097 -0.112 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.767 1.866 -0.040 1.782 1.685 1.743 -0.102 -0.094 -0.105
0.006 0.007 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.765 1.739 1.771 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.813 1.855 -0.041 1.765 1.753 1.757 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.781 1.752 1.773 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.781 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.771 1.753 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.752 1.760 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.827 1.857 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.806 1.856 -0.040 1.748 1.757 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.836 1.854 -0.043 1.771 1.768 1.775 -0.107 -0.109 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.216 0.387 0.231 1.973 1.977 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.249 0.240 0.205
14 11.190 0.361 0.235 1.969 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.238 0.254
15 11.217 0.389 0.229 1.973 1.977 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.249 0.240 0.206
16 11.192 0.360 0.236 1.968 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.239 0.255
17 11.180 0.400 0.211 1.976 1.978 1.973 1.986 1.965 0.009
0.008 0.008 0.003 0.006 0.236 0.232 0.191
18 11.239 0.424 0.235 1.967 1.982 1.974 1.976 1.963 0.007
0.004 0.009 0.009 0.005 0.184 0.241 0.260
19 11.169 0.336 0.233 1.967 1.978 1.974 1.979 1.968 0.007
0.005 0.008 0.006 0.008 0.230 0.236 0.234
20 11.215 0.323 0.359 1.977 1.975 1.949 1.966 1.983 0.005
0.009 0.007 0.007 0.005 0.228 0.209 0.212
21 11.170 0.338 0.232 1.967 1.978 1.974 1.979 1.968 0.007
0.005 0.008 0.006 0.008 0.230 0.236 0.234
22 11.227 0.358 0.342 1.979 1.976 1.949 1.966 1.983 0.005
0.010 0.007 0.008 0.004 0.225 0.209 0.208
23 11.176 0.352 0.225 1.967 1.980 1.974 1.981 1.969 0.008
0.005 0.008 0.005 0.008 0.232 0.233 0.231
24 11.197 0.364 0.231 1.977 1.981 1.974 1.976 1.971 0.006
0.006 0.008 0.005 0.005 0.232 0.241 0.219
37 11.239 0.449 0.182 1.976 1.980 1.974 1.978 1.978 0.005
0.005 0.008 0.006 0.006 0.221 0.231 0.240
38 11.211 0.393 0.209 1.978 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.241 0.228 0.225
39 11.189 0.320 0.260 1.980 1.979 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.241 0.240
40 11.201 0.392 0.207 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
41 11.188 0.319 0.260 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.221 0.240 0.240
42 11.203 0.393 0.207 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.208 0.403 0.202 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.224 0.239
44 11.216 0.324 0.266 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.239 0.249 0.230
45 11.231 0.422 0.197 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.243
46 11.161 0.323 0.246 1.973 1.979 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.006 0.227 0.237 0.221
47 11.207 0.401 0.203 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.224 0.239
48 11.218 0.324 0.268 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.239 0.250 0.230
61 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.233
62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.231
63 11.169 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.147 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.230
65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.145 0.309 0.246 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
67 11.183 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.232
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 0.233 0.232 0.226
72 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 376 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.47928650 0.44889816 0.38100245 2 1 O
0.48312254 0.92086053 0.37922233 2 2 O
0.98344897 0.17045480 0.37697384 2 3 O
1.00806829 0.65690120 0.38215093 2 4 O
0.65166219 0.16994189 0.37706984 2 5 O
0.62783232 0.65888127 0.38209585 2 6 O
0.81725732 0.43048158 0.38197357 2 7 O
0.81801227 0.91258983 0.37851363 2 8 O
0.15518392 0.44892730 0.38204509 2 9 O
0.15157960 0.92078633 0.37920088 2 10 O
0.31783076 0.16759531 0.37798317 2 11 O
0.31446979 0.65423259 0.40570516 2 12 O
0.66570739 0.33223160 0.36819953 3 13 Zn
0.64766048 0.84232117 0.36855009 3 14 Zn
0.96976355 0.33316996 0.36832372 3 15 Zn
0.98764741 0.84174315 0.36855968 3 16 Zn
0.31623555 0.33175940 0.37058831 3 17 Zn
0.31729810 0.84873859 0.36862425 3 18 Zn
0.48608429 0.08704049 0.36693478 3 19 Zn
0.54685902 0.56409077 0.35037837 3 20 Zn
0.14914502 0.08731062 0.36694461 3 21 Zn
0.09211872 0.56695798 0.34983113 3 22 Zn
0.81770447 0.08155066 0.36783558 3 23 Zn
0.81821676 0.59385381 0.37134410 3 24 Zn
0.65054005 0.33893757 0.32560222 2 25 O
0.64974015 0.82960477 0.32579610 2 26 O
0.98443874 0.33898994 0.32569610 2 27 O
0.98586374 0.82937765 0.32582339 2 28 O
0.31799937 0.33958061 0.32814883 2 29 O
0.31748012 0.82803610 0.32518598 2 30 O
0.48524620 0.08260886 0.32282269 2 31 O
0.48867884 0.58034196 0.31431080 2 32 O
0.15019014 0.08234130 0.32282666 2 33 O
0.14646805 0.57928862 0.31342955 2 34 O
0.81770783 0.08096811 0.32310815 2 35 O
0.81632005 0.58709391 0.32920837 2 36 O
0.81754838 0.41782496 0.31001317 3 37 Zn
0.81750544 0.91354112 0.31073148 3 38 Zn
0.15287196 0.40093384 0.30769656 3 39 Zn
0.15099252 0.91352304 0.30962547 3 40 Zn
0.48280249 0.40216768 0.30785029 3 41 Zn
0.48467354 0.91363310 0.30968103 3 42 Zn
0.65201565 0.16514074 0.30968801 3 43 Zn
0.66289735 0.67385401 0.30727285 3 44 Zn
0.31767222 0.16609869 0.31042856 3 45 Zn
0.31853507 0.67191216 0.30771380 3 46 Zn
0.98341745 0.16485430 0.30969550 3 47 Zn
0.97002389 0.67485441 0.30720905 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
0.14992827 0.58682062 0.39976445 1 133 Al
0.48172649 0.58733778 0.39919403 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.8331 D
Electric field for dipole correction = -0.000000 0.000000 0.001059 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.3555 -118086.9810 -118086.9926 0.0452 -4.2179
Dipole moment in unit cell = 0.0000 -0.0000 -2.7642 D
Electric field for dipole correction = -0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 2 -118087.6468 -118087.2415 -118087.2432 0.3562 -3.9428
Dipole moment in unit cell = 0.0000 -0.0000 -3.6861 D
Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e
siesta: 3 -118087.3277 -118087.0339 -118087.0983 0.0287 -4.1858
Dipole moment in unit cell = 0.0000 -0.0000 -3.3984 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 4 -118087.3224 -118087.1269 -118087.1312 0.0298 -4.1164
Dipole moment in unit cell = 0.0000 -0.0000 -3.3955 D
Electric field for dipole correction = -0.000000 0.000000 0.000939 Ry/Bohr/e
siesta: 5 -118087.3229 -118087.1275 -118087.1408 0.0306 -4.1153
Dipole moment in unit cell = 0.0000 -0.0000 -3.3599 D
Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e
siesta: 6 -118087.3199 -118087.2249 -118087.2381 0.0117 -4.1664
Dipole moment in unit cell = 0.0000 -0.0000 -3.3513 D
Electric field for dipole correction = -0.000000 0.000000 0.000926 Ry/Bohr/e
siesta: 7 -118087.3249 -118087.2533 -118087.2588 0.0161 -4.1746
Dipole moment in unit cell = 0.0000 -0.0000 -3.4479 D
Electric field for dipole correction = -0.000000 0.000000 0.000953 Ry/Bohr/e
siesta: 8 -118087.3142 -118087.2875 -118087.2914 0.0043 -4.1486
Dipole moment in unit cell = 0.0000 -0.0000 -3.4767 D
Electric field for dipole correction = -0.000000 0.000000 0.000961 Ry/Bohr/e
siesta: 9 -118087.3132 -118087.2898 -118087.2972 0.0036 -4.1463
Dipole moment in unit cell = 0.0000 -0.0000 -3.4274 D
Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e
siesta: 10 -118087.3129 -118087.3012 -118087.3090 0.0037 -4.1648
Dipole moment in unit cell = 0.0000 -0.0000 -3.4278 D
Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e
siesta: 11 -118087.3128 -118087.3019 -118087.3091 0.0036 -4.1650
Dipole moment in unit cell = 0.0000 -0.0000 -3.4857 D
Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e
siesta: 12 -118087.3123 -118087.3059 -118087.3132 0.0028 -4.1576
Dipole moment in unit cell = 0.0000 -0.0000 -3.4830 D
Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e
siesta: 13 -118087.3123 -118087.3062 -118087.3135 0.0025 -4.1574
Dipole moment in unit cell = 0.0000 -0.0000 -3.4669 D
Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 14 -118087.3121 -118087.3084 -118087.3158 0.0015 -4.1580
Dipole moment in unit cell = 0.0000 -0.0000 -3.4687 D
Electric field for dipole correction = -0.000000 0.000000 0.000959 Ry/Bohr/e
siesta: 15 -118087.3121 -118087.3087 -118087.3164 0.0014 -4.1577
Dipole moment in unit cell = 0.0000 -0.0000 -3.4673 D
Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 16 -118087.3120 -118087.3107 -118087.3183 0.0007 -4.1565
Dipole moment in unit cell = 0.0000 -0.0000 -3.4654 D
Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 17 -118087.3119 -118087.3109 -118087.3187 0.0005 -4.1566
Dipole moment in unit cell = 0.0000 -0.0000 -3.4647 D
Electric field for dipole correction = -0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: E_KS(eV) = -118087.3114
siesta: Atomic forces (eV/Ang):
1 0.099547 0.414473 0.188345
2 0.104547 -0.514857 0.182026
3 0.014974 -0.025495 0.110102
4 0.696803 0.265572 0.514307
5 0.009361 -0.021114 0.120177
6 -0.971035 0.056220 0.752738
7 -0.031012 -0.110052 0.057979
8 -0.051760 -0.267061 0.128958
9 -0.155301 0.222411 -0.194536
10 -0.078333 -0.461119 0.186522
11 -0.033446 0.257274 0.163933
12 0.394823 -0.732159 0.006611
13 -0.061607 -0.158343 0.220677
14 0.150407 0.268500 -0.020147
15 0.109698 -0.052289 0.221874
16 -0.141076 0.190749 -0.012041
17 0.116881 0.090482 -0.092103
18 0.054730 0.190536 -0.251608
19 -0.252476 0.175582 0.184764
20 0.474951 -0.807509 0.158664
21 0.253704 0.120797 0.200905
22 -0.475457 -0.585645 0.362834
23 0.007513 -0.139393 0.033122
24 -0.094771 -0.123152 0.359363
25 0.054259 0.137362 -0.170645
26 -0.026201 -0.271198 -0.343384
27 -0.000021 0.145146 -0.206157
28 0.010014 -0.228990 -0.318886
29 -0.044527 -0.072677 -0.721900
30 0.023191 -0.056382 0.242411
31 -0.113582 -0.085647 -0.093657
32 -0.085237 0.082995 -0.048172
33 0.122638 -0.072526 -0.085433
34 0.034393 0.287358 0.141233
35 -0.016050 0.137979 -0.029875
36 0.058933 0.001436 -0.671835
37 0.038105 0.163264 -0.138531
38 0.028588 0.099913 0.031382
39 0.160967 -0.241298 -0.060483
40 0.000442 0.132686 0.072000
41 -0.241359 -0.310595 -0.153220
42 -0.041136 0.125776 0.059895
43 -0.007137 -0.053455 -0.133538
44 0.155116 0.230666 -0.484520
45 0.004269 0.097258 0.010712
46 -0.162845 0.183772 -0.618540
47 0.000218 -0.027018 -0.081865
48 -0.079791 0.104589 -0.383144
49 -0.003092 0.249079 0.935103
50 0.001890 -0.265225 0.739680
51 0.040806 -0.223130 -0.171298
52 -0.014931 -0.190061 0.500963
53 -0.038685 -0.189861 -0.081651
54 0.014039 -0.198182 0.514294
55 0.004331 0.206897 0.713427
56 0.315133 0.032162 0.388333
57 -0.006787 0.202745 0.643355
58 -0.348001 0.034758 0.260787
59 -0.003920 0.238280 0.859253
60 0.020364 0.088581 0.085062
61 -0.017058 0.065995 0.119076
62 -0.011273 -0.057878 -0.381962
63 -0.002374 0.106352 0.113293
64 -0.115594 0.020322 0.031595
65 0.028062 0.100596 0.114621
66 0.130975 0.015858 0.076917
67 -0.001878 -0.255240 -0.387048
68 0.000446 0.048933 -0.238320
69 0.014789 -0.256649 -0.259090
70 -0.021679 0.229341 -0.275775
71 -0.008447 -0.260821 -0.263448
72 0.025238 0.231028 -0.273139
73 0.002214 -0.006972 -0.025657
74 -0.000490 0.003504 0.109731
75 0.004329 -0.009081 -0.017699
76 0.029527 0.002015 0.120598
77 -0.002069 -0.009409 -0.020869
78 -0.024767 0.001126 0.116252
79 0.001134 0.059752 0.053028
80 -0.000228 -0.026552 0.047155
81 -0.013294 0.058605 0.080716
82 0.004474 -0.047112 0.075747
83 0.014885 0.059117 0.086294
84 -0.002512 -0.049484 0.082493
85 0.001885 0.000738 0.084843
86 0.001148 0.073195 0.010457
87 -0.001716 0.015122 0.097494
88 -0.002513 0.081535 0.047291
89 -0.002302 -0.000907 0.093186
90 -0.001571 0.072224 0.016974
91 0.008506 -0.050089 -0.152088
92 0.009262 0.006201 -0.129722
93 0.000221 -0.046388 -0.165430
94 0.000835 0.008986 -0.126922
95 -0.009694 -0.051555 -0.160384
96 -0.010639 0.011470 -0.126299
97 0.000110 0.029808 0.156603
98 0.000814 0.010769 0.184063
99 -0.000672 0.032127 0.160778
100 -0.000458 0.013981 0.184785
101 0.001101 0.030938 0.160415
102 0.001197 0.013442 0.184974
103 0.002229 -0.010948 0.036568
104 0.002204 -0.028436 0.022698
105 0.000123 -0.010380 0.033631
106 0.001032 -0.027646 0.016706
107 -0.001900 -0.009173 0.035325
108 -0.002024 -0.026854 0.020442
109 -0.001595 -0.168351 -0.166061
110 0.000047 -0.168194 -0.183990
111 0.001608 -0.167339 -0.166423
112 0.000076 -0.167387 -0.183796
113 -0.001085 -0.165817 -0.167359
114 -0.001048 -0.167960 -0.183939
115 0.000063 0.057701 -0.207585
116 0.000047 0.080602 -0.205974
117 -0.001036 0.057405 -0.206294
118 -0.001987 0.078752 -0.206817
119 0.000665 0.054186 -0.206181
120 0.000073 0.080867 -0.203862
121 0.000242 0.070362 -0.343380
122 -0.000150 0.062380 -0.337030
123 0.000042 0.070894 -0.337467
124 0.000297 0.063580 -0.333597
125 -0.000406 0.069799 -0.351255
126 0.000081 0.061032 -0.348346
127 0.000030 -0.029299 -0.205160
128 -0.000062 -0.031004 -0.207089
129 0.000040 -0.030191 -0.210060
130 -0.000033 -0.031334 -0.209309
131 -0.000055 -0.028153 -0.196854
132 0.000029 -0.029377 -0.195483
133 0.952661 0.157436 -0.160688
134 -1.009490 0.343863 -0.071844
----------------------------------------
Tot -0.033297 -0.963172 -1.240323
----------------------------------------
Max 1.009490
Res 0.219635 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.009490 constrained
Stress-tensor-Voigt (kbar): -17.78 -16.29 -10.82 0.00 -0.08 -0.15
(Free)E + p*V (eV/cell) -118037.8149
Target enthalpy (eV/cell) -118087.3193
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 2.005 0.584 0.030 0.214 0.215 0.190 0.094 0.078 0.119
0.120 0.074 0.086 0.091 0.108
134 2.031 0.617 0.028 0.214 0.211 0.189 0.095 0.081 0.124
0.119 0.071 0.084 0.090 0.108
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.726 1.830 -0.023 1.706 1.669 1.764 -0.094 -0.071 -0.084
0.005 0.008 0.004 0.004 0.009
2 6.792 1.852 -0.033 1.653 1.922 1.669 -0.083 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.793 1.842 -0.031 1.634 1.934 1.690 -0.071 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
4 6.753 1.835 -0.031 1.797 1.681 1.709 -0.101 -0.077 -0.091
0.008 0.006 0.004 0.007 0.006
5 6.793 1.843 -0.031 1.633 1.933 1.691 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
6 6.739 1.835 -0.029 1.786 1.681 1.695 -0.098 -0.075 -0.087
0.008 0.006 0.004 0.007 0.006
7 6.781 1.853 -0.032 1.652 1.911 1.679 -0.073 -0.151 -0.086
0.005 0.006 0.004 0.006 0.006
8 6.791 1.845 -0.032 1.663 1.927 1.660 -0.085 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.725 1.825 -0.020 1.712 1.668 1.761 -0.094 -0.073 -0.082
0.005 0.008 0.003 0.004 0.008
10 6.792 1.852 -0.033 1.653 1.922 1.670 -0.083 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.787 1.847 -0.032 1.618 1.929 1.697 -0.068 -0.147 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.666 1.742 0.025 1.746 1.717 1.596 -0.067 -0.055 -0.053
0.006 0.004 0.003 0.001 0.003
25 6.792 1.864 -0.043 1.768 1.738 1.738 -0.107 -0.103 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.795 1.860 -0.042 1.739 1.744 1.765 -0.096 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.789 1.863 -0.042 1.768 1.736 1.735 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.795 1.861 -0.042 1.736 1.744 1.767 -0.096 -0.104 -0.104
0.006 0.007 0.006 0.008 0.006
29 6.780 1.860 -0.039 1.790 1.709 1.727 -0.108 -0.098 -0.092
0.006 0.007 0.006 0.007 0.005
30 6.791 1.864 -0.043 1.727 1.735 1.774 -0.092 -0.103 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.805 1.859 -0.042 1.733 1.784 1.743 -0.098 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.819 1.881 -0.055 1.803 1.696 1.763 -0.115 -0.084 -0.110
0.008 0.009 0.007 0.008 0.008
33 6.805 1.859 -0.042 1.733 1.784 1.744 -0.098 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.808 1.885 -0.056 1.800 1.678 1.763 -0.114 -0.080 -0.109
0.007 0.009 0.007 0.008 0.008
35 6.806 1.860 -0.042 1.729 1.786 1.746 -0.096 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
36 6.765 1.870 -0.041 1.783 1.686 1.736 -0.102 -0.095 -0.104
0.006 0.007 0.006 0.007 0.007
49 6.813 1.855 -0.041 1.765 1.738 1.772 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.812 1.855 -0.041 1.764 1.753 1.756 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.782 1.752 1.772 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.771 1.752 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.771 1.752 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.752 1.759 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.826 1.857 -0.045 1.775 1.747 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.753 1.758 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.827 1.858 -0.045 1.776 1.746 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.805 1.856 -0.040 1.747 1.757 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.835 1.854 -0.043 1.770 1.768 1.774 -0.107 -0.109 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.219 0.386 0.234 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.250 0.240 0.205
14 11.191 0.361 0.236 1.969 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.238 0.254
15 11.220 0.388 0.232 1.973 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.250 0.240 0.206
16 11.192 0.360 0.236 1.969 1.982 1.974 1.978 1.969 0.006
0.004 0.007 0.007 0.007 0.200 0.239 0.255
17 11.182 0.407 0.208 1.976 1.978 1.973 1.986 1.965 0.009
0.008 0.007 0.003 0.006 0.236 0.229 0.190
18 11.243 0.427 0.237 1.967 1.982 1.975 1.975 1.962 0.007
0.004 0.009 0.009 0.005 0.182 0.241 0.261
19 11.171 0.336 0.233 1.969 1.978 1.974 1.979 1.969 0.007
0.005 0.007 0.006 0.007 0.229 0.236 0.235
20 11.214 0.310 0.360 1.977 1.976 1.952 1.967 1.983 0.005
0.009 0.007 0.007 0.004 0.231 0.211 0.216
21 11.172 0.338 0.232 1.969 1.978 1.974 1.979 1.969 0.007
0.005 0.007 0.006 0.007 0.229 0.235 0.235
22 11.226 0.345 0.344 1.979 1.976 1.950 1.966 1.984 0.005
0.010 0.007 0.008 0.004 0.227 0.210 0.211
23 11.177 0.350 0.226 1.969 1.980 1.974 1.982 1.969 0.007
0.005 0.007 0.005 0.008 0.232 0.232 0.232
24 11.192 0.354 0.236 1.977 1.981 1.974 1.976 1.971 0.006
0.006 0.008 0.005 0.006 0.233 0.239 0.220
37 11.243 0.454 0.180 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.221 0.232 0.241
38 11.214 0.396 0.208 1.978 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.242 0.228 0.226
39 11.190 0.318 0.262 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.222 0.242 0.240
40 11.203 0.396 0.206 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
41 11.188 0.317 0.262 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.222 0.241 0.240
42 11.205 0.397 0.205 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.224
43 11.210 0.407 0.201 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.005 0.006 0.222 0.224 0.240
44 11.219 0.321 0.270 1.978 1.977 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.240 0.250 0.231
45 11.235 0.426 0.195 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.226 0.226 0.244
46 11.163 0.331 0.241 1.973 1.978 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.006 0.226 0.236 0.221
47 11.209 0.405 0.202 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.005 0.006 0.222 0.224 0.240
48 11.221 0.321 0.272 1.978 1.976 1.970 1.978 1.977 0.006
0.006 0.007 0.005 0.004 0.240 0.252 0.230
61 11.171 0.335 0.233 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
62 11.182 0.327 0.242 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.238 0.232
63 11.169 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.147 0.310 0.246 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
65 11.170 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.145 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.229
67 11.183 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.232
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 0.233 0.232 0.226
72 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 378 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.47986725 0.45014020 0.38070006 2 1 O
0.48313886 0.92081531 0.37969063 2 2 O
0.98309558 0.17010649 0.37710971 2 3 O
1.00721275 0.65656135 0.38204081 2 4 O
0.65198116 0.16953421 0.37721414 2 5 O
0.62880146 0.65857772 0.38208195 2 6 O
0.81719683 0.43088662 0.38251864 2 7 O
0.81787072 0.91249399 0.37901761 2 8 O
0.15455776 0.45028264 0.38176125 2 9 O
0.15166767 0.92069065 0.37964356 2 10 O
0.31784492 0.16641597 0.37827936 2 11 O
0.31445903 0.65303628 0.40777593 2 12 O
0.66824798 0.33145740 0.36822715 3 13 Zn
0.64742768 0.84311288 0.36882720 3 14 Zn
0.96733351 0.33265798 0.36838662 3 15 Zn
0.98801508 0.84239148 0.36883672 3 16 Zn
0.31614606 0.33091260 0.37079269 3 17 Zn
0.31702323 0.84897944 0.36886830 3 18 Zn
0.48620902 0.08750705 0.36708919 3 19 Zn
0.55456567 0.56141084 0.34964977 3 20 Zn
0.14899300 0.08772733 0.36710236 3 21 Zn
0.08494036 0.56436428 0.34893615 3 22 Zn
0.81773688 0.08067383 0.36816886 3 23 Zn
0.81797955 0.59428754 0.37188785 3 24 Zn
0.65065266 0.33973724 0.32571616 2 25 O
0.64968224 0.83002926 0.32604232 2 26 O
0.98427398 0.33977145 0.32582053 2 27 O
0.98597238 0.82992638 0.32610295 2 28 O
0.31806895 0.34020510 0.32831099 2 29 O
0.31745465 0.82788179 0.32537094 2 30 O
0.48537400 0.08273688 0.32291546 2 31 O
0.48941958 0.58062191 0.31405187 2 32 O
0.15007886 0.08245153 0.32291295 2 33 O
0.14547635 0.57961030 0.31311800 2 34 O
0.81769030 0.08103863 0.32324931 2 35 O
0.81616265 0.58773412 0.32950321 2 36 O
0.81762232 0.41875399 0.31002500 3 37 Zn
0.81746829 0.91378667 0.31087293 3 38 Zn
0.15322018 0.40084614 0.30771237 3 39 Zn
0.15117510 0.91388209 0.30963254 3 40 Zn
0.48233303 0.40225413 0.30785986 3 41 Zn
0.48450030 0.91398748 0.30969305 3 42 Zn
0.65221064 0.16532871 0.30970689 3 43 Zn
0.66294048 0.67436702 0.30731764 3 44 Zn
0.31766799 0.16652373 0.31056211 3 45 Zn
0.31830616 0.67216142 0.30782869 3 46 Zn
0.98323071 0.16501828 0.30970833 3 47 Zn
0.96966431 0.67541973 0.30717082 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
0.15016054 0.58830836 0.39944865 1 133 Al
0.48144461 0.58930790 0.39899676 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.8394 D
Electric field for dipole correction = -0.000000 0.000000 0.001061 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.4165 -118087.0245 -118087.0324 0.0355 -4.2275
Dipole moment in unit cell = 0.0000 -0.0000 -4.4071 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 2 -118087.5116 -118087.3327 -118087.3343 0.0655 -3.8754
Dipole moment in unit cell = 0.0000 -0.0000 -4.0541 D
Electric field for dipole correction = -0.000000 0.000000 0.001121 Ry/Bohr/e
siesta: 3 -118087.3882 -118087.1676 -118087.1808 0.0214 -4.0973
Dipole moment in unit cell = 0.0000 -0.0000 -4.1025 D
Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e
siesta: 4 -118087.3937 -118087.2086 -118087.2137 0.0169 -4.0619
Dipole moment in unit cell = 0.0000 -0.0000 -3.6585 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 5 -118087.3900 -118087.3393 -118087.3461 0.0068 -4.1440
Dipole moment in unit cell = 0.0000 -0.0000 -3.6541 D
Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: 6 -118087.3901 -118087.3448 -118087.3482 0.0065 -4.1443
Dipole moment in unit cell = 0.0000 -0.0000 -3.8042 D
Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e
siesta: 7 -118087.3847 -118087.3702 -118087.3737 0.0023 -4.1293
Dipole moment in unit cell = 0.0000 -0.0000 -3.8009 D
Electric field for dipole correction = -0.000000 0.000000 0.001051 Ry/Bohr/e
siesta: 8 -118087.3850 -118087.3748 -118087.3796 0.0016 -4.1366
Dipole moment in unit cell = 0.0000 -0.0000 -3.8090 D
Electric field for dipole correction = -0.000000 0.000000 0.001053 Ry/Bohr/e
siesta: 9 -118087.3851 -118087.3771 -118087.3812 0.0015 -4.1395
Dipole moment in unit cell = 0.0000 -0.0000 -3.8366 D
Electric field for dipole correction = -0.000000 0.000000 0.001060 Ry/Bohr/e
siesta: 10 -118087.3849 -118087.3804 -118087.3842 0.0007 -4.1359
Dipole moment in unit cell = 0.0000 -0.0000 -3.8373 D
Electric field for dipole correction = -0.000000 0.000000 0.001061 Ry/Bohr/e
siesta: 11 -118087.3849 -118087.3806 -118087.3844 0.0006 -4.1356
Dipole moment in unit cell = 0.0000 -0.0000 -3.8212 D
Electric field for dipole correction = -0.000000 0.000000 0.001056 Ry/Bohr/e
siesta: 12 -118087.3848 -118087.3823 -118087.3861 0.0002 -4.1369
Dipole moment in unit cell = 0.0000 -0.0000 -3.8186 D
Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e
siesta: E_KS(eV) = -118087.3825
siesta: Atomic forces (eV/Ang):
1 0.067207 0.490521 0.180789
2 0.002864 -0.488795 0.163898
3 0.018647 0.053131 0.108808
4 0.759285 0.362145 0.442225
5 0.015503 0.037350 0.125969
6 -1.055169 0.177846 0.698703
7 -0.034475 -0.127889 -0.031550
8 0.002995 -0.335769 0.114772
9 -0.128264 0.178124 -0.240773
10 -0.055996 -0.394779 0.198702
11 -0.044843 0.403915 0.120799
12 0.356760 -0.767197 -0.311337
13 -0.001604 -0.220433 0.275309
14 0.177465 0.314337 0.061860
15 0.044770 -0.150656 0.281256
16 -0.224389 0.216367 0.086803
17 0.135715 0.160263 -0.002697
18 0.160849 0.251173 -0.179734
19 -0.243205 0.006482 0.202795
20 0.517681 -0.950345 0.394891
21 0.247204 -0.028720 0.215762
22 -0.217973 -0.896500 1.066131
23 -0.000972 -0.122869 -0.061306
24 -0.023302 -0.086174 0.278240
25 0.072798 0.156107 -0.190816
26 -0.025418 -0.289904 -0.415931
27 -0.007567 0.163833 -0.222743
28 -0.000245 -0.290365 -0.423358
29 -0.064333 -0.145034 -0.762586
30 0.022606 0.010974 0.233670
31 -0.124524 -0.046830 -0.100808
32 -0.158338 0.099056 -0.069422
33 0.128825 -0.031379 -0.089593
34 0.145505 0.278669 0.002447
35 -0.011713 0.186617 -0.037001
36 0.067644 -0.094030 -0.621310
37 0.023500 0.146850 -0.191788
38 0.037859 0.063714 0.009496
39 0.182743 -0.231681 -0.089734
40 -0.019410 0.065694 0.097970
41 -0.229558 -0.320247 -0.156168
42 -0.021959 0.063892 0.085269
43 -0.033583 -0.067992 -0.116950
44 0.154870 0.400237 -0.594763
45 0.007431 0.140400 0.058291
46 -0.111757 0.080991 -0.607138
47 0.020691 -0.059618 -0.064363
48 -0.139061 0.340565 -0.416633
49 -0.000510 0.255451 0.959954
50 0.003698 -0.264457 0.768532
51 0.037387 -0.247012 -0.164638
52 -0.015922 -0.188319 0.512618
53 -0.036277 -0.212761 -0.084319
54 0.013190 -0.194712 0.526958
55 0.008921 0.213159 0.730489
56 0.343004 0.044394 0.399925
57 -0.010264 0.209820 0.661567
58 -0.374766 0.048466 0.252205
59 -0.004879 0.238389 0.877819
60 0.016537 0.095502 0.109726
61 -0.018229 0.056712 0.118889
62 -0.018507 -0.047404 -0.391503
63 -0.009450 0.108138 0.115364
64 -0.122006 0.025704 0.056785
65 0.036350 0.102832 0.115761
66 0.142972 0.018905 0.096114
67 -0.000074 -0.257718 -0.388852
68 0.002090 0.035861 -0.236117
69 0.024181 -0.255096 -0.263197
70 -0.027419 0.233973 -0.277619
71 -0.019887 -0.259007 -0.265049
72 0.029695 0.228897 -0.271008
73 0.002551 -0.005207 -0.023964
74 0.000538 0.001365 0.110631
75 0.005679 -0.008738 -0.017077
76 0.031098 0.001073 0.118030
77 -0.003776 -0.009262 -0.019736
78 -0.027626 0.000393 0.115887
79 0.000715 0.059820 0.049805
80 -0.000641 -0.024663 0.045482
81 -0.015207 0.058255 0.083670
82 0.005298 -0.046940 0.075693
83 0.017220 0.058728 0.088680
84 -0.002864 -0.048430 0.080678
85 0.002366 0.000190 0.083311
86 0.001568 0.073465 0.009790
87 -0.001468 0.016390 0.098575
88 -0.001739 0.081629 0.049872
89 -0.003025 -0.001344 0.091979
90 -0.002759 0.072718 0.017966
91 0.010427 -0.049745 -0.151860
92 0.009912 0.005327 -0.129915
93 -0.000050 -0.045635 -0.167092
94 0.000218 0.007726 -0.126366
95 -0.011347 -0.050537 -0.159652
96 -0.010673 0.010496 -0.126136
97 0.000050 0.029602 0.156584
98 0.000629 0.010678 0.183812
99 -0.000784 0.032324 0.161410
100 -0.000626 0.013904 0.184854
101 0.001290 0.031103 0.160946
102 0.001510 0.013318 0.184709
103 0.002313 -0.011174 0.037015
104 0.002307 -0.028140 0.022835
105 0.000379 -0.010633 0.033479
106 0.001079 -0.027410 0.016447
107 -0.002240 -0.009306 0.035407
108 -0.002195 -0.026646 0.020365
109 -0.001802 -0.168584 -0.166199
110 0.000019 -0.168103 -0.183836
111 0.001877 -0.167515 -0.166604
112 0.000220 -0.167246 -0.183800
113 -0.001147 -0.165965 -0.167632
114 -0.001175 -0.167687 -0.184011
115 0.000187 0.057793 -0.207838
116 0.000139 0.080553 -0.206027
117 -0.001251 0.057508 -0.206484
118 -0.002164 0.078649 -0.206722
119 0.000755 0.054192 -0.206011
120 0.000153 0.080812 -0.203752
121 0.000292 0.070388 -0.343220
122 -0.000140 0.062423 -0.336933
123 0.000075 0.070915 -0.337238
124 0.000326 0.063636 -0.333456
125 -0.000432 0.069844 -0.351069
126 0.000028 0.061066 -0.348216
127 0.000035 -0.029342 -0.205368
128 -0.000064 -0.031032 -0.207303
129 0.000041 -0.030227 -0.210261
130 -0.000029 -0.031345 -0.209528
131 -0.000061 -0.028188 -0.197060
132 0.000026 -0.029400 -0.195697
133 1.113224 0.052816 -0.220355
134 -1.115478 0.086389 -0.249209
----------------------------------------
Tot 0.397378 -1.371194 -1.170961
----------------------------------------
Max 1.115478
Res 0.239101 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.115478 constrained
Stress-tensor-Voigt (kbar): -17.70 -15.96 -10.24 0.02 0.08 -0.15
(Free)E + p*V (eV/cell) -118038.9584
Target enthalpy (eV/cell) -118087.3865
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 1.999 0.575 0.030 0.215 0.215 0.186 0.094 0.077 0.122
0.121 0.075 0.090 0.091 0.109
134 2.028 0.611 0.027 0.216 0.210 0.184 0.095 0.079 0.127
0.120 0.071 0.088 0.090 0.108
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.720 1.828 -0.021 1.701 1.670 1.759 -0.091 -0.070 -0.083
0.005 0.008 0.003 0.004 0.008
2 6.789 1.853 -0.033 1.652 1.918 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.794 1.842 -0.031 1.632 1.931 1.696 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
4 6.757 1.833 -0.031 1.799 1.687 1.709 -0.101 -0.079 -0.091
0.008 0.006 0.004 0.007 0.006
5 6.795 1.842 -0.031 1.632 1.930 1.697 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
6 6.744 1.833 -0.029 1.789 1.687 1.695 -0.099 -0.077 -0.086
0.008 0.006 0.004 0.007 0.006
7 6.778 1.854 -0.033 1.651 1.901 1.683 -0.072 -0.150 -0.085
0.006 0.007 0.005 0.006 0.006
8 6.791 1.846 -0.032 1.665 1.922 1.662 -0.085 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.722 1.823 -0.019 1.711 1.671 1.757 -0.093 -0.073 -0.081
0.005 0.008 0.003 0.004 0.008
10 6.791 1.853 -0.033 1.653 1.918 1.669 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.788 1.848 -0.033 1.617 1.925 1.701 -0.069 -0.146 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.661 1.737 0.029 1.742 1.728 1.583 -0.064 -0.060 -0.050
0.006 0.004 0.003 0.001 0.003
25 6.791 1.865 -0.043 1.765 1.738 1.739 -0.107 -0.103 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.792 1.861 -0.041 1.737 1.742 1.764 -0.096 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.788 1.865 -0.042 1.765 1.736 1.736 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.791 1.861 -0.041 1.734 1.741 1.766 -0.095 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.780 1.860 -0.039 1.791 1.709 1.726 -0.108 -0.099 -0.091
0.006 0.007 0.006 0.007 0.005
30 6.789 1.864 -0.043 1.726 1.732 1.775 -0.092 -0.102 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.803 1.860 -0.042 1.732 1.783 1.743 -0.098 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.819 1.882 -0.056 1.800 1.706 1.756 -0.115 -0.085 -0.109
0.008 0.009 0.007 0.008 0.008
33 6.803 1.860 -0.042 1.732 1.784 1.743 -0.098 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.809 1.886 -0.057 1.799 1.686 1.758 -0.114 -0.080 -0.109
0.007 0.009 0.007 0.008 0.008
35 6.804 1.860 -0.042 1.726 1.785 1.746 -0.096 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
36 6.765 1.874 -0.043 1.786 1.689 1.729 -0.103 -0.096 -0.104
0.006 0.007 0.007 0.007 0.007
49 6.813 1.855 -0.041 1.765 1.737 1.772 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.810 1.855 -0.041 1.763 1.753 1.756 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.833 1.857 -0.046 1.782 1.751 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.811 1.856 -0.041 1.752 1.758 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.825 1.858 -0.045 1.775 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.753 1.757 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.858 -0.045 1.776 1.745 1.774 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.805 1.856 -0.040 1.746 1.757 1.760 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.834 1.854 -0.043 1.769 1.768 1.774 -0.107 -0.109 -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 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.222 0.385 0.238 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.252 0.239 0.206
14 11.192 0.360 0.237 1.970 1.982 1.974 1.978 1.969 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.254
15 11.223 0.386 0.236 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.251 0.239 0.207
16 11.193 0.360 0.237 1.969 1.982 1.974 1.978 1.969 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.255
17 11.183 0.413 0.204 1.977 1.978 1.974 1.987 1.965 0.009
0.008 0.007 0.003 0.006 0.236 0.226 0.190
18 11.247 0.429 0.239 1.968 1.982 1.974 1.975 1.961 0.007
0.004 0.009 0.010 0.005 0.182 0.241 0.262
19 11.172 0.336 0.233 1.971 1.978 1.974 1.979 1.969 0.007
0.005 0.007 0.005 0.007 0.229 0.235 0.236
20 11.217 0.300 0.358 1.978 1.976 1.955 1.967 1.982 0.005
0.009 0.007 0.007 0.004 0.234 0.216 0.219
21 11.173 0.338 0.232 1.971 1.979 1.974 1.979 1.969 0.007
0.005 0.007 0.005 0.007 0.229 0.235 0.236
22 11.228 0.334 0.345 1.979 1.976 1.952 1.966 1.983 0.004
0.009 0.007 0.008 0.004 0.231 0.213 0.215
23 11.178 0.348 0.227 1.970 1.980 1.974 1.982 1.970 0.007
0.005 0.007 0.004 0.007 0.232 0.232 0.232
24 11.186 0.345 0.241 1.977 1.981 1.974 1.975 1.971 0.006
0.005 0.008 0.005 0.006 0.234 0.237 0.221
37 11.246 0.457 0.178 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.221 0.233 0.241
38 11.217 0.399 0.206 1.978 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.242 0.228 0.226
39 11.191 0.316 0.264 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.007 0.006 0.006 0.222 0.242 0.241
40 11.205 0.399 0.204 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.236 0.227 0.224
41 11.189 0.315 0.263 1.980 1.978 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.222 0.242 0.240
42 11.207 0.400 0.204 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.236 0.227 0.224
43 11.212 0.411 0.199 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.221 0.224 0.240
44 11.221 0.318 0.274 1.978 1.976 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.241 0.252 0.231
45 11.239 0.431 0.194 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.006 0.006 0.227 0.226 0.244
46 11.165 0.339 0.236 1.973 1.978 1.972 1.981 1.974 0.006
0.005 0.007 0.005 0.006 0.226 0.235 0.221
47 11.212 0.409 0.200 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.221 0.225 0.241
48 11.224 0.318 0.276 1.978 1.976 1.969 1.978 1.977 0.006
0.006 0.007 0.005 0.004 0.241 0.253 0.230
61 11.171 0.335 0.233 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
62 11.182 0.327 0.243 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.232
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.146 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
65 11.170 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.232
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 0.233 0.232 0.226
72 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 380 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.48044800 0.45138225 0.38039768 2 1 O
0.48315519 0.92077009 0.38015894 2 2 O
0.98274219 0.16975819 0.37724558 2 3 O
1.00635721 0.65622151 0.38193069 2 4 O
0.65230014 0.16912653 0.37735843 2 5 O
0.62977059 0.65827418 0.38206805 2 6 O
0.81713634 0.43129165 0.38306371 2 7 O
0.81772916 0.91239816 0.37952159 2 8 O
0.15393161 0.45163798 0.38147742 2 9 O
0.15175574 0.92059496 0.38008624 2 10 O
0.31785908 0.16523662 0.37857555 2 11 O
0.31444826 0.65183997 0.40984670 2 12 O
0.67078857 0.33068321 0.36825478 3 13 Zn
0.64719488 0.84390459 0.36910432 3 14 Zn
0.96490347 0.33214600 0.36844951 3 15 Zn
0.98838275 0.84303982 0.36911376 3 16 Zn
0.31605657 0.33006581 0.37099707 3 17 Zn
0.31674836 0.84922029 0.36911235 3 18 Zn
0.48633375 0.08797360 0.36724360 3 19 Zn
0.56227231 0.55873092 0.34892117 3 20 Zn
0.14884097 0.08814404 0.36726010 3 21 Zn
0.07776199 0.56177059 0.34804117 3 22 Zn
0.81776929 0.07979701 0.36850214 3 23 Zn
0.81774235 0.59472126 0.37243161 3 24 Zn
0.65076528 0.34053690 0.32583010 2 25 O
0.64962434 0.83045375 0.32628855 2 26 O
0.98410922 0.34055297 0.32594496 2 27 O
0.98608102 0.83047511 0.32638251 2 28 O
0.31813853 0.34082958 0.32847315 2 29 O
0.31742919 0.82772749 0.32555590 2 30 O
0.48550181 0.08286490 0.32300822 2 31 O
0.49016032 0.58090186 0.31379294 2 32 O
0.14996759 0.08256176 0.32299924 2 33 O
0.14448466 0.57993199 0.31280644 2 34 O
0.81767278 0.08110914 0.32339046 2 35 O
0.81600526 0.58837433 0.32979804 2 36 O
0.81769626 0.41968301 0.31003682 3 37 Zn
0.81743114 0.91403222 0.31101437 3 38 Zn
0.15356840 0.40075844 0.30772818 3 39 Zn
0.15135769 0.91424114 0.30963962 3 40 Zn
0.48186357 0.40234057 0.30786944 3 41 Zn
0.48432705 0.91434185 0.30970508 3 42 Zn
0.65240563 0.16551669 0.30972577 3 43 Zn
0.66298360 0.67488004 0.30736244 3 44 Zn
0.31766376 0.16694878 0.31069565 3 45 Zn
0.31807725 0.67241067 0.30794358 3 46 Zn
0.98304397 0.16518227 0.30972116 3 47 Zn
0.96930473 0.67598505 0.30713259 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
0.15039281 0.58979609 0.39913285 1 133 Al
0.48116273 0.59127803 0.39879949 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.8966 D
Electric field for dipole correction = -0.000000 0.000000 0.001077 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.3880 -118086.9737 -118086.9777 0.0373 -4.2575
Dipole moment in unit cell = 0.0000 -0.0000 -6.1034 D
Electric field for dipole correction = -0.000000 0.000000 0.001687 Ry/Bohr/e
siesta: 2 -118087.4918 -118087.2893 -118087.2904 0.0314 -3.7955
Dipole moment in unit cell = 0.0000 -0.0000 -4.9341 D
Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 3 -118087.3670 -118087.1505 -118087.1539 0.0209 -4.0351
Dipole moment in unit cell = 0.0000 -0.0000 -4.8187 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 4 -118087.3646 -118087.1797 -118087.1814 0.0182 -4.0472
Dipole moment in unit cell = 0.0000 -0.0000 -4.0383 D
Electric field for dipole correction = -0.000000 0.000000 0.001116 Ry/Bohr/e
siesta: 5 -118087.3623 -118087.3189 -118087.3205 0.0053 -4.1449
Dipole moment in unit cell = 0.0000 -0.0000 -4.1683 D
Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 6 -118087.3584 -118087.3379 -118087.3394 0.0032 -4.1372
Dipole moment in unit cell = 0.0000 -0.0000 -4.2274 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 7 -118087.3577 -118087.3418 -118087.3436 0.0026 -4.1311
Dipole moment in unit cell = 0.0000 -0.0000 -4.2385 D
Electric field for dipole correction = -0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 8 -118087.3574 -118087.3494 -118087.3512 0.0013 -4.1401
Dipole moment in unit cell = 0.0000 -0.0000 -4.2435 D
Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 9 -118087.3574 -118087.3498 -118087.3512 0.0013 -4.1393
Dipole moment in unit cell = 0.0000 -0.0000 -4.2597 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 10 -118087.3571 -118087.3531 -118087.3546 0.0006 -4.1377
Dipole moment in unit cell = 0.0000 -0.0000 -4.2590 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 11 -118087.3571 -118087.3535 -118087.3550 0.0005 -4.1378
Dipole moment in unit cell = 0.0000 -0.0000 -4.2511 D
Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: E_KS(eV) = -118087.3552
siesta: Atomic forces (eV/Ang):
1 0.048614 0.600489 0.172934
2 -0.099358 -0.450341 0.095199
3 0.022099 0.129242 0.106783
4 0.809340 0.468226 0.353817
5 0.022336 0.091749 0.127541
6 -1.134893 0.307773 0.627401
7 -0.036186 -0.164181 -0.105238
8 0.059542 -0.389804 0.126038
9 -0.122609 0.151513 -0.306812
10 -0.030282 -0.317704 0.167905
11 -0.056864 0.534467 0.083355
12 0.305930 -0.838911 -0.725815
13 -0.172660 -0.211855 0.340464
14 0.189835 0.316776 0.114272
15 0.182592 -0.215225 0.364031
16 -0.294806 0.243566 0.142567
17 0.155128 0.317618 0.092881
18 0.262488 0.294996 -0.142996
19 -0.238240 -0.166145 0.170115
20 0.213651 -0.731134 0.934088
21 0.240449 -0.184595 0.186574
22 -0.273277 -1.069123 1.681960
23 -0.005973 -0.073350 -0.023470
24 0.031743 -0.034759 0.249846
25 0.095099 0.182654 -0.209481
26 -0.021230 -0.304216 -0.492101
27 -0.018378 0.191091 -0.235122
28 -0.015169 -0.346461 -0.529981
29 -0.085528 -0.223315 -0.805618
30 0.021522 0.084821 0.219344
31 -0.132659 -0.006164 -0.101183
32 -0.218388 0.115449 -0.021063
33 0.133842 0.012577 -0.086921
34 0.247485 0.266823 -0.111924
35 -0.007999 0.239200 -0.043076
36 0.079994 -0.194753 -0.592020
37 0.001339 0.084862 -0.242558
38 0.049787 0.038884 -0.024377
39 0.224505 -0.219368 -0.108193
40 -0.044547 0.013078 0.127608
41 -0.243707 -0.313508 -0.163191
42 -0.002584 0.005912 0.111527
43 -0.060264 -0.081937 -0.106972
44 0.142883 0.587662 -0.711008
45 0.011773 0.169948 0.061592
46 -0.065714 -0.019087 -0.573362
47 0.045916 -0.082092 -0.049539
48 -0.176421 0.598991 -0.461119
49 0.002097 0.260622 0.986255
50 0.005557 -0.261483 0.796583
51 0.033350 -0.273340 -0.159287
52 -0.017149 -0.184786 0.524888
53 -0.033298 -0.238058 -0.088609
54 0.012573 -0.189525 0.540157
55 0.013858 0.218934 0.749531
56 0.372258 0.057923 0.408449
57 -0.014162 0.216421 0.681844
58 -0.403606 0.063723 0.240069
59 -0.005900 0.237372 0.896803
60 0.012524 0.104398 0.129507
61 -0.019428 0.046686 0.117493
62 -0.025742 -0.035179 -0.400829
63 -0.016803 0.109175 0.116414
64 -0.129261 0.031962 0.085244
65 0.044932 0.104334 0.115859
66 0.155829 0.022919 0.118357
67 0.001801 -0.258589 -0.390285
68 0.003728 0.020282 -0.233563
69 0.034668 -0.252242 -0.267774
70 -0.032993 0.237130 -0.279309
71 -0.032483 -0.255812 -0.267068
72 0.033970 0.225280 -0.268698
73 0.002895 -0.003237 -0.021657
74 0.001572 -0.001154 0.111198
75 0.007104 -0.008177 -0.015899
76 0.032905 -0.000080 0.114742
77 -0.005560 -0.008898 -0.018025
78 -0.030644 -0.000611 0.114841
79 0.000283 0.059401 0.046562
80 -0.001027 -0.022177 0.043407
81 -0.017342 0.057486 0.086913
82 0.006079 -0.046316 0.075607
83 0.019820 0.057883 0.091362
84 -0.003207 -0.046925 0.078831
85 0.002913 -0.000153 0.081476
86 0.002139 0.073452 0.009489
87 -0.001218 0.017926 0.099460
88 -0.000957 0.081503 0.053078
89 -0.003819 -0.001569 0.090475
90 -0.004103 0.072938 0.019311
91 0.012455 -0.048964 -0.151476
92 0.010689 0.004081 -0.130154
93 -0.000325 -0.044568 -0.168793
94 -0.000404 0.006103 -0.125918
95 -0.013100 -0.049085 -0.158748
96 -0.010844 0.009162 -0.126023
97 -0.000034 0.029370 0.156631
98 0.000453 0.010615 0.183360
99 -0.000916 0.032463 0.162183
100 -0.000770 0.013915 0.184773
101 0.001513 0.031203 0.161579
102 0.001889 0.013277 0.184331
103 0.002407 -0.011494 0.037445
104 0.002429 -0.027744 0.023044
105 0.000679 -0.010983 0.033276
106 0.001164 -0.027109 0.016194
107 -0.002610 -0.009582 0.035436
108 -0.002411 -0.026362 0.020335
109 -0.002019 -0.168811 -0.166374
110 -0.000023 -0.167943 -0.183525
111 0.002157 -0.167683 -0.166816
112 0.000383 -0.167021 -0.183657
113 -0.001208 -0.166098 -0.167942
114 -0.001298 -0.167320 -0.183968
115 0.000331 0.057933 -0.208091
116 0.000256 0.080360 -0.206059
117 -0.001487 0.057661 -0.206666
118 -0.002356 0.078402 -0.206610
119 0.000847 0.054240 -0.205820
120 0.000240 0.080607 -0.203586
121 0.000327 0.070408 -0.342777
122 -0.000127 0.062536 -0.336593
123 0.000100 0.070931 -0.336710
124 0.000362 0.063757 -0.333101
125 -0.000522 0.069896 -0.350604
126 -0.000025 0.061168 -0.347862
127 0.000040 -0.029423 -0.205831
128 -0.000066 -0.031089 -0.207773
129 0.000042 -0.030300 -0.210717
130 -0.000025 -0.031382 -0.210002
131 -0.000068 -0.028261 -0.197521
132 0.000024 -0.029451 -0.196167
133 1.309711 -0.043356 -0.191251
134 -1.237605 -0.151455 -0.338521
----------------------------------------
Tot 0.114569 -0.977620 -0.859162
----------------------------------------
Max 1.681960
Res 0.267338 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.681960 constrained
Stress-tensor-Voigt (kbar): -17.56 -15.63 -9.54 0.03 0.29 -0.13
(Free)E + p*V (eV/cell) -118040.2328
Target enthalpy (eV/cell) -118087.3567
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 2.001 0.573 0.029 0.217 0.214 0.182 0.094 0.076 0.125
0.122 0.076 0.094 0.091 0.109
134 2.033 0.612 0.027 0.219 0.210 0.180 0.095 0.077 0.130
0.120 0.072 0.091 0.091 0.109
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.712 1.826 -0.019 1.695 1.672 1.752 -0.089 -0.070 -0.082
0.005 0.007 0.003 0.004 0.008
2 6.785 1.855 -0.033 1.651 1.913 1.667 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.006 0.006
3 6.795 1.842 -0.031 1.632 1.928 1.698 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
4 6.760 1.831 -0.030 1.800 1.694 1.709 -0.102 -0.081 -0.090
0.008 0.006 0.003 0.007 0.006
5 6.795 1.842 -0.031 1.633 1.927 1.699 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
6 6.747 1.831 -0.029 1.792 1.694 1.695 -0.100 -0.079 -0.086
0.008 0.006 0.004 0.007 0.006
7 6.775 1.856 -0.033 1.650 1.890 1.687 -0.072 -0.148 -0.085
0.005 0.007 0.005 0.006 0.006
8 6.791 1.847 -0.032 1.668 1.918 1.663 -0.085 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.719 1.822 -0.017 1.709 1.674 1.751 -0.092 -0.074 -0.080
0.004 0.008 0.003 0.004 0.008
10 6.789 1.854 -0.033 1.653 1.914 1.668 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.006 0.006
11 6.788 1.849 -0.033 1.619 1.922 1.702 -0.069 -0.146 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.647 1.735 0.032 1.737 1.731 1.563 -0.060 -0.064 -0.044
0.005 0.004 0.003 0.002 0.003
25 6.790 1.867 -0.044 1.763 1.737 1.739 -0.108 -0.103 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.789 1.861 -0.041 1.736 1.740 1.763 -0.095 -0.103 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.787 1.866 -0.043 1.763 1.736 1.736 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.788 1.861 -0.041 1.733 1.738 1.764 -0.095 -0.103 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.779 1.861 -0.039 1.791 1.709 1.724 -0.108 -0.099 -0.091
0.006 0.007 0.006 0.007 0.005
30 6.787 1.864 -0.043 1.724 1.730 1.775 -0.091 -0.101 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.802 1.860 -0.042 1.731 1.783 1.743 -0.097 -0.111 -0.096
0.006 0.008 0.005 0.008 0.006
32 6.817 1.882 -0.057 1.796 1.716 1.748 -0.115 -0.086 -0.108
0.007 0.009 0.007 0.008 0.008
33 6.802 1.860 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096
0.006 0.008 0.005 0.008 0.006
34 6.810 1.887 -0.058 1.797 1.694 1.751 -0.114 -0.081 -0.108
0.007 0.009 0.007 0.008 0.008
35 6.802 1.860 -0.042 1.724 1.785 1.745 -0.095 -0.111 -0.096
0.006 0.008 0.005 0.007 0.006
36 6.765 1.878 -0.045 1.788 1.693 1.722 -0.103 -0.097 -0.104
0.006 0.007 0.007 0.007 0.007
49 6.812 1.855 -0.041 1.765 1.735 1.772 -0.103 -0.100 -0.104
0.007 0.007 0.006 0.007 0.007
50 6.809 1.855 -0.041 1.762 1.752 1.755 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.832 1.857 -0.046 1.782 1.750 1.771 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.771 1.751 1.763 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.832 1.857 -0.045 1.782 1.750 1.771 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.811 1.856 -0.041 1.752 1.757 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.824 1.858 -0.045 1.774 1.746 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.753 1.756 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.858 -0.045 1.776 1.744 1.774 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.804 1.856 -0.040 1.746 1.756 1.759 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.833 1.854 -0.043 1.768 1.768 1.774 -0.107 -0.109 -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 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.774 1.761 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.225 0.383 0.242 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.253 0.238 0.207
14 11.192 0.359 0.238 1.970 1.982 1.974 1.978 1.969 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.254
15 11.225 0.385 0.239 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.252 0.238 0.208
16 11.192 0.359 0.238 1.970 1.982 1.974 1.978 1.970 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.254
17 11.185 0.420 0.201 1.977 1.978 1.974 1.987 1.965 0.009
0.008 0.007 0.003 0.006 0.236 0.223 0.190
18 11.250 0.430 0.241 1.968 1.981 1.974 1.975 1.961 0.007
0.004 0.009 0.010 0.006 0.182 0.240 0.263
19 11.172 0.336 0.233 1.972 1.979 1.974 1.979 1.969 0.007
0.004 0.007 0.005 0.007 0.229 0.235 0.236
20 11.222 0.292 0.354 1.978 1.976 1.959 1.968 1.982 0.004
0.008 0.007 0.007 0.005 0.237 0.221 0.223
21 11.174 0.338 0.232 1.972 1.979 1.974 1.979 1.970 0.007
0.004 0.007 0.005 0.007 0.229 0.234 0.236
22 11.231 0.324 0.344 1.980 1.976 1.955 1.966 1.983 0.004
0.009 0.007 0.008 0.004 0.234 0.218 0.219
23 11.178 0.347 0.228 1.971 1.980 1.973 1.983 1.970 0.007
0.005 0.007 0.004 0.007 0.233 0.231 0.232
24 11.181 0.335 0.246 1.976 1.981 1.974 1.975 1.971 0.006
0.005 0.007 0.005 0.006 0.235 0.235 0.222
37 11.249 0.459 0.178 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.220 0.234 0.241
38 11.220 0.403 0.205 1.979 1.979 1.977 1.979 1.974 0.005
0.005 0.007 0.005 0.005 0.243 0.228 0.227
39 11.193 0.315 0.266 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.007 0.006 0.006 0.222 0.243 0.241
40 11.207 0.402 0.203 1.978 1.979 1.975 1.979 1.975 0.005
0.006 0.007 0.005 0.005 0.236 0.227 0.224
41 11.190 0.314 0.264 1.980 1.978 1.971 1.977 1.975 0.004
0.004 0.007 0.006 0.006 0.223 0.242 0.240
42 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.005
0.006 0.007 0.005 0.005 0.236 0.227 0.224
43 11.214 0.415 0.197 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.220 0.224 0.241
44 11.224 0.316 0.277 1.978 1.976 1.969 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.243 0.253 0.231
45 11.242 0.435 0.192 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.227 0.226 0.244
46 11.167 0.347 0.231 1.973 1.978 1.972 1.981 1.974 0.007
0.005 0.007 0.005 0.006 0.225 0.234 0.221
47 11.214 0.413 0.198 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.220 0.225 0.241
48 11.227 0.315 0.280 1.978 1.975 1.969 1.978 1.977 0.006
0.006 0.007 0.005 0.004 0.242 0.254 0.230
61 11.171 0.336 0.233 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
62 11.182 0.327 0.243 1.976 1.981 1.972 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.232
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.143 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.181 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.233 0.232 0.225
72 11.181 0.346 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 381 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.48000514 0.45043509 0.38062827 2 1 O
0.48314274 0.92080458 0.37980182 2 2 O
0.98301168 0.17002380 0.37714197 2 3 O
1.00700962 0.65648067 0.38201467 2 4 O
0.65205690 0.16943742 0.37724840 2 5 O
0.62903155 0.65850566 0.38207865 2 6 O
0.81718247 0.43098278 0.38264805 2 7 O
0.81783711 0.91247124 0.37913727 2 8 O
0.15440910 0.45060443 0.38169386 2 9 O
0.15168858 0.92066793 0.37974866 2 10 O
0.31784828 0.16613596 0.37834968 2 11 O
0.31445647 0.65275225 0.40826758 2 12 O
0.66885117 0.33127359 0.36823371 3 13 Zn
0.64737241 0.84330085 0.36889300 3 14 Zn
0.96675656 0.33253643 0.36840155 3 15 Zn
0.98810238 0.84254541 0.36890250 3 16 Zn
0.31612481 0.33071155 0.37084121 3 17 Zn
0.31695797 0.84903663 0.36892624 3 18 Zn
0.48623863 0.08761782 0.36712585 3 19 Zn
0.55639540 0.56077457 0.34947678 3 20 Zn
0.14895690 0.08782627 0.36713981 3 21 Zn
0.08323605 0.56374848 0.34872366 3 22 Zn
0.81774457 0.08046566 0.36824799 3 23 Zn
0.81792324 0.59439051 0.37201695 3 24 Zn
0.65067940 0.33992709 0.32574321 2 25 O
0.64966849 0.83013004 0.32610078 2 26 O
0.98423487 0.33995700 0.32585007 2 27 O
0.98599817 0.83005666 0.32616932 2 28 O
0.31808547 0.34035336 0.32834949 2 29 O
0.31744860 0.82784516 0.32541485 2 30 O
0.48540435 0.08276728 0.32293748 2 31 O
0.48959545 0.58068838 0.31399039 2 32 O
0.15005244 0.08247770 0.32293344 2 33 O
0.14524090 0.57968668 0.31304403 2 34 O
0.81768614 0.08105537 0.32328282 2 35 O
0.81612528 0.58788612 0.32957321 2 36 O
0.81763988 0.41897456 0.31002781 3 37 Zn
0.81745947 0.91384497 0.31090651 3 38 Zn
0.15330286 0.40082532 0.30771612 3 39 Zn
0.15121845 0.91396734 0.30963422 3 40 Zn
0.48222157 0.40227465 0.30786214 3 41 Zn
0.48445916 0.91407161 0.30969591 3 42 Zn
0.65225694 0.16537334 0.30971137 3 43 Zn
0.66295071 0.67448882 0.30732828 3 44 Zn
0.31766698 0.16662465 0.31059381 3 45 Zn
0.31825181 0.67222059 0.30785597 3 46 Zn
0.98318637 0.16505721 0.30971137 3 47 Zn
0.96957894 0.67555395 0.30716174 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
0.15021569 0.58866158 0.39937367 1 133 Al
0.48137769 0.58977566 0.39894993 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -3.5752 D
Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.4055 -118087.6034 -118087.6049 0.0327 -4.1249
Dipole moment in unit cell = 0.0000 -0.0000 -5.0117 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 2 -118087.4862 -118087.3468 -118087.3521 0.0433 -4.1017
Dipole moment in unit cell = 0.0000 -0.0000 -4.1937 D
Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: 3 -118087.3965 -118087.5013 -118087.5028 0.0180 -4.1130
Dipole moment in unit cell = 0.0000 -0.0000 -4.1460 D
Electric field for dipole correction = -0.000000 0.000000 0.001146 Ry/Bohr/e
siesta: 4 -118087.3947 -118087.4994 -118087.5021 0.0176 -4.1175
Dipole moment in unit cell = 0.0000 -0.0000 -3.8905 D
Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e
siesta: 5 -118087.3943 -118087.4022 -118087.4048 0.0074 -4.1700
Dipole moment in unit cell = 0.0000 -0.0000 -3.9678 D
Electric field for dipole correction = -0.000000 0.000000 0.001097 Ry/Bohr/e
siesta: 6 -118087.3908 -118087.3926 -118087.3945 0.0038 -4.1442
Dipole moment in unit cell = 0.0000 -0.0000 -3.9822 D
Electric field for dipole correction = -0.000000 0.000000 0.001101 Ry/Bohr/e
siesta: 7 -118087.3896 -118087.3872 -118087.3900 0.0025 -4.1309
Dipole moment in unit cell = 0.0000 -0.0000 -3.9340 D
Electric field for dipole correction = -0.000000 0.000000 0.001087 Ry/Bohr/e
siesta: 8 -118087.3899 -118087.3863 -118087.3898 0.0010 -4.1366
Dipole moment in unit cell = 0.0000 -0.0000 -3.9236 D
Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e
siesta: 9 -118087.3899 -118087.3861 -118087.3892 0.0008 -4.1365
Dipole moment in unit cell = 0.0000 -0.0000 -3.9134 D
Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: 10 -118087.3899 -118087.3878 -118087.3908 0.0003 -4.1358
Dipole moment in unit cell = 0.0000 -0.0000 -3.9153 D
Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: E_KS(eV) = -118087.3881
siesta: Atomic forces (eV/Ang):
1 0.062763 0.512926 0.180292
2 -0.021233 -0.478467 0.150767
3 0.020003 0.071056 0.108602
4 0.769723 0.387029 0.422711
5 0.016406 0.050128 0.126651
6 -1.072961 0.208276 0.684432
7 -0.035544 -0.132919 -0.053236
8 0.016194 -0.350438 0.117140
9 -0.126186 0.168739 -0.252691
10 -0.050241 -0.375504 0.195014
11 -0.047348 0.434288 0.110440
12 0.347511 -0.777509 -0.383863
13 -0.014003 -0.227294 0.292862
14 0.181258 0.320738 0.082850
15 0.055506 -0.167192 0.300364
16 -0.243574 0.224859 0.110440
17 0.139256 0.190530 0.022690
18 0.184025 0.262023 -0.172461
19 -0.241523 -0.031391 0.195517
20 0.419692 -0.896649 0.504590
21 0.249678 -0.068624 0.200003
22 -0.335339 -0.976690 1.278574
23 -0.000188 -0.120525 -0.065812
24 -0.009689 -0.071385 0.254212
25 0.077759 0.162063 -0.196425
26 -0.024929 -0.293644 -0.434335
27 -0.009817 0.169731 -0.226655
28 -0.003325 -0.304974 -0.450262
29 -0.069201 -0.163285 -0.773809
30 0.022480 0.028995 0.228959
31 -0.126349 -0.037338 -0.101671
32 -0.172480 0.102303 -0.066993
33 0.129961 -0.021260 -0.090315
34 0.168993 0.274723 -0.029902
35 -0.010812 0.198533 -0.039006
36 0.069776 -0.118581 -0.612303
37 0.020255 0.134028 -0.204917
38 0.042132 0.060445 -0.001078
39 0.192041 -0.228817 -0.093156
40 -0.023307 0.052088 0.105128
41 -0.232746 -0.317432 -0.155480
42 -0.018359 0.051973 0.093425
43 -0.041470 -0.071722 -0.113051
44 0.154537 0.443604 -0.621523
45 0.008476 0.152568 0.056002
46 -0.100291 0.056199 -0.600122
47 0.026798 -0.065148 -0.059044
48 -0.146847 0.398107 -0.426543
49 0.000130 0.256909 0.966047
50 0.004119 -0.263651 0.775073
51 0.036600 -0.252822 -0.163197
52 -0.016168 -0.187675 0.515368
53 -0.035768 -0.218399 -0.085113
54 0.012988 -0.193697 0.529970
55 0.010124 0.214630 0.734810
56 0.349585 0.047411 0.402025
57 -0.011233 0.211419 0.666139
58 -0.381253 0.051829 0.249295
59 -0.005114 0.238213 0.882166
60 0.015599 0.097388 0.115366
61 -0.018514 0.054295 0.118716
62 -0.020260 -0.044579 -0.393635
63 -0.011241 0.108453 0.115808
64 -0.123651 0.027069 0.063485
65 0.038421 0.103256 0.115995
66 0.145972 0.019756 0.101382
67 0.000394 -0.258103 -0.389276
68 0.002477 0.032448 -0.235632
69 0.026650 -0.254567 -0.264132
70 -0.028810 0.234866 -0.277931
71 -0.022870 -0.258382 -0.265383
72 0.030788 0.228146 -0.270362
73 0.002642 -0.004724 -0.023289
74 0.000799 0.000756 0.110940
75 0.006030 -0.008572 -0.016668
76 0.031544 0.000842 0.117474
77 -0.004196 -0.009154 -0.019186
78 -0.028373 0.000175 0.115880
79 0.000591 0.059687 0.049079
80 -0.000732 -0.024165 0.045129
81 -0.015754 0.058078 0.084605
82 0.005488 -0.046844 0.075779
83 0.017891 0.058512 0.089482
84 -0.002949 -0.048104 0.080337
85 0.002509 0.000067 0.082735
86 0.001700 0.073502 0.009562
87 -0.001408 0.016711 0.098664
88 -0.001548 0.081605 0.050509
89 -0.003234 -0.001437 0.091488
90 -0.003081 0.072811 0.018135
91 0.010934 -0.049598 -0.151858
92 0.010082 0.005072 -0.130038
93 -0.000117 -0.045400 -0.167585
94 0.000062 0.007379 -0.126338
95 -0.011784 -0.050230 -0.159521
96 -0.010693 0.010216 -0.126175
97 0.000026 0.029590 0.156559
98 0.000572 0.010674 0.183670
99 -0.000818 0.032362 0.161560
100 -0.000666 0.013915 0.184830
101 0.001355 0.031151 0.161048
102 0.001615 0.013325 0.184599
103 0.002342 -0.011244 0.037082
104 0.002349 -0.028070 0.022872
105 0.000464 -0.010713 0.033394
106 0.001103 -0.027360 0.016347
107 -0.002314 -0.009378 0.035390
108 -0.002253 -0.026596 0.020321
109 -0.001851 -0.168723 -0.166268
110 0.000013 -0.168161 -0.183787
111 0.001945 -0.167636 -0.166678
112 0.000259 -0.167288 -0.183790
113 -0.001160 -0.166084 -0.167737
114 -0.001204 -0.167698 -0.184052
115 0.000221 0.057892 -0.207914
116 0.000167 0.080596 -0.206054
117 -0.001308 0.057609 -0.206541
118 -0.002209 0.078681 -0.206716
119 0.000779 0.054265 -0.205988
120 0.000179 0.080857 -0.203729
121 0.000303 0.070324 -0.343534
122 -0.000136 0.062378 -0.337269
123 0.000078 0.070863 -0.337532
124 0.000324 0.063597 -0.333779
125 -0.000457 0.069790 -0.351373
126 0.000025 0.061011 -0.348540
127 0.000036 -0.029291 -0.204985
128 -0.000066 -0.030983 -0.206919
129 0.000041 -0.030175 -0.209874
130 -0.000028 -0.031290 -0.209146
131 -0.000062 -0.028135 -0.196676
132 0.000027 -0.029349 -0.195313
133 1.162632 0.029191 -0.221524
134 -1.146500 0.027838 -0.279129
----------------------------------------
Tot 0.218653 -1.331701 -1.064043
----------------------------------------
Max 1.278574
Res 0.245720 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.278574 constrained
Stress-tensor-Voigt (kbar): -17.68 -15.88 -10.07 0.02 0.13 -0.14
(Free)E + p*V (eV/cell) -118039.2785
Target enthalpy (eV/cell) -118087.3913
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 1.999 0.574 0.030 0.216 0.215 0.184 0.094 0.076 0.122
0.121 0.075 0.091 0.091 0.109
134 2.029 0.611 0.027 0.217 0.210 0.183 0.095 0.079 0.128
0.120 0.072 0.089 0.091 0.109
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.718 1.827 -0.020 1.699 1.670 1.757 -0.091 -0.070 -0.083
0.005 0.008 0.003 0.004 0.008
2 6.788 1.854 -0.033 1.652 1.916 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.795 1.842 -0.031 1.632 1.930 1.697 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
4 6.758 1.833 -0.031 1.799 1.688 1.709 -0.101 -0.080 -0.090
0.008 0.006 0.004 0.007 0.006
5 6.795 1.842 -0.031 1.632 1.929 1.698 -0.070 -0.148 -0.085
0.006 0.006 0.004 0.006 0.007
6 6.744 1.833 -0.029 1.790 1.689 1.695 -0.099 -0.078 -0.086
0.008 0.006 0.004 0.007 0.006
7 6.778 1.855 -0.033 1.651 1.899 1.684 -0.072 -0.149 -0.085
0.006 0.007 0.005 0.006 0.006
8 6.791 1.846 -0.032 1.666 1.921 1.662 -0.085 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.722 1.823 -0.018 1.710 1.672 1.756 -0.093 -0.073 -0.081
0.004 0.008 0.003 0.004 0.008
10 6.790 1.853 -0.033 1.653 1.917 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.788 1.848 -0.033 1.618 1.925 1.701 -0.069 -0.146 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.658 1.736 0.030 1.741 1.729 1.579 -0.063 -0.061 -0.049
0.006 0.004 0.003 0.002 0.003
25 6.791 1.865 -0.043 1.765 1.737 1.739 -0.107 -0.103 -0.096
0.007 0.008 0.006 0.007 0.006
26 6.792 1.861 -0.041 1.737 1.741 1.764 -0.096 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.788 1.865 -0.043 1.765 1.736 1.736 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.790 1.861 -0.041 1.734 1.740 1.765 -0.095 -0.103 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.780 1.861 -0.039 1.791 1.709 1.725 -0.108 -0.099 -0.091
0.006 0.007 0.006 0.007 0.005
30 6.788 1.864 -0.043 1.725 1.732 1.775 -0.092 -0.102 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.803 1.860 -0.042 1.732 1.783 1.743 -0.098 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.818 1.882 -0.056 1.799 1.708 1.755 -0.115 -0.085 -0.109
0.008 0.009 0.007 0.008 0.008
33 6.803 1.860 -0.042 1.731 1.783 1.743 -0.098 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.809 1.887 -0.057 1.799 1.687 1.756 -0.114 -0.080 -0.109
0.007 0.009 0.007 0.008 0.008
35 6.803 1.860 -0.042 1.726 1.785 1.745 -0.096 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
36 6.765 1.875 -0.044 1.786 1.690 1.727 -0.103 -0.096 -0.104
0.006 0.007 0.007 0.007 0.007
49 6.813 1.855 -0.041 1.765 1.737 1.772 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.810 1.855 -0.041 1.763 1.753 1.755 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.833 1.857 -0.046 1.782 1.751 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.771 1.751 1.763 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.751 1.772 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.811 1.856 -0.041 1.752 1.758 1.763 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.825 1.858 -0.045 1.775 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.753 1.757 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.858 -0.045 1.776 1.745 1.774 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.804 1.856 -0.040 1.746 1.756 1.760 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.833 1.854 -0.043 1.769 1.768 1.774 -0.107 -0.109 -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 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 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 6.818 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 -0.041 1.765 1.747 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 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.223 0.384 0.239 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.252 0.239 0.206
14 11.192 0.360 0.237 1.970 1.982 1.974 1.978 1.969 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.254
15 11.223 0.386 0.237 1.972 1.976 1.975 1.982 1.967 0.007
0.007 0.008 0.004 0.005 0.251 0.239 0.207
16 11.193 0.360 0.237 1.969 1.982 1.974 1.978 1.969 0.006
0.003 0.007 0.007 0.007 0.200 0.238 0.255
17 11.184 0.415 0.204 1.977 1.978 1.974 1.987 1.965 0.009
0.008 0.007 0.003 0.006 0.236 0.225 0.190
18 11.248 0.429 0.240 1.968 1.982 1.974 1.975 1.961 0.007
0.004 0.009 0.010 0.005 0.182 0.241 0.262
19 11.172 0.336 0.233 1.971 1.978 1.974 1.979 1.969 0.007
0.005 0.007 0.005 0.007 0.229 0.235 0.236
20 11.218 0.298 0.357 1.978 1.976 1.956 1.967 1.982 0.004
0.009 0.007 0.007 0.005 0.235 0.217 0.220
21 11.173 0.338 0.232 1.971 1.979 1.974 1.979 1.969 0.007
0.005 0.007 0.005 0.007 0.229 0.235 0.236
22 11.228 0.331 0.345 1.979 1.976 1.953 1.966 1.983 0.004
0.009 0.007 0.008 0.004 0.231 0.214 0.216
23 11.178 0.348 0.227 1.970 1.980 1.974 1.982 1.970 0.007
0.005 0.007 0.004 0.007 0.233 0.232 0.232
24 11.185 0.342 0.242 1.977 1.981 1.974 1.975 1.971 0.006
0.005 0.008 0.005 0.006 0.234 0.237 0.221
37 11.247 0.458 0.178 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.221 0.234 0.241
38 11.218 0.400 0.206 1.978 1.979 1.977 1.979 1.974 0.006
0.005 0.007 0.005 0.005 0.242 0.228 0.226
39 11.192 0.316 0.264 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.007 0.006 0.006 0.222 0.243 0.241
40 11.205 0.399 0.204 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.236 0.227 0.224
41 11.189 0.315 0.263 1.980 1.978 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.222 0.242 0.240
42 11.207 0.401 0.203 1.978 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.236 0.227 0.224
43 11.213 0.412 0.199 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.220 0.224 0.240
44 11.222 0.317 0.275 1.978 1.976 1.970 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.242 0.252 0.231
45 11.240 0.432 0.193 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.006 0.006 0.227 0.226 0.244
46 11.165 0.341 0.235 1.973 1.978 1.972 1.981 1.974 0.007
0.005 0.007 0.005 0.006 0.225 0.235 0.221
47 11.212 0.410 0.200 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.221 0.225 0.241
48 11.224 0.317 0.277 1.978 1.976 1.969 1.978 1.977 0.006
0.006 0.007 0.005 0.004 0.241 0.253 0.230
61 11.171 0.335 0.233 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
62 11.182 0.327 0.243 1.976 1.981 1.973 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.232
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.146 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.230
65 11.170 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
67 11.184 0.341 0.234 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.231
69 11.176 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 11.180 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.232
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 0.233 0.232 0.225
72 11.180 0.346 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.233 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 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
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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0433
* Maximum dynamic memory allocated = 383 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.48090323 0.45360246 0.38043847 2 1 O
0.48307549 0.91908786 0.38044491 2 2 O
0.98269922 0.16988403 0.37738122 2 3 O
1.00915399 0.65745080 0.38223548 2 4 O
0.65247751 0.16915875 0.37751167 2 5 O
0.62579396 0.65889358 0.38261896 2 6 O
0.81697227 0.43097016 0.38321084 2 7 O
0.81774485 0.91114416 0.37979271 2 8 O
0.15320547 0.45269899 0.38117311 2 9 O
0.15158445 0.91925371 0.38039918 2 10 O
0.31767360 0.16633734 0.37876867 2 11 O
0.31584207 0.64871422 0.41025817 2 12 O
0.67161948 0.32962121 0.36850223 3 13 Zn
0.64784254 0.84529816 0.36926836 3 14 Zn
0.96427807 0.33138490 0.36871537 3 15 Zn
0.98753158 0.84404939 0.36930019 3 16 Zn
0.31658536 0.33043368 0.37108686 3 17 Zn
0.31739245 0.85021700 0.36905754 3 18 Zn
0.48540599 0.08802721 0.36745628 3 19 Zn
0.56665149 0.55467212 0.34907646 3 20 Zn
0.14979200 0.08805055 0.36747759 3 21 Zn
0.07390654 0.55746313 0.34876682 3 22 Zn
0.81777985 0.07907103 0.36856509 3 23 Zn
0.81762055 0.59462411 0.37282792 3 24 Zn
0.65111733 0.34138060 0.32571039 2 25 O
0.64950386 0.82957927 0.32602185 2 26 O
0.98401221 0.34141704 0.32580437 2 27 O
0.98610558 0.82960455 0.32611452 2 28 O
0.31788453 0.34047897 0.32790145 2 29 O
0.31751070 0.82777459 0.32580641 2 30 O
0.48503831 0.08277957 0.32295806 2 31 O
0.48972535 0.58135593 0.31364811 2 32 O
0.15045139 0.08252621 0.32295604 2 33 O
0.14481797 0.58100115 0.31267336 2 34 O
0.81762318 0.08182523 0.32340808 2 35 O
0.81623090 0.58818491 0.32940382 2 36 O
0.81780355 0.42047424 0.30987456 3 37 Zn
0.81758760 0.91432850 0.31106289 3 38 Zn
0.15446233 0.39993087 0.30765806 3 39 Zn
0.15132772 0.91454795 0.30972745 3 40 Zn
0.48076360 0.40126519 0.30774654 3 41 Zn
0.48419272 0.91464663 0.30978513 3 42 Zn
0.65230695 0.16533253 0.30964056 3 43 Zn
0.66362015 0.67660421 0.30687341 3 44 Zn
0.31769637 0.16762859 0.31078776 3 45 Zn
0.31759397 0.67269345 0.30749641 3 46 Zn
0.98308653 0.16501263 0.30967769 3 47 Zn
0.96858860 0.67756903 0.30677289 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
0.15514962 0.59041731 0.39884268 1 133 Al
0.47645347 0.59206300 0.39850395 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.6159 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.9151 -118087.3029 -118087.3061 0.0753 -4.2787
Dipole moment in unit cell = 0.0000 -0.0000 -4.2863 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 2 -118088.1224 -118087.7031 -118087.7031 0.0898 -3.8607
Dipole moment in unit cell = 0.0000 -0.0000 -4.4437 D
Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 3 -118087.8536 -118087.5504 -118087.5623 0.0266 -4.0827
Dipole moment in unit cell = 0.0000 -0.0000 -4.4069 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 4 -118087.8628 -118087.5781 -118087.5784 0.0241 -4.0636
Dipole moment in unit cell = 0.0000 -0.0000 -3.8722 D
Electric field for dipole correction = -0.000000 0.000000 0.001070 Ry/Bohr/e
siesta: 5 -118087.8445 -118087.7375 -118087.7380 0.0087 -4.1604
Dipole moment in unit cell = 0.0000 -0.0000 -3.8559 D
Electric field for dipole correction = -0.000000 0.000000 0.001066 Ry/Bohr/e
siesta: 6 -118087.8461 -118087.7572 -118087.7574 0.0120 -4.1553
Dipole moment in unit cell = 0.0000 -0.0000 -4.2698 D
Electric field for dipole correction = -0.000000 0.000000 0.001180 Ry/Bohr/e
siesta: 7 -118087.8339 -118087.8056 -118087.8058 0.0031 -4.1456
Dipole moment in unit cell = 0.0000 -0.0000 -4.2599 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 8 -118087.8339 -118087.8069 -118087.8070 0.0032 -4.1457
Dipole moment in unit cell = 0.0000 -0.0000 -4.2133 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 9 -118087.8337 -118087.8179 -118087.8181 0.0018 -4.1555
Dipole moment in unit cell = 0.0000 -0.0000 -4.2298 D
Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e
siesta: 10 -118087.8334 -118087.8234 -118087.8235 0.0010 -4.1520
Dipole moment in unit cell = 0.0000 -0.0000 -4.2325 D
Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 11 -118087.8335 -118087.8254 -118087.8256 0.0007 -4.1510
Dipole moment in unit cell = 0.0000 -0.0000 -4.2207 D
Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 12 -118087.8336 -118087.8293 -118087.8295 0.0003 -4.1527
Dipole moment in unit cell = 0.0000 -0.0000 -4.2210 D
Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: E_KS(eV) = -118087.8296
siesta: Atomic forces (eV/Ang):
1 -0.207165 0.066156 0.064029
2 -0.021699 -0.074839 0.098726
3 0.074541 -0.077371 0.113497
4 0.601264 0.376533 0.367568
5 -0.063862 -0.140895 0.144590
6 -0.681492 0.304519 0.321683
7 -0.011913 -0.057696 -0.100465
8 0.047100 -0.090806 0.190431
9 0.087537 -0.105139 -0.215105
10 0.042531 -0.107175 0.111585
11 -0.013568 0.473656 0.101677
12 0.027130 -0.481831 -0.453650
13 -0.259380 -0.033191 0.227806
14 0.049100 0.054576 -0.056015
15 0.232024 -0.192387 0.261451
16 -0.116674 0.132384 -0.058201
17 0.149348 0.447683 -0.060265
18 0.021608 0.217625 -0.275851
19 -0.067622 -0.283103 0.150985
20 0.193562 -0.702155 0.171074
21 0.051016 -0.265859 0.147097
22 0.020437 -0.472007 0.225257
23 0.014209 0.033490 0.004902
24 -0.047450 0.191439 0.297430
25 0.035740 0.136699 -0.036276
26 0.030175 -0.012257 -0.253566
27 -0.003636 0.133739 -0.041765
28 -0.051586 -0.034343 -0.272025
29 -0.046382 -0.339836 -0.332969
30 0.013714 0.090332 0.086913
31 -0.049434 0.050474 0.006408
32 0.138608 -0.023420 0.482409
33 0.053149 0.061375 0.010210
34 -0.270946 -0.034752 0.773482
35 -0.009451 0.152699 0.015860
36 0.037088 -0.156465 -0.231333
37 -0.004529 0.011778 -0.267356
38 0.017234 0.007355 -0.042076
39 0.067282 0.110451 -0.134398
40 0.009431 -0.087496 0.091251
41 -0.090325 0.098643 -0.165060
42 -0.031965 -0.088383 0.076888
43 -0.094157 -0.044054 -0.082133
44 -0.122128 0.417239 -0.293434
45 -0.000917 0.177975 -0.022790
46 0.021845 -0.018557 -0.200050
47 0.086133 -0.044001 -0.043642
48 0.021483 0.389094 -0.129592
49 -0.000670 0.255764 0.918158
50 0.003375 -0.250357 0.805596
51 0.028283 -0.290182 -0.222341
52 -0.017999 -0.183189 0.542127
53 -0.024337 -0.255896 -0.171603
54 0.015927 -0.188619 0.554391
55 0.017190 0.213230 0.757998
56 0.381227 0.066152 0.189908
57 -0.020610 0.208579 0.692810
58 -0.418682 0.072792 0.036537
59 -0.002804 0.235218 0.897533
60 0.017986 0.130376 -0.071807
61 -0.015978 0.039538 0.103442
62 -0.014036 -0.048741 -0.416460
63 -0.035108 0.101681 0.113191
64 -0.131788 0.012781 0.111708
65 0.059664 0.097846 0.115707
66 0.146635 0.003871 0.149757
67 -0.003840 -0.253674 -0.398549
68 0.002034 0.032483 -0.238284
69 0.044980 -0.233143 -0.263402
70 -0.022677 0.242593 -0.287627
71 -0.037710 -0.235834 -0.266386
72 0.025682 0.241332 -0.280071
73 0.001987 -0.001751 -0.016131
74 -0.000387 -0.000687 0.111004
75 0.010383 -0.007635 -0.015709
76 0.034887 0.002160 0.116700
77 -0.007931 -0.008302 -0.018787
78 -0.030845 0.001502 0.112590
79 0.001192 0.058570 0.037978
80 -0.000359 -0.022095 0.040958
81 -0.020027 0.054424 0.084872
82 0.004362 -0.044606 0.073724
83 0.021591 0.054853 0.091150
84 -0.002161 -0.046747 0.079968
85 0.005347 0.001885 0.079541
86 0.003320 0.072877 0.010306
87 -0.001701 0.021110 0.101529
88 -0.002429 0.081274 0.052865
89 -0.005774 -0.000010 0.087476
90 -0.003792 0.072079 0.017276
91 0.014410 -0.049606 -0.148329
92 0.010919 0.003691 -0.128975
93 0.000429 -0.044868 -0.168198
94 0.000647 0.003952 -0.126641
95 -0.015817 -0.050878 -0.156761
96 -0.012119 0.008914 -0.125397
97 0.000119 0.028576 0.155720
98 0.000801 0.010776 0.182703
99 -0.001460 0.031874 0.162171
100 -0.001113 0.014178 0.184157
101 0.001894 0.030769 0.161838
102 0.001912 0.013596 0.184316
103 0.002203 -0.011461 0.037076
104 0.002205 -0.027428 0.023571
105 0.001192 -0.010749 0.032602
106 0.001498 -0.027068 0.016255
107 -0.002950 -0.009506 0.034255
108 -0.002512 -0.026297 0.020030
109 -0.002488 -0.168683 -0.166312
110 -0.000303 -0.168291 -0.183401
111 0.002491 -0.167654 -0.166677
112 0.000421 -0.167510 -0.183207
113 -0.001075 -0.165883 -0.168315
114 -0.001053 -0.167573 -0.183724
115 0.000656 0.058411 -0.207839
116 0.000600 0.080113 -0.205834
117 -0.001614 0.058115 -0.206587
118 -0.002549 0.078271 -0.206658
119 0.000648 0.054509 -0.205095
120 0.000083 0.080462 -0.203322
121 0.000436 0.070203 -0.343475
122 -0.000022 0.062502 -0.337310
123 0.000047 0.070709 -0.337361
124 0.000304 0.063785 -0.333775
125 -0.000609 0.069671 -0.351342
126 -0.000039 0.061170 -0.348619
127 0.000054 -0.029314 -0.205023
128 -0.000060 -0.030975 -0.206972
129 0.000040 -0.030189 -0.209908
130 -0.000034 -0.031251 -0.209195
131 -0.000081 -0.028168 -0.196717
132 0.000028 -0.029346 -0.195367
133 0.633970 0.010745 -0.173379
134 -0.384664 -0.155370 -0.360358
----------------------------------------
Tot 0.128859 -0.161675 -0.560541
----------------------------------------
Max 0.918158
Res 0.194109 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.773482 constrained
Stress-tensor-Voigt (kbar): -17.99 -15.89 -8.62 -0.02 -0.02 -0.14
(Free)E + p*V (eV/cell) -118040.9614
Target enthalpy (eV/cell) -118087.8297
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 1.976 0.553 0.030 0.216 0.207 0.178 0.094 0.079 0.125
0.124 0.075 0.094 0.091 0.110
134 1.989 0.564 0.029 0.218 0.207 0.177 0.094 0.080 0.127
0.124 0.073 0.093 0.093 0.110
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.728 1.826 -0.021 1.715 1.681 1.750 -0.095 -0.072 -0.083
0.005 0.007 0.003 0.004 0.008
2 6.788 1.855 -0.034 1.661 1.910 1.663 -0.086 -0.144 -0.068
0.007 0.006 0.005 0.007 0.006
3 6.795 1.841 -0.031 1.629 1.929 1.701 -0.069 -0.148 -0.086
0.006 0.006 0.004 0.006 0.007
4 6.752 1.829 -0.028 1.794 1.695 1.702 -0.100 -0.080 -0.089
0.008 0.006 0.003 0.007 0.006
5 6.796 1.842 -0.031 1.630 1.928 1.702 -0.069 -0.148 -0.086
0.006 0.006 0.004 0.006 0.007
6 6.742 1.826 -0.026 1.787 1.696 1.693 -0.097 -0.079 -0.086
0.007 0.006 0.003 0.006 0.005
7 6.773 1.856 -0.033 1.646 1.888 1.688 -0.071 -0.147 -0.085
0.006 0.007 0.005 0.006 0.007
8 6.795 1.847 -0.033 1.675 1.915 1.661 -0.086 -0.145 -0.069
0.007 0.006 0.004 0.007 0.006
9 6.731 1.825 -0.021 1.720 1.680 1.752 -0.097 -0.074 -0.082
0.005 0.008 0.003 0.004 0.008
10 6.788 1.855 -0.034 1.659 1.911 1.664 -0.085 -0.144 -0.068
0.007 0.006 0.005 0.007 0.006
11 6.791 1.849 -0.033 1.618 1.922 1.705 -0.069 -0.146 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.692 1.738 0.025 1.749 1.739 1.610 -0.063 -0.069 -0.056
0.005 0.004 0.004 0.003 0.003
25 6.787 1.868 -0.044 1.761 1.735 1.739 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.790 1.861 -0.041 1.736 1.741 1.761 -0.094 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.784 1.867 -0.043 1.761 1.734 1.735 -0.107 -0.102 -0.094
0.007 0.008 0.006 0.007 0.006
28 6.789 1.861 -0.041 1.734 1.740 1.763 -0.094 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.785 1.862 -0.041 1.791 1.716 1.724 -0.108 -0.101 -0.090
0.006 0.007 0.006 0.007 0.005
30 6.786 1.864 -0.042 1.731 1.724 1.774 -0.093 -0.100 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.801 1.859 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.806 1.880 -0.054 1.788 1.718 1.741 -0.112 -0.089 -0.105
0.007 0.008 0.007 0.008 0.008
33 6.801 1.859 -0.042 1.730 1.783 1.743 -0.097 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.796 1.884 -0.054 1.789 1.697 1.744 -0.111 -0.085 -0.105
0.007 0.008 0.007 0.008 0.007
35 6.802 1.860 -0.042 1.725 1.784 1.744 -0.096 -0.111 -0.096
0.006 0.008 0.005 0.007 0.006
36 6.761 1.880 -0.046 1.785 1.688 1.723 -0.102 -0.097 -0.104
0.006 0.007 0.007 0.007 0.007
49 6.814 1.854 -0.041 1.765 1.737 1.773 -0.103 -0.101 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.809 1.855 -0.041 1.762 1.753 1.755 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.833 1.857 -0.046 1.782 1.752 1.771 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.771 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.833 1.857 -0.045 1.782 1.752 1.771 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.770 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.811 1.856 -0.041 1.753 1.756 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.828 1.858 -0.045 1.776 1.747 1.774 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.754 1.755 1.765 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.828 1.859 -0.046 1.777 1.746 1.775 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.803 1.856 -0.040 1.746 1.757 1.758 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.836 1.855 -0.043 1.769 1.769 1.776 -0.107 -0.109 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 1.769 -0.108 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.774 1.761 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 -0.041 1.765 1.747 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 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.226 0.382 0.245 1.971 1.976 1.975 1.982 1.966 0.007
0.007 0.008 0.004 0.005 0.252 0.239 0.206
14 11.190 0.357 0.240 1.970 1.983 1.974 1.977 1.967 0.006
0.003 0.007 0.007 0.007 0.201 0.237 0.252
15 11.227 0.384 0.243 1.972 1.976 1.975 1.982 1.966 0.007
0.007 0.008 0.004 0.005 0.252 0.239 0.207
16 11.190 0.357 0.240 1.970 1.983 1.974 1.977 1.968 0.006
0.003 0.007 0.007 0.007 0.201 0.237 0.252
17 11.188 0.426 0.199 1.977 1.978 1.975 1.987 1.965 0.009
0.008 0.008 0.003 0.006 0.235 0.222 0.189
18 11.244 0.419 0.249 1.968 1.981 1.974 1.974 1.959 0.007
0.004 0.009 0.010 0.005 0.182 0.241 0.262
19 11.179 0.345 0.229 1.972 1.980 1.975 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.229 0.234 0.236
20 11.230 0.297 0.344 1.979 1.976 1.961 1.970 1.982 0.004
0.008 0.007 0.007 0.004 0.237 0.228 0.225
21 11.179 0.345 0.228 1.972 1.980 1.975 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.229 0.234 0.236
22 11.237 0.323 0.337 1.979 1.976 1.959 1.969 1.983 0.004
0.009 0.008 0.007 0.004 0.234 0.225 0.220
23 11.181 0.350 0.227 1.972 1.980 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.232 0.231 0.233
24 11.198 0.356 0.238 1.977 1.982 1.975 1.975 1.971 0.006
0.005 0.008 0.005 0.006 0.233 0.234 0.226
37 11.242 0.450 0.181 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.221 0.234 0.240
38 11.224 0.405 0.204 1.978 1.979 1.977 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.243 0.229 0.228
39 11.191 0.311 0.268 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.007 0.006 0.006 0.225 0.243 0.239
40 11.208 0.402 0.202 1.978 1.979 1.975 1.979 1.975 0.006
0.006 0.007 0.005 0.005 0.236 0.227 0.225
41 11.189 0.311 0.266 1.980 1.978 1.971 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.225 0.242 0.239
42 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.006
0.006 0.007 0.005 0.005 0.236 0.227 0.225
43 11.215 0.416 0.197 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.219 0.225 0.240
44 11.221 0.311 0.279 1.978 1.975 1.969 1.978 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.252 0.232
45 11.239 0.427 0.195 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.244
46 11.167 0.349 0.228 1.973 1.978 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.233 0.223
47 11.214 0.414 0.198 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.219 0.225 0.241
48 11.221 0.311 0.280 1.978 1.975 1.969 1.978 1.977 0.005
0.006 0.007 0.005 0.004 0.242 0.252 0.232
61 11.171 0.335 0.233 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
62 11.181 0.324 0.244 1.976 1.981 1.972 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.232
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.144 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.142 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
67 11.185 0.341 0.235 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.228
68 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 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 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.233 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 0.233 0.231 0.226
72 11.181 0.345 0.230 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.233 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 11.171 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 385 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.48180132 0.45676982 0.38024868 2 1 O
0.48300825 0.91737115 0.38108799 2 2 O
0.98238677 0.16974427 0.37762046 2 3 O
1.01129835 0.65842094 0.38245629 2 4 O
0.65289812 0.16888009 0.37777493 2 5 O
0.62255637 0.65928150 0.38315926 2 6 O
0.81676208 0.43095754 0.38377362 2 7 O
0.81765260 0.90981708 0.38044815 2 8 O
0.15200183 0.45479355 0.38065236 2 9 O
0.15148031 0.91783950 0.38104970 2 10 O
0.31749893 0.16653871 0.37918765 2 11 O
0.31722767 0.64467620 0.41224876 2 12 O
0.67438779 0.32796883 0.36877074 3 13 Zn
0.64831266 0.84729546 0.36964373 3 14 Zn
0.96179958 0.33023337 0.36902920 3 15 Zn
0.98696079 0.84555337 0.36969788 3 16 Zn
0.31704591 0.33015580 0.37133252 3 17 Zn
0.31782694 0.85139737 0.36918884 3 18 Zn
0.48457334 0.08843659 0.36778671 3 19 Zn
0.57690759 0.54856966 0.34867613 3 20 Zn
0.15062709 0.08827484 0.36781538 3 21 Zn
0.06457702 0.55117778 0.34880997 3 22 Zn
0.81781513 0.07767640 0.36888219 3 23 Zn
0.81731786 0.59485770 0.37363888 3 24 Zn
0.65155525 0.34283411 0.32567757 2 25 O
0.64933922 0.82902849 0.32594292 2 26 O
0.98378955 0.34287708 0.32575867 2 27 O
0.98621300 0.82915244 0.32605972 2 28 O
0.31768359 0.34060457 0.32745341 2 29 O
0.31757279 0.82770402 0.32619796 2 30 O
0.48467227 0.08279186 0.32297864 2 31 O
0.48985524 0.58202349 0.31330584 2 32 O
0.15085033 0.08257472 0.32297864 2 33 O
0.14439503 0.58231563 0.31230269 2 34 O
0.81756021 0.08259510 0.32353335 2 35 O
0.81633652 0.58848369 0.32923443 2 36 O
0.81796722 0.42197393 0.30972131 3 37 Zn
0.81771574 0.91481202 0.31121928 3 38 Zn
0.15562181 0.39903642 0.30759999 3 39 Zn
0.15143698 0.91512857 0.30982068 3 40 Zn
0.47930564 0.40025572 0.30763094 3 41 Zn
0.48392627 0.91522164 0.30987436 3 42 Zn
0.65235696 0.16529173 0.30956975 3 43 Zn
0.66428959 0.67871960 0.30641854 3 44 Zn
0.31772575 0.16863253 0.31098171 3 45 Zn
0.31693613 0.67316631 0.30713684 3 46 Zn
0.98298668 0.16496805 0.30964401 3 47 Zn
0.96759825 0.67958412 0.30638404 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
0.16008355 0.59217304 0.39831170 1 133 Al
0.47152926 0.59435033 0.39805797 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.3377 D
Electric field for dipole correction = -0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.9812 -118087.4034 -118087.4035 0.0568 -4.3924
Dipole moment in unit cell = 0.0000 -0.0000 -6.9936 D
Electric field for dipole correction = -0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 2 -118088.2482 -118087.7418 -118087.7418 0.0544 -3.7155
Dipole moment in unit cell = 0.0000 -0.0000 -5.5226 D
Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e
siesta: 3 -118087.9234 -118087.6183 -118087.6195 0.0209 -4.0768
Dipole moment in unit cell = 0.0000 -0.0000 -5.4402 D
Electric field for dipole correction = -0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 4 -118087.9225 -118087.6480 -118087.6480 0.0183 -4.0762
Dipole moment in unit cell = 0.0000 -0.0000 -4.2044 D
Electric field for dipole correction = -0.000000 0.000000 0.001162 Ry/Bohr/e
siesta: 5 -118087.9137 -118087.8216 -118087.8216 0.0117 -4.2144
Dipole moment in unit cell = 0.0000 -0.0000 -4.4267 D
Electric field for dipole correction = -0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 6 -118087.9043 -118087.8525 -118087.8525 0.0058 -4.2105
Dipole moment in unit cell = 0.0000 -0.0000 -4.5845 D
Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 7 -118087.9018 -118087.8656 -118087.8656 0.0033 -4.2061
Dipole moment in unit cell = 0.0000 -0.0000 -4.6089 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 8 -118087.9001 -118087.8819 -118087.8819 0.0018 -4.2160
Dipole moment in unit cell = 0.0000 -0.0000 -4.6199 D
Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 9 -118087.9000 -118087.8827 -118087.8827 0.0018 -4.2147
Dipole moment in unit cell = 0.0000 -0.0000 -4.6345 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 10 -118087.8997 -118087.8919 -118087.8919 0.0010 -4.2131
Dipole moment in unit cell = 0.0000 -0.0000 -4.6291 D
Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 11 -118087.8998 -118087.8925 -118087.8925 0.0009 -4.2135
Dipole moment in unit cell = 0.0000 -0.0000 -4.6177 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 12 -118087.8998 -118087.8957 -118087.8957 0.0002 -4.2143
Dipole moment in unit cell = 0.0000 -0.0000 -4.6180 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: E_KS(eV) = -118087.8976
siesta: Atomic forces (eV/Ang):
1 -0.489220 -0.400302 -0.056790
2 0.000045 0.291185 0.083136
3 0.123221 -0.239924 0.106992
4 0.462072 0.358992 0.250853
5 -0.140859 -0.351860 0.146121
6 -0.287347 0.427209 0.019319
7 0.011015 -0.003353 -0.123591
8 0.079937 0.169454 0.193848
9 0.391544 -0.350269 -0.124507
10 0.135308 0.149860 0.047519
11 0.024471 0.499598 0.143967
12 -0.480416 -0.261750 -0.493646
13 -0.561588 0.323113 0.200431
14 -0.099688 -0.504225 -0.271927
15 0.560289 -0.129237 0.243182
16 0.040327 -0.132701 -0.288432
17 0.145359 0.751735 -0.179625
18 -0.153228 0.245546 -0.376936
19 0.123209 -0.513081 0.054532
20 -0.146254 -0.139096 -0.014034
21 -0.163813 -0.454106 0.027991
22 0.339494 -0.382531 -0.583537
23 0.025187 0.211639 0.109492
24 -0.055802 0.473663 0.459199
25 -0.000014 0.134498 0.124629
26 0.086902 0.283832 -0.081824
27 -0.003284 0.119777 0.138014
28 -0.099253 0.247221 -0.102206
29 -0.018861 -0.532180 0.082753
30 0.004699 0.161570 -0.071667
31 0.027172 0.144796 0.118743
32 0.462464 -0.186338 0.965010
33 -0.022763 0.149362 0.115098
34 -0.691235 -0.303865 1.296534
35 -0.008213 0.120488 0.073768
36 0.009859 -0.209026 0.070996
37 -0.017141 -0.214350 -0.321780
38 -0.013004 -0.025483 -0.082393
39 -0.050657 0.409752 -0.191138
40 0.038989 -0.202375 0.083778
41 -0.013418 0.445916 -0.174887
42 -0.033116 -0.213005 0.062442
43 -0.139257 -0.030113 -0.063755
44 -0.367767 0.273065 -0.071037
45 -0.013809 0.161992 -0.154693
46 0.150455 -0.098152 0.270486
47 0.147786 -0.025371 -0.028567
48 0.203058 0.096649 0.054583
49 -0.001692 0.251185 0.873302
50 0.002619 -0.234409 0.836593
51 0.017758 -0.333003 -0.279887
52 -0.020277 -0.175407 0.570544
53 -0.010098 -0.298927 -0.257305
54 0.019220 -0.180192 0.580582
55 0.024829 0.211364 0.786889
56 0.413724 0.081266 -0.048327
57 -0.030741 0.205221 0.725116
58 -0.457023 0.090948 -0.189957
59 -0.000457 0.230915 0.915234
60 0.021659 0.167912 -0.280880
61 -0.013331 0.023203 0.085453
62 -0.007973 -0.049357 -0.438657
63 -0.060150 0.093775 0.108363
64 -0.141452 0.000859 0.167363
65 0.081945 0.091298 0.113281
66 0.149078 -0.009609 0.205574
67 -0.008042 -0.246275 -0.407513
68 0.001595 0.027328 -0.240443
69 0.065013 -0.209111 -0.264514
70 -0.015985 0.248363 -0.298786
71 -0.054325 -0.210487 -0.269305
72 0.020051 0.254208 -0.293637
73 0.001357 0.001677 -0.007121
74 -0.001600 -0.002922 0.110609
75 0.014977 -0.006284 -0.013238
76 0.038634 0.002914 0.114781
77 -0.011879 -0.007058 -0.016867
78 -0.033732 0.002238 0.108125
79 0.001717 0.056619 0.027141
80 0.000051 -0.018781 0.036369
81 -0.024730 0.049889 0.085963
82 0.003158 -0.041396 0.071888
83 0.025749 0.050327 0.093747
84 -0.001273 -0.044426 0.079849
85 0.008356 0.004117 0.075268
86 0.005245 0.071777 0.011407
87 -0.002009 0.025989 0.103619
88 -0.003311 0.080568 0.056062
89 -0.008480 0.001824 0.082374
90 -0.004805 0.070863 0.016795
91 0.018049 -0.048745 -0.144864
92 0.012024 0.001565 -0.128300
93 0.000981 -0.043701 -0.169154
94 0.001242 -0.000217 -0.127463
95 -0.020015 -0.050657 -0.154060
96 -0.013811 0.006855 -0.125024
97 0.000216 0.027484 0.155247
98 0.000992 0.010985 0.181495
99 -0.002172 0.031333 0.163169
100 -0.001651 0.014549 0.183383
101 0.002488 0.030288 0.163054
102 0.002230 0.014009 0.183922
103 0.002067 -0.011890 0.037127
104 0.002076 -0.026608 0.024548
105 0.001959 -0.011033 0.031801
106 0.001932 -0.026571 0.016243
107 -0.003606 -0.009847 0.033094
108 -0.002860 -0.025818 0.019800
109 -0.003159 -0.168776 -0.166634
110 -0.000665 -0.168380 -0.182930
111 0.003070 -0.167799 -0.166955
112 0.000630 -0.167688 -0.182558
113 -0.000982 -0.165778 -0.169200
114 -0.000903 -0.167394 -0.183406
115 0.001122 0.059151 -0.207904
116 0.001075 0.079481 -0.205734
117 -0.001951 0.058843 -0.206777
118 -0.002935 0.077702 -0.206712
119 0.000517 0.054973 -0.204320
120 -0.000015 0.079907 -0.202954
121 0.000608 0.070041 -0.343451
122 0.000072 0.062711 -0.337478
123 0.000016 0.070472 -0.337230
124 0.000260 0.064064 -0.333853
125 -0.000755 0.069470 -0.351346
126 -0.000111 0.061383 -0.348805
127 0.000075 -0.029334 -0.204956
128 -0.000055 -0.030943 -0.206931
129 0.000038 -0.030199 -0.209835
130 -0.000041 -0.031182 -0.209151
131 -0.000100 -0.028200 -0.196652
132 0.000030 -0.029319 -0.195326
133 0.107516 0.009437 -0.127739
134 0.473032 -0.334074 -0.465688
----------------------------------------
Tot 0.104754 0.257771 -0.388211
----------------------------------------
Max 1.296534
Res 0.228005 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.296534 constrained
Stress-tensor-Voigt (kbar): -18.27 -15.94 -7.46 -0.04 -0.22 -0.10
(Free)E + p*V (eV/cell) -118041.9429
Target enthalpy (eV/cell) -118087.8976
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 1.967 0.543 0.031 0.217 0.201 0.173 0.093 0.082 0.128
0.125 0.075 0.097 0.092 0.110
134 1.964 0.529 0.032 0.219 0.205 0.172 0.093 0.080 0.126
0.127 0.076 0.098 0.095 0.111
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.734 1.824 -0.021 1.728 1.694 1.740 -0.098 -0.075 -0.082
0.005 0.007 0.003 0.003 0.007
2 6.786 1.856 -0.034 1.668 1.903 1.657 -0.087 -0.143 -0.065
0.007 0.006 0.005 0.007 0.006
3 6.794 1.841 -0.031 1.627 1.928 1.702 -0.068 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.745 1.824 -0.025 1.787 1.703 1.692 -0.098 -0.080 -0.086
0.007 0.006 0.003 0.006 0.005
5 6.795 1.841 -0.031 1.628 1.926 1.703 -0.067 -0.147 -0.087
0.006 0.006 0.004 0.006 0.007
6 6.738 1.820 -0.022 1.782 1.705 1.686 -0.095 -0.081 -0.084
0.007 0.005 0.003 0.006 0.005
7 6.767 1.857 -0.033 1.642 1.877 1.691 -0.070 -0.144 -0.084
0.006 0.007 0.005 0.006 0.007
8 6.798 1.848 -0.034 1.684 1.909 1.660 -0.088 -0.144 -0.067
0.007 0.006 0.004 0.007 0.006
9 6.737 1.826 -0.023 1.728 1.690 1.746 -0.099 -0.075 -0.083
0.005 0.007 0.003 0.003 0.008
10 6.785 1.856 -0.034 1.665 1.905 1.658 -0.087 -0.143 -0.066
0.007 0.006 0.005 0.007 0.006
11 6.793 1.849 -0.034 1.620 1.920 1.706 -0.069 -0.145 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.713 1.747 0.020 1.752 1.740 1.629 -0.060 -0.076 -0.059
0.004 0.005 0.005 0.004 0.003
25 6.784 1.871 -0.044 1.757 1.733 1.740 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.788 1.861 -0.041 1.735 1.741 1.758 -0.093 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.782 1.870 -0.044 1.757 1.733 1.736 -0.107 -0.102 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.788 1.861 -0.041 1.734 1.740 1.759 -0.093 -0.103 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.791 1.863 -0.042 1.790 1.724 1.722 -0.107 -0.103 -0.089
0.006 0.007 0.006 0.007 0.005
30 6.783 1.864 -0.042 1.736 1.716 1.773 -0.094 -0.099 -0.103
0.006 0.006 0.006 0.007 0.006
31 6.800 1.859 -0.042 1.729 1.782 1.743 -0.097 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.793 1.878 -0.051 1.776 1.731 1.728 -0.109 -0.092 -0.102
0.007 0.007 0.006 0.007 0.007
33 6.800 1.859 -0.042 1.728 1.782 1.743 -0.096 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.783 1.882 -0.051 1.778 1.708 1.730 -0.108 -0.089 -0.101
0.007 0.008 0.006 0.007 0.007
35 6.801 1.861 -0.042 1.725 1.784 1.743 -0.096 -0.111 -0.096
0.006 0.007 0.006 0.007 0.006
36 6.760 1.886 -0.048 1.783 1.688 1.720 -0.101 -0.098 -0.105
0.006 0.007 0.007 0.007 0.007
49 6.815 1.854 -0.041 1.766 1.737 1.774 -0.103 -0.100 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.808 1.855 -0.040 1.761 1.753 1.755 -0.103 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
51 6.832 1.857 -0.046 1.781 1.752 1.769 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.833 1.857 -0.046 1.782 1.752 1.770 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.754 1.755 1.765 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.831 1.859 -0.046 1.777 1.748 1.775 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.755 1.753 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.859 -0.047 1.778 1.747 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.803 1.855 -0.040 1.745 1.758 1.757 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.839 1.855 -0.044 1.770 1.770 1.778 -0.108 -0.109 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -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 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.774 1.761 1.769 -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 1.764 1.769 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.749 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 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 6.818 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 -0.041 1.765 1.747 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 -0.041 1.766 1.747 1.771 -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 11.229 0.379 0.253 1.970 1.976 1.975 1.982 1.965 0.007
0.007 0.008 0.004 0.004 0.253 0.240 0.205
14 11.188 0.355 0.244 1.971 1.983 1.974 1.976 1.966 0.006
0.003 0.008 0.008 0.007 0.203 0.236 0.249
15 11.230 0.380 0.249 1.971 1.976 1.975 1.982 1.966 0.007
0.007 0.008 0.004 0.005 0.253 0.240 0.207
16 11.187 0.353 0.243 1.971 1.983 1.974 1.977 1.967 0.006
0.003 0.007 0.007 0.007 0.202 0.237 0.250
17 11.191 0.436 0.196 1.978 1.979 1.975 1.988 1.965 0.009
0.008 0.008 0.003 0.007 0.234 0.218 0.189
18 11.240 0.409 0.258 1.968 1.979 1.974 1.973 1.956 0.007
0.004 0.009 0.010 0.006 0.184 0.242 0.261
19 11.186 0.353 0.225 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.229 0.233 0.236
20 11.245 0.303 0.329 1.979 1.976 1.967 1.972 1.981 0.004
0.008 0.008 0.007 0.005 0.239 0.238 0.229
21 11.185 0.352 0.225 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.229 0.233 0.236
22 11.248 0.321 0.327 1.979 1.976 1.964 1.972 1.982 0.004
0.008 0.008 0.007 0.005 0.236 0.236 0.223
23 11.183 0.351 0.227 1.972 1.980 1.974 1.983 1.972 0.007
0.005 0.007 0.004 0.007 0.232 0.230 0.233
24 11.210 0.367 0.236 1.977 1.982 1.976 1.974 1.971 0.007
0.005 0.008 0.005 0.007 0.232 0.231 0.232
37 11.235 0.440 0.186 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.221 0.235 0.239
38 11.231 0.410 0.203 1.978 1.979 1.977 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.243 0.230 0.230
39 11.190 0.307 0.270 1.980 1.978 1.971 1.976 1.974 0.004
0.004 0.007 0.006 0.006 0.228 0.243 0.238
40 11.210 0.405 0.201 1.978 1.979 1.975 1.979 1.976 0.006
0.006 0.007 0.005 0.005 0.235 0.227 0.225
41 11.188 0.307 0.269 1.980 1.978 1.971 1.976 1.974 0.004
0.004 0.006 0.006 0.006 0.228 0.242 0.237
42 11.211 0.407 0.200 1.978 1.979 1.975 1.979 1.976 0.006
0.006 0.007 0.005 0.005 0.235 0.227 0.226
43 11.216 0.419 0.195 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.218 0.225 0.241
44 11.219 0.306 0.283 1.978 1.974 1.969 1.978 1.976 0.005
0.006 0.007 0.006 0.004 0.244 0.251 0.234
45 11.238 0.422 0.198 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.245
46 11.169 0.355 0.223 1.972 1.978 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.232 0.226
47 11.216 0.418 0.196 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.218 0.225 0.241
48 11.218 0.305 0.284 1.978 1.974 1.969 1.978 1.976 0.005
0.006 0.007 0.006 0.004 0.244 0.251 0.233
61 11.172 0.335 0.233 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
62 11.180 0.321 0.246 1.976 1.981 1.972 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.231
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.142 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.140 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.219 0.228
67 11.186 0.340 0.235 1.976 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.236 0.229
68 11.181 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.232 0.231
69 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 0.231 0.226
70 11.182 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.233
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 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.234 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 0.245 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 386 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.48145401 0.45554494 0.38032207 2 1 O
0.48303426 0.91803504 0.38083930 2 2 O
0.98250760 0.16979832 0.37752794 2 3 O
1.01046908 0.65804577 0.38237090 2 4 O
0.65273546 0.16898786 0.37767312 2 5 O
0.62380841 0.65913148 0.38295031 2 6 O
0.81684337 0.43096242 0.38355598 2 7 O
0.81768828 0.91033029 0.38019468 2 8 O
0.15246730 0.45398354 0.38085375 2 9 O
0.15152058 0.91838641 0.38079813 2 10 O
0.31756648 0.16646084 0.37902562 2 11 O
0.31669183 0.64623779 0.41147895 2 12 O
0.67331722 0.32860784 0.36866690 3 13 Zn
0.64813086 0.84652306 0.36949857 3 14 Zn
0.96275807 0.33067869 0.36890784 3 15 Zn
0.98718153 0.84497175 0.36954409 3 16 Zn
0.31686781 0.33026326 0.37123752 3 17 Zn
0.31765891 0.85094090 0.36913806 3 18 Zn
0.48489534 0.08827827 0.36765892 3 19 Zn
0.57294134 0.55092961 0.34883094 3 20 Zn
0.15030414 0.08818810 0.36768475 3 21 Zn
0.06818494 0.55360846 0.34879328 3 22 Zn
0.81780149 0.07821573 0.36875956 3 23 Zn
0.81743492 0.59476736 0.37332527 3 24 Zn
0.65138590 0.34227201 0.32569027 2 25 O
0.64940289 0.82924148 0.32597345 2 26 O
0.98387565 0.34231245 0.32577634 2 27 O
0.98617146 0.82932728 0.32608091 2 28 O
0.31776130 0.34055600 0.32762668 2 29 O
0.31754878 0.82773131 0.32604654 2 30 O
0.48481383 0.08278710 0.32297068 2 31 O
0.48980501 0.58176533 0.31343820 2 32 O
0.15069605 0.08255596 0.32296990 2 33 O
0.14455859 0.58180729 0.31244604 2 34 O
0.81758456 0.08229737 0.32348491 2 35 O
0.81629568 0.58836815 0.32929993 2 36 O
0.81790392 0.42139397 0.30978058 3 37 Zn
0.81766619 0.91462503 0.31115880 3 38 Zn
0.15517341 0.39938232 0.30762245 3 39 Zn
0.15139473 0.91490403 0.30978462 3 40 Zn
0.47986946 0.40064610 0.30767564 3 41 Zn
0.48402931 0.91499927 0.30983986 3 42 Zn
0.65233762 0.16530751 0.30959714 3 43 Zn
0.66403070 0.67790154 0.30659445 3 44 Zn
0.31771439 0.16824428 0.31090671 3 45 Zn
0.31719054 0.67298345 0.30727589 3 46 Zn
0.98302530 0.16498529 0.30965704 3 47 Zn
0.96798124 0.67880484 0.30653442 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
0.15817550 0.59149406 0.39851704 1 133 Al
0.47343356 0.59346577 0.39823044 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.0928 D
Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.9393 -118088.0435 -118088.0435 0.0244 -4.1706
Dipole moment in unit cell = 0.0000 -0.0000 -5.4122 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 2 -118087.9750 -118087.8954 -118087.8954 0.0339 -4.1696
Dipole moment in unit cell = 0.0000 -0.0000 -4.6940 D
Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 3 -118087.9274 -118087.9826 -118087.9826 0.0132 -4.1695
Dipole moment in unit cell = 0.0000 -0.0000 -4.5916 D
Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 4 -118087.9251 -118087.9644 -118087.9645 0.0094 -4.1874
Dipole moment in unit cell = 0.0000 -0.0000 -4.4517 D
Electric field for dipole correction = -0.000000 0.000000 0.001230 Ry/Bohr/e
siesta: 5 -118087.9263 -118087.9346 -118087.9346 0.0055 -4.2132
Dipole moment in unit cell = 0.0000 -0.0000 -4.4862 D
Electric field for dipole correction = -0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 6 -118087.9246 -118087.9234 -118087.9235 0.0018 -4.1879
Dipole moment in unit cell = 0.0000 -0.0000 -4.5053 D
Electric field for dipole correction = -0.000000 0.000000 0.001245 Ry/Bohr/e
siesta: 7 -118087.9244 -118087.9218 -118087.9218 0.0017 -4.1837
Dipole moment in unit cell = 0.0000 -0.0000 -4.4483 D
Electric field for dipole correction = -0.000000 0.000000 0.001230 Ry/Bohr/e
siesta: 8 -118087.9244 -118087.9219 -118087.9219 0.0009 -4.1878
Dipole moment in unit cell = 0.0000 -0.0000 -4.4478 D
Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: 9 -118087.9244 -118087.9221 -118087.9221 0.0007 -4.1872
Dipole moment in unit cell = 0.0000 -0.0000 -4.4591 D
Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e
siesta: 10 -118087.9243 -118087.9230 -118087.9230 0.0005 -4.1858
Dipole moment in unit cell = 0.0000 -0.0000 -4.4586 D
Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e
siesta: E_KS(eV) = -118087.9233
siesta: Atomic forces (eV/Ang):
1 -0.378648 -0.200881 0.002290
2 -0.011730 0.157467 0.072645
3 0.105093 -0.175484 0.111230
4 0.516716 0.368230 0.298883
5 -0.111610 -0.268323 0.147517
6 -0.456975 0.380260 0.119726
7 0.002509 -0.023228 -0.112071
8 0.067290 0.070724 0.196644
9 0.270881 -0.250653 -0.171578
10 0.101122 0.053927 0.059256
11 0.009023 0.490295 0.122923
12 -0.286485 -0.354980 -0.448234
13 -0.483778 0.187615 0.198088
14 -0.039865 -0.270087 -0.176578
15 0.452010 -0.175301 0.262067
16 -0.018206 -0.006400 -0.189441
17 0.150753 0.634117 -0.120718
18 -0.088087 0.225850 -0.338336
19 0.055353 -0.424761 0.094575
20 -0.098264 -0.435495 0.045966
21 -0.087568 -0.387006 0.076350
22 0.065328 -0.646420 -0.305835
23 0.022488 0.144548 0.074159
24 -0.052676 0.359583 0.461206
25 0.013380 0.134550 0.062758
26 0.065000 0.168163 -0.147663
27 -0.003217 0.123927 0.069387
28 -0.081231 0.137121 -0.167557
29 -0.030296 -0.457107 -0.073389
30 0.008153 0.134512 -0.012460
31 -0.002181 0.107704 0.074714
32 0.339532 -0.119682 0.790418
33 0.006081 0.115008 0.074044
34 -0.537827 -0.209613 1.127066
35 -0.008325 0.131619 0.051564
36 0.019429 -0.187752 -0.036576
37 -0.007226 -0.133880 -0.303693
38 -0.001956 -0.011441 -0.062049
39 -0.001010 0.294628 -0.164188
40 0.026383 -0.167024 0.086570
41 -0.043983 0.318676 -0.170614
42 -0.029986 -0.165390 0.071355
43 -0.121360 -0.033998 -0.072265
44 -0.282862 0.373218 -0.127210
45 -0.006068 0.170697 -0.100876
46 0.099964 -0.069541 0.087828
47 0.121969 -0.029631 -0.034521
48 0.128929 0.243838 0.000795
49 -0.001328 0.253400 0.890866
50 0.002883 -0.240624 0.824753
51 0.022229 -0.316130 -0.257587
52 -0.019444 -0.178587 0.559614
53 -0.015969 -0.281958 -0.224041
54 0.017986 -0.183587 0.570506
55 0.021884 0.211997 0.775671
56 0.401494 0.076157 0.046265
57 -0.026795 0.206420 0.712546
58 -0.442444 0.084650 -0.100859
59 -0.001365 0.232582 0.908803
60 0.020020 0.152969 -0.196803
61 -0.014360 0.029575 0.092469
62 -0.010253 -0.049270 -0.430532
63 -0.050485 0.096951 0.110205
64 -0.137511 0.005232 0.145127
65 0.073352 0.093962 0.114193
66 0.147887 -0.004680 0.183134
67 -0.006466 -0.249335 -0.404483
68 0.001778 0.029778 -0.239837
69 0.057216 -0.218526 -0.264018
70 -0.018620 0.246518 -0.295015
71 -0.047826 -0.220419 -0.268095
72 0.022270 0.249449 -0.288708
73 0.001606 0.000296 -0.010695
74 -0.001174 -0.002029 0.110620
75 0.013187 -0.006890 -0.014279
76 0.037197 0.002735 0.115530
77 -0.010376 -0.007614 -0.017708
78 -0.032594 0.002062 0.109854
79 0.001505 0.057434 0.031071
80 -0.000080 -0.020143 0.038173
81 -0.022899 0.051698 0.085411
82 0.003691 -0.042675 0.072503
83 0.024122 0.052123 0.092610
84 -0.001660 -0.045354 0.079804
85 0.007198 0.003241 0.077002
86 0.004466 0.072240 0.011046
87 -0.001891 0.024097 0.102935
88 -0.002972 0.080848 0.054791
89 -0.007434 0.001097 0.084427
90 -0.004380 0.071373 0.017047
91 0.016644 -0.049159 -0.146133
92 0.011565 0.002445 -0.128524
93 0.000771 -0.044201 -0.168685
94 0.001007 0.001438 -0.127093
95 -0.018397 -0.050830 -0.155039
96 -0.013125 0.007710 -0.125125
97 0.000199 0.027914 0.155370
98 0.000914 0.010911 0.181970
99 -0.001894 0.031544 0.162700
100 -0.001446 0.014398 0.183665
101 0.002254 0.030473 0.162508
102 0.002113 0.013854 0.184074
103 0.002120 -0.011694 0.037094
104 0.002128 -0.026966 0.024142
105 0.001659 -0.010899 0.032118
106 0.001760 -0.026785 0.016221
107 -0.003351 -0.009684 0.033543
108 -0.002724 -0.026022 0.019877
109 -0.002902 -0.168709 -0.166453
110 -0.000519 -0.168332 -0.183088
111 0.002841 -0.167707 -0.166791
112 0.000540 -0.167606 -0.182791
113 -0.001016 -0.165788 -0.168798
114 -0.000960 -0.167456 -0.183505
115 0.000939 0.058824 -0.207846
116 0.000889 0.079723 -0.205759
117 -0.001815 0.058520 -0.206671
118 -0.002779 0.077917 -0.206672
119 0.000566 0.054749 -0.204601
120 0.000025 0.080119 -0.203082
121 0.000522 0.070126 -0.343342
122 0.000024 0.062636 -0.337286
123 0.000024 0.070585 -0.337158
124 0.000270 0.063963 -0.333707
125 -0.000710 0.069564 -0.351227
126 -0.000096 0.061294 -0.348614
127 0.000067 -0.029337 -0.205097
128 -0.000057 -0.030971 -0.207059
129 0.000039 -0.030207 -0.209979
130 -0.000040 -0.031223 -0.209280
131 -0.000093 -0.028198 -0.196794
132 0.000030 -0.029345 -0.195454
133 0.310177 0.009366 -0.148123
134 0.142655 -0.266768 -0.426241
----------------------------------------
Tot -0.169574 -0.106555 -0.284247
----------------------------------------
Max 1.127066
Res 0.207899 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.127066 constrained
Stress-tensor-Voigt (kbar): -18.17 -15.92 -7.89 -0.02 -0.15 -0.12
(Free)E + p*V (eV/cell) -118041.6204
Target enthalpy (eV/cell) -118087.9233
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 1.969 0.545 0.031 0.216 0.203 0.175 0.093 0.081 0.127
0.125 0.075 0.096 0.092 0.110
134 1.972 0.541 0.031 0.218 0.206 0.174 0.093 0.080 0.126
0.126 0.075 0.096 0.094 0.111
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.732 1.825 -0.021 1.723 1.689 1.744 -0.097 -0.074 -0.083
0.005 0.007 0.003 0.003 0.007
2 6.787 1.856 -0.034 1.666 1.906 1.659 -0.087 -0.143 -0.066
0.007 0.006 0.005 0.007 0.006
3 6.794 1.841 -0.031 1.628 1.928 1.702 -0.068 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.748 1.826 -0.026 1.790 1.700 1.696 -0.098 -0.080 -0.087
0.007 0.006 0.003 0.006 0.005
5 6.796 1.842 -0.031 1.629 1.927 1.702 -0.068 -0.147 -0.087
0.006 0.006 0.004 0.006 0.007
6 6.740 1.822 -0.023 1.784 1.701 1.689 -0.096 -0.080 -0.085
0.007 0.006 0.003 0.006 0.005
7 6.769 1.857 -0.033 1.644 1.882 1.690 -0.071 -0.145 -0.084
0.006 0.007 0.005 0.006 0.007
8 6.797 1.847 -0.033 1.681 1.911 1.660 -0.087 -0.144 -0.068
0.007 0.006 0.004 0.007 0.006
9 6.735 1.826 -0.022 1.725 1.686 1.749 -0.098 -0.075 -0.083
0.005 0.007 0.003 0.004 0.008
10 6.787 1.856 -0.034 1.663 1.908 1.660 -0.086 -0.143 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.792 1.849 -0.034 1.619 1.921 1.706 -0.069 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.707 1.743 0.022 1.751 1.741 1.623 -0.061 -0.073 -0.059
0.004 0.004 0.004 0.004 0.003
25 6.785 1.869 -0.044 1.758 1.734 1.739 -0.107 -0.102 -0.095
0.007 0.008 0.006 0.007 0.006
26 6.789 1.861 -0.041 1.735 1.741 1.760 -0.094 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.783 1.869 -0.043 1.758 1.733 1.735 -0.107 -0.102 -0.094
0.007 0.008 0.006 0.007 0.006
28 6.789 1.861 -0.041 1.734 1.740 1.761 -0.094 -0.103 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.788 1.862 -0.042 1.791 1.721 1.723 -0.107 -0.102 -0.090
0.006 0.007 0.006 0.007 0.005
30 6.784 1.864 -0.042 1.734 1.719 1.773 -0.094 -0.099 -0.103
0.006 0.006 0.006 0.007 0.006
31 6.801 1.859 -0.042 1.729 1.782 1.743 -0.097 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.798 1.879 -0.052 1.781 1.725 1.733 -0.110 -0.091 -0.103
0.007 0.008 0.006 0.007 0.008
33 6.801 1.859 -0.042 1.729 1.783 1.743 -0.097 -0.111 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.788 1.882 -0.052 1.782 1.703 1.735 -0.109 -0.088 -0.103
0.007 0.008 0.007 0.007 0.007
35 6.801 1.861 -0.042 1.725 1.784 1.744 -0.096 -0.111 -0.096
0.006 0.007 0.006 0.007 0.006
36 6.760 1.884 -0.047 1.784 1.688 1.721 -0.101 -0.098 -0.104
0.006 0.007 0.007 0.007 0.007
49 6.815 1.854 -0.041 1.765 1.737 1.773 -0.103 -0.100 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.809 1.855 -0.041 1.761 1.753 1.755 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.832 1.857 -0.046 1.781 1.752 1.770 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.770 1.751 1.762 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.833 1.857 -0.046 1.782 1.752 1.770 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.770 1.751 1.761 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.754 1.755 1.764 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.830 1.859 -0.046 1.777 1.748 1.775 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.754 1.754 1.765 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.859 -0.046 1.777 1.746 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.803 1.855 -0.040 1.745 1.757 1.758 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.838 1.855 -0.044 1.770 1.770 1.777 -0.108 -0.109 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -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 -0.105 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.831 1.854 -0.043 1.774 1.761 1.769 -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 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 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 6.818 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 -0.041 1.765 1.747 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 -0.041 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.228 0.380 0.250 1.971 1.976 1.975 1.982 1.966 0.007
0.007 0.008 0.004 0.005 0.253 0.239 0.205
14 11.189 0.356 0.242 1.971 1.983 1.974 1.976 1.967 0.006
0.003 0.007 0.007 0.007 0.202 0.237 0.250
15 11.229 0.382 0.247 1.971 1.976 1.975 1.982 1.966 0.007
0.007 0.008 0.004 0.005 0.253 0.240 0.207
16 11.188 0.355 0.242 1.970 1.983 1.974 1.977 1.968 0.006
0.003 0.007 0.007 0.007 0.201 0.237 0.251
17 11.190 0.432 0.197 1.977 1.978 1.975 1.988 1.965 0.009
0.008 0.008 0.003 0.007 0.234 0.219 0.189
18 11.241 0.412 0.254 1.968 1.980 1.974 1.974 1.957 0.007
0.004 0.009 0.010 0.006 0.183 0.242 0.261
19 11.183 0.350 0.226 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.229 0.233 0.236
20 11.239 0.301 0.334 1.979 1.976 1.965 1.971 1.981 0.004
0.008 0.008 0.007 0.005 0.238 0.235 0.227
21 11.183 0.350 0.226 1.972 1.980 1.975 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.229 0.233 0.236
22 11.244 0.321 0.331 1.979 1.976 1.962 1.971 1.982 0.004
0.009 0.008 0.007 0.004 0.235 0.232 0.222
23 11.182 0.350 0.226 1.972 1.980 1.974 1.983 1.972 0.007
0.005 0.007 0.004 0.007 0.232 0.231 0.233
24 11.206 0.363 0.237 1.977 1.982 1.976 1.975 1.971 0.007
0.005 0.008 0.005 0.006 0.233 0.232 0.230
37 11.238 0.444 0.184 1.977 1.979 1.974 1.977 1.979 0.005
0.005 0.007 0.006 0.005 0.221 0.235 0.239
38 11.228 0.408 0.203 1.978 1.979 1.977 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.243 0.229 0.229
39 11.191 0.309 0.269 1.980 1.978 1.971 1.976 1.974 0.004
0.004 0.007 0.006 0.006 0.227 0.243 0.238
40 11.209 0.404 0.202 1.978 1.979 1.975 1.979 1.975 0.006
0.006 0.007 0.005 0.005 0.235 0.227 0.225
41 11.188 0.308 0.268 1.980 1.978 1.971 1.976 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.242 0.238
42 11.210 0.406 0.201 1.978 1.979 1.975 1.979 1.975 0.006
0.006 0.007 0.005 0.005 0.235 0.227 0.225
43 11.216 0.418 0.196 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.218 0.225 0.241
44 11.220 0.308 0.281 1.978 1.975 1.969 1.978 1.976 0.005
0.006 0.006 0.005 0.004 0.244 0.251 0.233
45 11.238 0.424 0.197 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.244
46 11.168 0.353 0.224 1.972 1.978 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.232 0.225
47 11.215 0.417 0.197 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.219 0.225 0.241
48 11.219 0.307 0.282 1.978 1.974 1.969 1.978 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.252 0.233
61 11.171 0.335 0.233 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
62 11.180 0.323 0.245 1.976 1.981 1.972 1.981 1.976 0.005
0.004 0.005 0.004 0.005 0.232 0.238 0.231
63 11.169 0.334 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.142 0.309 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.229
65 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.141 0.308 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.219 0.229
67 11.186 0.340 0.235 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.229
68 11.181 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.232 0.231
69 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
70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.234 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 0.231 0.226
72 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.233 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 0.245 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0496
* Maximum dynamic memory allocated = 388 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.47911637 0.45643424 0.38019044 2 1 O
0.48289409 0.91788395 0.38141298 2 2 O
0.98311137 0.16850357 0.37787507 2 3 O
1.01606087 0.66124503 0.38300284 2 4 O
0.65215752 0.16696183 0.37809498 2 5 O
0.61790727 0.66199773 0.38352549 2 6 O
0.81671329 0.43079522 0.38377914 2 7 O
0.81815170 0.90986613 0.38097405 2 8 O
0.15373969 0.45376927 0.38021017 2 9 O
0.15224160 0.91774575 0.38135585 2 10 O
0.31751294 0.16994353 0.37951941 2 11 O
0.31542642 0.64094225 0.41218596 2 12 O
0.67148576 0.32870793 0.36917280 3 13 Zn
0.64815242 0.84610713 0.36948573 3 14 Zn
0.96454626 0.32866409 0.36954761 3 15 Zn
0.98663155 0.84600006 0.36952673 3 16 Zn
0.31838157 0.33438389 0.37122092 3 17 Zn
0.31727585 0.85332032 0.36869443 3 18 Zn
0.48473721 0.08567720 0.36804459 3 19 Zn
0.57947820 0.54361438 0.34861861 3 20 Zn
0.15021068 0.08571223 0.36804672 3 21 Zn
0.06204945 0.54472636 0.34833843 3 22 Zn
0.81800347 0.07820621 0.36910331 3 23 Zn
0.81680494 0.59738280 0.37463556 3 24 Zn
0.65180323 0.34422430 0.32576652 2 25 O
0.64979671 0.82999422 0.32568273 2 26 O
0.98369167 0.34419704 0.32585394 2 27 O
0.98560921 0.82993892 0.32577581 2 28 O
0.31737984 0.33753237 0.32719082 2 29 O
0.31765715 0.82859712 0.32630582 2 30 O
0.48453580 0.08352938 0.32310398 2 31 O
0.49256770 0.58142601 0.31444929 2 32 O
0.15102820 0.08337380 0.32310358 2 33 O
0.14002765 0.58131655 0.31397143 2 34 O
0.81747421 0.08374246 0.32365606 2 35 O
0.81652375 0.58730240 0.32912113 2 36 O
0.81796375 0.42155102 0.30918915 3 37 Zn
0.81774213 0.91489172 0.31117174 3 38 Zn
0.15599184 0.40075141 0.30732036 3 39 Zn
0.15168008 0.91418031 0.30998853 3 40 Zn
0.47848447 0.40209700 0.30732235 3 41 Zn
0.48360360 0.91428270 0.31001675 3 42 Zn
0.65141889 0.16504688 0.30943193 3 43 Zn
0.66228337 0.68195101 0.30606827 3 44 Zn
0.31768761 0.17012233 0.31088476 3 45 Zn
0.31750781 0.67284684 0.30715908 3 46 Zn
0.98391331 0.16475171 0.30957822 3 47 Zn
0.96828932 0.68190168 0.30625854 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
0.16413121 0.59280918 0.39790341 1 133 Al
0.47104587 0.59327915 0.39723580 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 34
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.8690 D
Electric field for dipole correction = -0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.3906 -118087.8446 -118087.8446 0.0586 -4.1274
Dipole moment in unit cell = 0.0000 -0.0000 -0.0241 D
Electric field for dipole correction = -0.000000 0.000000 0.000007 Ry/Bohr/e
siesta: 2 -118089.4048 -118087.9330 -118087.9331 0.1397 -4.1199
Dipole moment in unit cell = 0.0000 -0.0000 -4.7720 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 3 -118088.2873 -118087.9852 -118088.0026 0.0355 -4.2604
Dipole moment in unit cell = 0.0000 -0.0000 -4.5985 D
Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 4 -118088.2938 -118087.9966 -118087.9966 0.0340 -4.2692
Dipole moment in unit cell = 0.0000 -0.0000 -5.1708 D
Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e
siesta: 5 -118088.2657 -118088.1210 -118088.1210 0.0168 -4.1052
Dipole moment in unit cell = 0.0000 -0.0000 -5.2949 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 6 -118088.2670 -118088.1320 -118088.1320 0.0179 -4.0851
Dipole moment in unit cell = 0.0000 -0.0000 -5.1612 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 7 -118088.2532 -118088.2007 -118088.2008 0.0041 -4.1655
Dipole moment in unit cell = 0.0000 -0.0000 -5.2290 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 8 -118088.2524 -118088.2032 -118088.2032 0.0052 -4.1592
Dipole moment in unit cell = 0.0000 -0.0000 -5.3613 D
Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 9 -118088.2484 -118088.2217 -118088.2217 0.0024 -4.1490
Dipole moment in unit cell = 0.0000 -0.0000 -5.3569 D
Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e
siesta: 10 -118088.2484 -118088.2228 -118088.2228 0.0023 -4.1501
Dipole moment in unit cell = 0.0000 -0.0000 -5.3419 D
Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 11 -118088.2482 -118088.2348 -118088.2348 0.0011 -4.1484
Dipole moment in unit cell = 0.0000 -0.0000 -5.3398 D
Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 12 -118088.2482 -118088.2372 -118088.2372 0.0007 -4.1480
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: 13 -118088.2482 -118088.2413 -118088.2413 0.0003 -4.1491
Dipole moment in unit cell = 0.0000 -0.0000 -5.3451 D
Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: E_KS(eV) = -118088.2443
siesta: Atomic forces (eV/Ang):
1 -0.223761 -0.605033 -0.232405
2 0.044416 -0.011603 0.010935
3 0.086401 -0.278890 0.134970
4 -0.008334 0.037538 -0.100274
5 -0.034165 0.147146 0.031301
6 0.398013 0.236171 -0.276045
7 0.031863 0.160809 -0.229892
8 -0.190637 0.064765 0.008528
9 0.244429 -0.098469 0.046282
10 -0.124952 0.052017 0.034090
11 0.010078 0.255130 -0.116288
12 0.785472 0.071606 -0.296161
13 -0.222594 -0.252788 0.336850
14 -0.016177 -0.115711 -0.049061
15 0.132135 0.265794 0.183612
16 0.194318 -0.202666 -0.105581
17 -0.108688 0.416859 -0.092835
18 0.109597 0.404550 -0.296674
19 -0.266333 0.225503 0.041997
20 0.155166 -0.487840 0.349723
21 0.305820 0.237688 0.047235
22 -0.473560 -0.494642 0.881468
23 -0.049793 0.074951 0.148763
24 0.226130 0.082809 0.177559
25 -0.174987 0.150880 0.114315
26 0.040239 0.384754 0.139130
27 0.089454 0.098762 0.118171
28 -0.046397 0.393470 0.093532
29 0.044360 0.007663 -0.097152
30 0.000517 -0.126868 -0.247768
31 -0.021371 -0.060022 0.033018
32 -0.089844 0.171383 0.252576
33 0.013128 -0.073178 0.051872
34 0.388010 0.295224 -0.080521
35 0.000885 0.023940 -0.025452
36 -0.085934 0.041842 0.128454
37 0.003650 -0.117669 0.132392
38 0.004224 0.259777 -0.074190
39 0.011971 0.208150 0.170754
40 -0.005426 0.084950 0.025227
41 -0.098076 0.063129 0.241233
42 -0.003506 0.114395 0.026955
43 0.016875 0.004292 0.107366
44 -0.081970 -0.489559 0.096213
45 0.006139 -0.152987 -0.068871
46 -0.080011 -0.291972 0.424491
47 -0.004250 0.037584 0.083057
48 0.052763 -0.491191 0.141686
49 -0.005850 0.247903 0.661024
50 -0.005302 -0.253002 0.804814
51 0.032614 -0.218122 -0.418776
52 -0.010098 -0.213658 0.596326
53 -0.016413 -0.199783 -0.420708
54 0.016830 -0.226196 0.603265
55 0.021657 0.231407 0.727235
56 0.348870 0.047506 -0.198657
57 -0.029650 0.223236 0.671492
58 -0.391521 0.054704 -0.242239
59 0.001429 0.250671 0.831807
60 0.009920 0.099550 -0.083226
61 -0.007723 0.030896 0.101460
62 0.006039 -0.059328 -0.423602
63 -0.076646 0.098661 0.130642
64 -0.111140 -0.017088 0.095104
65 0.092723 0.092926 0.138468
66 0.104429 -0.016948 0.140461
67 -0.010663 -0.304970 -0.418745
68 -0.005997 0.105427 -0.250101
69 0.050322 -0.246786 -0.270041
70 -0.007937 0.280447 -0.304118
71 -0.038251 -0.243652 -0.277897
72 0.019776 0.305012 -0.318846
73 0.000072 0.001131 -0.015898
74 -0.004574 -0.000382 0.123581
75 0.016779 -0.009138 -0.024816
76 0.034070 0.007006 0.136336
77 -0.012397 -0.009320 -0.031448
78 -0.026599 0.005341 0.124572
79 0.002383 0.069251 0.031698
80 0.001586 -0.035398 0.043629
81 -0.021231 0.059940 0.088252
82 0.002212 -0.048956 0.067150
83 0.021549 0.059961 0.097550
84 -0.001747 -0.053702 0.079637
85 0.009684 -0.003479 0.080343
86 0.003511 0.081432 0.007055
87 -0.003115 0.017324 0.110644
88 -0.004992 0.087773 0.040391
89 -0.008692 -0.005854 0.085907
90 -0.001431 0.079664 0.008288
91 0.017296 -0.056213 -0.150637
92 0.008009 0.009293 -0.125104
93 0.001718 -0.049305 -0.172091
94 0.002859 0.004714 -0.125272
95 -0.020011 -0.059439 -0.160704
96 -0.011437 0.014270 -0.123203
97 0.000510 0.029561 0.153081
98 0.001361 0.009225 0.185833
99 -0.002391 0.033248 0.160591
100 -0.001287 0.012210 0.186268
101 0.002424 0.032228 0.160946
102 0.001448 0.011892 0.187521
103 0.001871 -0.010101 0.039165
104 0.001754 -0.028313 0.022700
105 0.001919 -0.008766 0.034489
106 0.001565 -0.028650 0.015495
107 -0.003341 -0.007768 0.035227
108 -0.002108 -0.027924 0.018412
109 -0.003130 -0.168589 -0.165024
110 -0.000480 -0.168442 -0.185641
111 0.002820 -0.167797 -0.165127
112 0.000166 -0.167886 -0.184928
113 -0.000767 -0.165909 -0.167716
114 -0.000622 -0.167542 -0.185372
115 0.001080 0.056437 -0.208158
116 0.000940 0.082209 -0.205454
117 -0.001675 0.056163 -0.207237
118 -0.002551 0.080508 -0.206804
119 0.000286 0.052282 -0.204806
120 -0.000258 0.082778 -0.203530
121 0.000609 0.070936 -0.343914
122 0.000029 0.061732 -0.337049
123 -0.000028 0.071405 -0.337784
124 0.000205 0.063067 -0.333527
125 -0.000694 0.070352 -0.351863
126 0.000003 0.060386 -0.348459
127 0.000076 -0.029138 -0.204834
128 -0.000054 -0.031050 -0.206675
129 0.000031 -0.030013 -0.209730
130 -0.000049 -0.031318 -0.208885
131 -0.000094 -0.028023 -0.196537
132 0.000035 -0.029448 -0.195072
133 -0.950730 -0.513562 -0.593189
134 -0.228464 0.052519 0.314635
----------------------------------------
Tot -0.201386 0.136065 -0.147367
----------------------------------------
Max 0.950730
Res 0.203413 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.950730 constrained
Stress-tensor-Voigt (kbar): -17.69 -15.76 -8.52 -0.15 0.01 -0.04
(Free)E + p*V (eV/cell) -118041.9716
Target enthalpy (eV/cell) -118088.2444
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 1.946 0.512 0.033 0.217 0.205 0.172 0.094 0.081 0.121
0.126 0.077 0.099 0.097 0.112
134 1.938 0.503 0.033 0.214 0.206 0.168 0.091 0.082 0.127
0.127 0.077 0.097 0.098 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.825 -0.025 1.746 1.712 1.742 -0.104 -0.079 -0.085
0.005 0.007 0.003 0.003 0.008
2 6.783 1.859 -0.035 1.670 1.891 1.661 -0.085 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.795 1.841 -0.031 1.624 1.928 1.706 -0.067 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.736 1.817 -0.019 1.773 1.713 1.686 -0.093 -0.081 -0.084
0.007 0.005 0.003 0.006 0.005
5 6.790 1.843 -0.031 1.624 1.925 1.702 -0.068 -0.146 -0.085
0.006 0.006 0.003 0.006 0.007
6 6.747 1.818 -0.021 1.773 1.718 1.696 -0.093 -0.083 -0.088
0.007 0.006 0.003 0.006 0.005
7 6.758 1.856 -0.031 1.635 1.883 1.684 -0.070 -0.144 -0.084
0.005 0.007 0.005 0.006 0.006
8 6.789 1.851 -0.034 1.680 1.897 1.659 -0.087 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
9 6.742 1.824 -0.023 1.728 1.703 1.745 -0.098 -0.077 -0.086
0.005 0.007 0.003 0.004 0.008
10 6.785 1.859 -0.035 1.670 1.892 1.661 -0.086 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.778 1.850 -0.032 1.610 1.912 1.707 -0.067 -0.144 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.736 1.752 0.016 1.757 1.742 1.653 -0.060 -0.080 -0.065
0.004 0.005 0.005 0.005 0.003
25 6.779 1.873 -0.045 1.755 1.725 1.741 -0.107 -0.101 -0.095
0.007 0.007 0.006 0.007 0.006
26 6.795 1.862 -0.043 1.740 1.743 1.759 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.779 1.872 -0.044 1.755 1.728 1.736 -0.106 -0.102 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.795 1.862 -0.043 1.740 1.744 1.758 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.790 1.864 -0.043 1.781 1.727 1.727 -0.104 -0.103 -0.091
0.006 0.008 0.007 0.007 0.005
30 6.787 1.864 -0.043 1.741 1.719 1.773 -0.096 -0.099 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.796 1.860 -0.041 1.726 1.778 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.805 1.876 -0.052 1.775 1.744 1.737 -0.110 -0.093 -0.105
0.007 0.007 0.006 0.007 0.008
33 6.796 1.859 -0.041 1.727 1.778 1.742 -0.096 -0.110 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.804 1.879 -0.053 1.779 1.728 1.741 -0.112 -0.088 -0.106
0.007 0.008 0.007 0.007 0.007
35 6.795 1.861 -0.041 1.724 1.779 1.740 -0.095 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
36 6.748 1.889 -0.047 1.775 1.679 1.717 -0.099 -0.096 -0.102
0.006 0.006 0.007 0.006 0.007
49 6.820 1.855 -0.042 1.768 1.740 1.775 -0.104 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.041 1.761 1.754 1.754 -0.103 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
51 6.836 1.857 -0.046 1.783 1.753 1.772 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.837 1.857 -0.046 1.783 1.753 1.773 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.753 1.756 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.834 1.859 -0.047 1.780 1.749 1.777 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.754 1.755 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.832 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.803 1.855 -0.040 1.744 1.761 1.756 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.838 1.855 -0.044 1.773 1.766 1.778 -0.108 -0.108 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 -0.105 -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 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.748 1.768 -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 -0.041 1.765 1.747 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 1.765 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.234 0.390 0.246 1.971 1.976 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.255 0.238 0.203
14 11.191 0.359 0.241 1.972 1.983 1.974 1.976 1.968 0.006
0.003 0.008 0.007 0.007 0.203 0.234 0.251
15 11.227 0.385 0.245 1.972 1.976 1.975 1.983 1.965 0.007
0.007 0.008 0.004 0.005 0.252 0.238 0.204
16 11.190 0.354 0.243 1.971 1.983 1.974 1.976 1.968 0.006
0.003 0.008 0.007 0.007 0.204 0.234 0.251
17 11.185 0.423 0.201 1.977 1.978 1.975 1.987 1.966 0.010
0.008 0.008 0.003 0.007 0.234 0.219 0.192
18 11.234 0.396 0.265 1.970 1.978 1.974 1.973 1.956 0.007
0.004 0.009 0.010 0.005 0.184 0.240 0.262
19 11.191 0.358 0.223 1.973 1.979 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.230 0.233 0.238
20 11.231 0.284 0.333 1.979 1.976 1.968 1.972 1.981 0.004
0.008 0.007 0.007 0.005 0.239 0.235 0.233
21 11.191 0.358 0.223 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.230 0.233 0.237
22 11.227 0.296 0.331 1.979 1.975 1.964 1.972 1.982 0.004
0.008 0.007 0.007 0.004 0.238 0.232 0.227
23 11.185 0.352 0.227 1.972 1.980 1.974 1.983 1.972 0.006
0.004 0.007 0.004 0.007 0.232 0.231 0.234
24 11.229 0.399 0.223 1.977 1.983 1.976 1.976 1.971 0.007
0.005 0.008 0.005 0.007 0.230 0.227 0.234
37 11.228 0.432 0.190 1.977 1.979 1.973 1.977 1.979 0.005
0.006 0.007 0.006 0.005 0.221 0.233 0.238
38 11.228 0.404 0.206 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.243 0.230 0.229
39 11.193 0.306 0.271 1.980 1.978 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.228 0.242 0.240
40 11.212 0.406 0.201 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.192 0.311 0.268 1.980 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.228 0.241 0.239
42 11.213 0.406 0.202 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.225
43 11.218 0.423 0.194 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.217 0.224 0.242
44 11.216 0.309 0.280 1.978 1.974 1.969 1.979 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.248 0.234
45 11.229 0.413 0.201 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.243
46 11.186 0.382 0.209 1.974 1.978 1.973 1.982 1.976 0.006
0.005 0.007 0.005 0.006 0.225 0.231 0.226
47 11.218 0.422 0.195 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.218 0.224 0.242
48 11.214 0.307 0.281 1.978 1.974 1.969 1.979 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.248 0.233
61 11.171 0.335 0.233 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
62 11.177 0.320 0.246 1.977 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 11.169 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.143 0.308 0.246 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.228
65 11.170 0.335 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.142 0.309 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.228
67 11.185 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.235 0.235 0.228
68 11.181 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.232
69 11.174 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
70 11.183 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.233
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 0.225
72 11.182 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 0.245 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.197 1.975 1.979 1.977 1.981 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 389 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.47913793 0.45642604 0.38019165 2 1 O
0.48289538 0.91788535 0.38140768 2 2 O
0.98310580 0.16851551 0.37787186 2 3 O
1.01600929 0.66121552 0.38299701 2 4 O
0.65216286 0.16698052 0.37809109 2 5 O
0.61796170 0.66197129 0.38352019 2 6 O
0.81671449 0.43079677 0.38377708 2 7 O
0.81814742 0.90987041 0.38096686 2 8 O
0.15372795 0.45377125 0.38021611 2 9 O
0.15223495 0.91775166 0.38135071 2 10 O
0.31751343 0.16991140 0.37951486 2 11 O
0.31543809 0.64099109 0.41217943 2 12 O
0.67150266 0.32870701 0.36916814 3 13 Zn
0.64815222 0.84611096 0.36948584 3 14 Zn
0.96452976 0.32868268 0.36954171 3 15 Zn
0.98663662 0.84599057 0.36952689 3 16 Zn
0.31836761 0.33434588 0.37122107 3 17 Zn
0.31727938 0.85329837 0.36869852 3 18 Zn
0.48473867 0.08570119 0.36804103 3 19 Zn
0.57941791 0.54368186 0.34862057 3 20 Zn
0.15021154 0.08573507 0.36804338 3 21 Zn
0.06210604 0.54480829 0.34834263 3 22 Zn
0.81800161 0.07820630 0.36910014 3 23 Zn
0.81681075 0.59735867 0.37462347 3 24 Zn
0.65179938 0.34420629 0.32576582 2 25 O
0.64979308 0.82998727 0.32568541 2 26 O
0.98369336 0.34417966 0.32585323 2 27 O
0.98561439 0.82993328 0.32577862 2 28 O
0.31738336 0.33756027 0.32719484 2 29 O
0.31765615 0.82858913 0.32630343 2 30 O
0.48453836 0.08352254 0.32310275 2 31 O
0.49254221 0.58142914 0.31443996 2 32 O
0.15102514 0.08336626 0.32310234 2 33 O
0.14006944 0.58132108 0.31395736 2 34 O
0.81747523 0.08372913 0.32365448 2 35 O
0.81652164 0.58731223 0.32912278 2 36 O
0.81796320 0.42154957 0.30919461 3 37 Zn
0.81774143 0.91488926 0.31117162 3 38 Zn
0.15598429 0.40073878 0.30732315 3 39 Zn
0.15167745 0.91418699 0.30998664 3 40 Zn
0.47849724 0.40208361 0.30732561 3 41 Zn
0.48360753 0.91428931 0.31001512 3 42 Zn
0.65142736 0.16504928 0.30943345 3 43 Zn
0.66229949 0.68191365 0.30607312 3 44 Zn
0.31768786 0.17010501 0.31088497 3 45 Zn
0.31750488 0.67284810 0.30716016 3 46 Zn
0.98390512 0.16475386 0.30957895 3 47 Zn
0.96828648 0.68187311 0.30626108 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
0.16407628 0.59279705 0.39790907 1 133 Al
0.47106789 0.59328088 0.39724498 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 35
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.3162 D
Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.2485 -118088.2465 -118088.2465 0.0146 -4.1498
Dipole moment in unit cell = 0.0000 -0.0000 -5.4109 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 2 -118088.2478 -118088.2476 -118088.2476 0.0014 -4.1415
Dipole moment in unit cell = 0.0000 -0.0000 -5.3761 D
Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e
siesta: 3 -118088.2479 -118088.2472 -118088.2472 0.0050 -4.1446
Dipole moment in unit cell = 0.0000 -0.0000 -5.3397 D
Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 4 -118088.2483 -118088.2482 -118088.2482 0.0004 -4.1495
Dipole moment in unit cell = 0.0000 -0.0000 -5.3381 D
Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: E_KS(eV) = -118088.2482
siesta: Atomic forces (eV/Ang):
1 -0.224905 -0.601052 -0.229923
2 0.044499 -0.009602 0.009617
3 0.086563 -0.278912 0.134010
4 -0.002971 0.040612 -0.096803
5 -0.034872 0.142775 0.031471
6 0.390446 0.236426 -0.272908
7 0.030956 0.160109 -0.230026
8 -0.188373 0.064635 0.007623
9 0.244531 -0.099833 0.044095
10 -0.123326 0.052475 0.032463
11 0.009944 0.257283 -0.114609
12 0.773526 0.067853 -0.297022
13 -0.224117 -0.248848 0.336131
14 -0.016498 -0.116686 -0.049099
15 0.134757 0.259909 0.186018
16 0.192505 -0.200414 -0.105444
17 -0.106712 0.416828 -0.092251
18 0.108082 0.402475 -0.298822
19 -0.263847 0.223269 0.042862
20 0.154282 -0.489400 0.346741
21 0.303113 0.232427 0.049146
22 -0.462951 -0.487853 0.871652
23 -0.049248 0.076128 0.148716
24 0.219195 0.087444 0.176649
25 -0.173481 0.151419 0.114417
26 0.040679 0.382843 0.136576
27 0.088762 0.098990 0.118186
28 -0.046952 0.391243 0.091473
29 0.044118 0.002941 -0.097809
30 0.000697 -0.124045 -0.246574
31 -0.020987 -0.059088 0.033686
32 -0.085602 0.168358 0.257258
33 0.012872 -0.072359 0.052376
34 0.379323 0.290854 -0.069161
35 0.000705 0.024001 -0.024340
36 -0.085551 0.040379 0.128561
37 0.004476 -0.121927 0.127031
38 0.004728 0.257450 -0.074299
39 0.010270 0.209255 0.167226
40 -0.005163 0.083098 0.025084
41 -0.097293 0.066555 0.237654
42 -0.003752 0.111562 0.026725
43 0.016083 0.004129 0.105556
44 -0.083685 -0.483488 0.094347
45 0.005912 -0.148780 -0.068587
46 -0.078849 -0.290306 0.422275
47 -0.002627 0.038129 0.081349
48 0.053815 -0.483439 0.138829
49 -0.005905 0.247843 0.662725
50 -0.005232 -0.252725 0.805514
51 0.033518 -0.218440 -0.417392
52 -0.010053 -0.213798 0.596622
53 -0.017326 -0.200038 -0.418722
54 0.016729 -0.226329 0.603581
55 0.021648 0.230896 0.727844
56 0.348318 0.048309 -0.196336
57 -0.029694 0.222725 0.671989
58 -0.390993 0.055515 -0.241164
59 0.001485 0.250648 0.832770
60 0.009972 0.099831 -0.083684
61 -0.007774 0.030923 0.101198
62 0.005934 -0.059212 -0.423409
63 -0.076447 0.098673 0.130250
64 -0.111106 -0.016976 0.095292
65 0.092579 0.092991 0.138064
66 0.104509 -0.016936 0.140651
67 -0.010662 -0.304739 -0.418821
68 -0.005937 0.104963 -0.250431
69 0.050310 -0.246538 -0.269858
70 -0.008222 0.280171 -0.304291
71 -0.038229 -0.243453 -0.277728
72 0.019987 0.304564 -0.318857
73 0.000087 0.001125 -0.015800
74 -0.004526 -0.000472 0.123609
75 0.016751 -0.009138 -0.024716
76 0.033868 0.006935 0.136659
77 -0.012396 -0.009331 -0.031320
78 -0.026447 0.005266 0.125037
79 0.002367 0.069520 0.031955
80 0.001566 -0.035438 0.043755
81 -0.021234 0.060005 0.088329
82 0.002344 -0.049007 0.067302
83 0.021585 0.059997 0.097614
84 -0.001855 -0.053740 0.079725
85 0.009666 -0.003447 0.080325
86 0.003496 0.081387 0.006964
87 -0.003105 0.017353 0.110579
88 -0.004967 0.087769 0.040288
89 -0.008685 -0.005817 0.085902
90 -0.001433 0.079618 0.008277
91 0.017268 -0.056205 -0.150776
92 0.008042 0.009284 -0.125199
93 0.001705 -0.049303 -0.172136
94 0.002850 0.004704 -0.125312
95 -0.019971 -0.059419 -0.160808
96 -0.011461 0.014251 -0.123276
97 0.000495 0.029565 0.153066
98 0.001356 0.009216 0.185768
99 -0.002389 0.033257 0.160601
100 -0.001304 0.012223 0.186227
101 0.002437 0.032236 0.160948
102 0.001484 0.011905 0.187482
103 0.001877 -0.010130 0.039186
104 0.001754 -0.028305 0.022698
105 0.001913 -0.008811 0.034458
106 0.001589 -0.028661 0.015462
107 -0.003347 -0.007825 0.035193
108 -0.002148 -0.027941 0.018379
109 -0.003132 -0.168549 -0.165049
110 -0.000487 -0.168393 -0.185624
111 0.002828 -0.167758 -0.165156
112 0.000178 -0.167838 -0.184912
113 -0.000770 -0.165873 -0.167737
114 -0.000625 -0.167492 -0.185400
115 0.001083 0.056419 -0.208190
116 0.000947 0.082162 -0.205464
117 -0.001683 0.056146 -0.207267
118 -0.002559 0.080460 -0.206811
119 0.000289 0.052269 -0.204822
120 -0.000255 0.082731 -0.203529
121 0.000613 0.070987 -0.343548
122 0.000032 0.061803 -0.336697
123 -0.000025 0.071470 -0.337418
124 0.000205 0.063135 -0.333173
125 -0.000692 0.070399 -0.351494
126 -0.000005 0.060458 -0.348110
127 0.000076 -0.029194 -0.205265
128 -0.000053 -0.031108 -0.207106
129 0.000031 -0.030068 -0.210159
130 -0.000049 -0.031375 -0.209316
131 -0.000094 -0.028079 -0.196967
132 0.000034 -0.029506 -0.195503
133 -0.938354 -0.507454 -0.590411
134 -0.223778 0.050618 0.305658
----------------------------------------
Tot -0.196527 0.143686 -0.159090
----------------------------------------
Max 0.938354
Res 0.202409 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.938354 constrained
Stress-tensor-Voigt (kbar): -17.68 -15.75 -8.50 -0.15 0.01 -0.04
(Free)E + p*V (eV/cell) -118042.0002
Target enthalpy (eV/cell) -118088.2482
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 1.946 0.512 0.033 0.217 0.205 0.172 0.094 0.081 0.121
0.126 0.077 0.099 0.097 0.112
134 1.938 0.503 0.033 0.214 0.206 0.169 0.091 0.082 0.127
0.127 0.077 0.097 0.098 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.825 -0.025 1.745 1.712 1.742 -0.104 -0.079 -0.085
0.005 0.007 0.003 0.003 0.008
2 6.784 1.859 -0.035 1.670 1.891 1.660 -0.085 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.795 1.841 -0.031 1.624 1.928 1.706 -0.067 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.736 1.817 -0.019 1.773 1.713 1.686 -0.093 -0.081 -0.084
0.007 0.005 0.003 0.006 0.005
5 6.790 1.843 -0.031 1.624 1.925 1.702 -0.068 -0.146 -0.085
0.006 0.006 0.003 0.006 0.007
6 6.747 1.818 -0.021 1.773 1.717 1.696 -0.093 -0.083 -0.088
0.007 0.006 0.003 0.006 0.005
7 6.758 1.856 -0.031 1.635 1.883 1.684 -0.070 -0.144 -0.084
0.005 0.007 0.005 0.006 0.006
8 6.789 1.851 -0.034 1.680 1.897 1.659 -0.087 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
9 6.742 1.824 -0.023 1.728 1.702 1.745 -0.098 -0.077 -0.086
0.005 0.007 0.003 0.004 0.008
10 6.785 1.859 -0.035 1.670 1.892 1.661 -0.086 -0.141 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.779 1.850 -0.032 1.610 1.912 1.707 -0.067 -0.144 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.736 1.751 0.016 1.757 1.742 1.653 -0.060 -0.080 -0.065
0.004 0.005 0.005 0.005 0.003
25 6.779 1.873 -0.045 1.755 1.725 1.741 -0.107 -0.101 -0.095
0.007 0.007 0.006 0.007 0.006
26 6.795 1.862 -0.043 1.740 1.743 1.759 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.779 1.872 -0.044 1.755 1.728 1.736 -0.106 -0.102 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.795 1.862 -0.043 1.740 1.744 1.758 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.790 1.864 -0.043 1.781 1.727 1.727 -0.104 -0.103 -0.091
0.006 0.008 0.007 0.007 0.005
30 6.787 1.864 -0.043 1.741 1.719 1.773 -0.096 -0.099 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.796 1.860 -0.041 1.726 1.778 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.805 1.876 -0.052 1.775 1.743 1.737 -0.110 -0.093 -0.105
0.007 0.007 0.006 0.007 0.008
33 6.796 1.859 -0.041 1.727 1.778 1.742 -0.096 -0.110 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.804 1.879 -0.053 1.779 1.728 1.741 -0.112 -0.088 -0.106
0.007 0.008 0.007 0.007 0.007
35 6.795 1.861 -0.041 1.724 1.779 1.740 -0.095 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
36 6.748 1.888 -0.047 1.775 1.679 1.717 -0.099 -0.096 -0.102
0.006 0.006 0.007 0.006 0.007
49 6.820 1.855 -0.042 1.768 1.740 1.775 -0.104 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.040 1.761 1.754 1.754 -0.103 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
51 6.836 1.857 -0.046 1.783 1.753 1.772 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.837 1.857 -0.046 1.783 1.753 1.773 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.042 1.769 1.752 1.760 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.753 1.756 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.834 1.859 -0.047 1.780 1.749 1.777 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.754 1.755 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.832 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.803 1.855 -0.040 1.744 1.761 1.757 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.838 1.855 -0.044 1.773 1.766 1.778 -0.108 -0.108 -0.109
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 -0.105 -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 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.774 1.760 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 1.767 1.748 1.768 -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 -0.041 1.765 1.747 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 1.765 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 11.234 0.390 0.246 1.971 1.976 1.975 1.983 1.966 0.007
0.007 0.008 0.004 0.005 0.255 0.238 0.203
14 11.191 0.358 0.241 1.972 1.983 1.974 1.976 1.968 0.006
0.003 0.008 0.007 0.007 0.203 0.234 0.251
15 11.227 0.385 0.245 1.972 1.976 1.975 1.983 1.965 0.007
0.007 0.008 0.004 0.005 0.252 0.238 0.204
16 11.190 0.354 0.243 1.971 1.983 1.974 1.976 1.968 0.006
0.003 0.008 0.007 0.007 0.204 0.234 0.251
17 11.185 0.423 0.201 1.977 1.978 1.975 1.987 1.966 0.010
0.008 0.008 0.003 0.007 0.234 0.219 0.192
18 11.234 0.396 0.265 1.970 1.978 1.974 1.973 1.956 0.007
0.004 0.009 0.010 0.005 0.184 0.240 0.262
19 11.191 0.358 0.223 1.973 1.979 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.230 0.233 0.238
20 11.231 0.284 0.333 1.979 1.976 1.967 1.972 1.981 0.004
0.008 0.007 0.007 0.005 0.239 0.235 0.233
21 11.190 0.358 0.223 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.230 0.233 0.237
22 11.227 0.297 0.331 1.979 1.975 1.964 1.972 1.982 0.004
0.008 0.007 0.007 0.004 0.238 0.232 0.227
23 11.185 0.352 0.227 1.972 1.980 1.974 1.983 1.972 0.006
0.004 0.007 0.004 0.007 0.232 0.231 0.234
24 11.229 0.398 0.223 1.977 1.983 1.976 1.976 1.971 0.007
0.005 0.008 0.005 0.007 0.230 0.227 0.234
37 11.229 0.433 0.190 1.977 1.979 1.973 1.977 1.979 0.005
0.006 0.007 0.006 0.005 0.221 0.233 0.238
38 11.227 0.404 0.206 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.243 0.230 0.229
39 11.193 0.306 0.271 1.980 1.978 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.228 0.242 0.240
40 11.211 0.406 0.201 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.192 0.311 0.268 1.980 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.228 0.241 0.239
42 11.212 0.406 0.202 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.225
43 11.218 0.423 0.194 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.217 0.224 0.242
44 11.216 0.309 0.280 1.978 1.974 1.969 1.979 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.248 0.234
45 11.229 0.413 0.201 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.243
46 11.185 0.382 0.209 1.974 1.978 1.973 1.982 1.976 0.006
0.005 0.007 0.005 0.006 0.225 0.231 0.226
47 11.218 0.422 0.195 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.218 0.224 0.242
48 11.214 0.307 0.281 1.978 1.974 1.969 1.979 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.248 0.233
61 11.171 0.335 0.233 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
62 11.177 0.320 0.246 1.977 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.237 0.231
63 11.169 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.143 0.308 0.246 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.228
65 11.170 0.335 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.142 0.309 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.220 0.228
67 11.185 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.235 0.235 0.228
68 11.181 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.232
69 11.174 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
70 11.183 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.233
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 0.225
72 11.182 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 0.245 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 0.322 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.197 1.975 1.979 1.977 1.981 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0451
* Maximum dynamic memory allocated = 390 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.47609701 0.45383429 0.37981163 2 1 O
0.48307167 0.91772728 0.38182460 2 2 O
0.98406733 0.16610774 0.37828421 2 3 O
1.01993763 0.66369111 0.38332215 2 4 O
0.65153926 0.16631529 0.37842814 2 5 O
0.61621152 0.66526067 0.38358535 2 6 O
0.81681414 0.43153635 0.38364734 2 7 O
0.81730944 0.90988902 0.38152646 2 8 O
0.15613840 0.45308528 0.37981693 2 9 O
0.15198109 0.91758056 0.38178488 2 10 O
0.31753715 0.17374758 0.37972025 2 11 O
0.31932913 0.63761693 0.41230753 2 12 O
0.66882387 0.32744474 0.36994495 3 13 Zn
0.64806540 0.84519239 0.36941547 3 14 Zn
0.96662533 0.32865292 0.37022556 3 15 Zn
0.98743906 0.84564288 0.36938297 3 16 Zn
0.31877603 0.33948689 0.37109416 3 17 Zn
0.31767749 0.85713355 0.36801224 3 18 Zn
0.48299520 0.08506125 0.36836676 3 19 Zn
0.58498586 0.53589738 0.34890370 3 20 Zn
0.15202029 0.08523254 0.36836024 3 21 Zn
0.05491229 0.53592619 0.34911009 3 22 Zn
0.81783958 0.07860735 0.36952848 3 23 Zn
0.81772180 0.59967303 0.37576887 3 24 Zn
0.65102098 0.34639527 0.32596252 2 25 O
0.65032264 0.83256918 0.32565078 2 26 O
0.98411249 0.34604003 0.32605558 2 27 O
0.98492716 0.83246059 0.32567751 2 28 O
0.31738698 0.33544194 0.32676508 2 29 O
0.31773695 0.82853580 0.32617852 2 30 O
0.48421233 0.08372995 0.32323890 2 31 O
0.49396269 0.58209141 0.31547485 2 32 O
0.15133918 0.08355591 0.32326210 2 33 O
0.13921756 0.58253262 0.31494761 2 34 O
0.81740171 0.08487763 0.32374488 2 35 O
0.81615349 0.58677631 0.32915713 2 36 O
0.81803310 0.42100734 0.30893581 3 37 Zn
0.81782427 0.91645647 0.31108797 3 38 Zn
0.15662545 0.40282593 0.30731877 3 39 Zn
0.15184691 0.91412129 0.31016188 3 40 Zn
0.47691796 0.40346415 0.30737303 3 41 Zn
0.48328386 0.91438110 0.31017334 3 42 Zn
0.65087838 0.16488744 0.30944866 3 43 Zn
0.66054863 0.68218208 0.30581956 3 44 Zn
0.31770552 0.17063363 0.31078383 3 45 Zn
0.31724115 0.67119672 0.30760504 3 46 Zn
0.98451563 0.16479323 0.30962490 3 47 Zn
0.96883676 0.68146942 0.30623974 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
0.16247623 0.59100719 0.39673868 1 133 Al
0.46799862 0.59342028 0.39692465 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.7502 D
Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.4786 -118088.1536 -118088.1536 0.0566 -4.1914
Dipole moment in unit cell = 0.0000 -0.0000 -5.1550 D
Electric field for dipole correction = -0.000000 0.000000 0.001425 Ry/Bohr/e
siesta: 2 -118088.5996 -118088.3429 -118088.3429 0.0467 -4.1350
Dipole moment in unit cell = 0.0000 -0.0000 -5.3919 D
Electric field for dipole correction = -0.000000 0.000000 0.001490 Ry/Bohr/e
siesta: 3 -118088.4580 -118088.3057 -118088.3057 0.0304 -4.1555
Dipole moment in unit cell = 0.0000 -0.0000 -5.5881 D
Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e
siesta: 4 -118088.4292 -118088.3416 -118088.3416 0.0165 -4.1347
Dipole moment in unit cell = 0.0000 -0.0000 -5.7204 D
Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e
siesta: 5 -118088.4281 -118088.3704 -118088.3704 0.0104 -4.1181
Dipole moment in unit cell = 0.0000 -0.0000 -5.4770 D
Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e
siesta: 6 -118088.4227 -118088.3927 -118088.3928 0.0039 -4.1696
Dipole moment in unit cell = 0.0000 -0.0000 -5.4552 D
Electric field for dipole correction = -0.000000 0.000000 0.001508 Ry/Bohr/e
siesta: 7 -118088.4228 -118088.3970 -118088.3971 0.0030 -4.1772
Dipole moment in unit cell = 0.0000 -0.0000 -5.6166 D
Electric field for dipole correction = -0.000000 0.000000 0.001552 Ry/Bohr/e
siesta: 8 -118088.4201 -118088.4057 -118088.4058 0.0017 -4.1578
Dipole moment in unit cell = 0.0000 -0.0000 -5.6186 D
Electric field for dipole correction = -0.000000 0.000000 0.001553 Ry/Bohr/e
siesta: 9 -118088.4201 -118088.4061 -118088.4061 0.0017 -4.1573
Dipole moment in unit cell = 0.0000 -0.0000 -5.5971 D
Electric field for dipole correction = -0.000000 0.000000 0.001547 Ry/Bohr/e
siesta: 10 -118088.4201 -118088.4128 -118088.4129 0.0007 -4.1574
Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 11 -118088.4201 -118088.4154 -118088.4155 0.0004 -4.1582
Dipole moment in unit cell = 0.0000 -0.0000 -5.5955 D
Electric field for dipole correction = -0.000000 0.000000 0.001547 Ry/Bohr/e
siesta: E_KS(eV) = -118088.4165
siesta: Atomic forces (eV/Ang):
1 0.180418 0.090940 0.130131
2 0.044253 0.044042 -0.024696
3 0.003048 0.260996 0.031827
4 -0.748873 -0.081431 -0.326917
5 -0.088807 0.046122 0.020733
6 0.292395 -0.483563 -0.174586
7 0.044845 0.121368 -0.237868
8 0.108254 -0.071233 -0.107120
9 0.016000 -0.412447 0.227568
10 0.019202 0.059092 -0.005513
11 0.002785 0.228275 -0.220783
12 -1.409798 -0.060138 -0.399508
13 0.052436 -0.006794 0.082987
14 -0.019436 0.078747 -0.027726
15 -0.084518 -0.344259 0.020586
16 -0.132934 0.075029 -0.030861
17 -0.121457 -0.692320 -0.205138
18 -0.003399 0.078400 -0.219199
19 -0.114069 0.346346 0.075393
20 0.524240 -0.173835 0.082553
21 0.224779 0.311833 0.056822
22 -0.401502 -0.089789 -0.547562
23 -0.041696 -0.151553 0.067263
24 -0.059216 0.032868 0.241614
25 -0.151113 0.108726 0.205093
26 0.051910 0.028878 0.000898
27 0.122907 0.099591 0.237795
28 -0.047630 0.036188 0.034357
29 -0.049615 0.319057 -0.001028
30 -0.012337 -0.131065 -0.277325
31 -0.014257 -0.048757 0.056445
32 -0.265722 0.158386 0.180333
33 0.008705 -0.069693 0.054499
34 0.242782 0.109639 0.361825
35 0.019095 0.142780 -0.013309
36 -0.026239 0.083138 0.207520
37 -0.055269 0.025601 0.297515
38 -0.031859 0.357287 -0.066295
39 0.096401 0.019244 0.160668
40 -0.027066 0.141383 -0.042471
41 -0.107659 -0.089615 0.137661
42 0.054123 0.152421 -0.026923
43 0.040429 0.008870 0.132045
44 0.102043 -0.263917 0.490832
45 -0.004765 -0.395122 -0.078763
46 -0.005733 -0.120104 0.206137
47 -0.066714 -0.001215 0.096644
48 0.114971 -0.251096 0.427038
49 -0.000209 0.233332 0.602032
50 -0.006946 -0.233306 0.759832
51 0.017867 -0.177839 -0.407216
52 -0.012852 -0.206538 0.616605
53 -0.006928 -0.159097 -0.380384
54 0.021162 -0.222369 0.617125
55 0.024806 0.252788 0.746887
56 0.328261 0.016760 -0.323117
57 -0.032366 0.249996 0.702951
58 -0.379595 0.030449 -0.251609
59 0.001337 0.256702 0.795302
60 0.017027 0.056243 0.121445
61 -0.008828 0.015682 0.098207
62 0.017068 -0.041034 -0.429569
63 -0.088851 0.076669 0.134937
64 -0.139461 -0.008166 0.067878
65 0.106132 0.067692 0.144672
66 0.120351 0.008327 0.117950
67 -0.005292 -0.325516 -0.420130
68 -0.008503 0.111281 -0.213908
69 0.062634 -0.261773 -0.287466
70 0.005115 0.299925 -0.285665
71 -0.057343 -0.256292 -0.285112
72 0.010057 0.341657 -0.312430
73 0.000278 0.006974 -0.015425
74 -0.006496 -0.004456 0.136577
75 0.019810 -0.004019 -0.030206
76 0.039222 0.004165 0.135684
77 -0.015593 -0.003528 -0.036533
78 -0.030128 0.000793 0.122784
79 0.001328 0.072127 0.036575
80 0.002001 -0.038296 0.032607
81 -0.022835 0.062993 0.098861
82 -0.001337 -0.052928 0.061681
83 0.023962 0.063206 0.106741
84 0.001411 -0.059093 0.077410
85 0.011854 -0.009992 0.078380
86 0.008392 0.087319 0.005449
87 -0.003059 0.011999 0.112292
88 -0.005485 0.093528 0.043472
89 -0.010925 -0.011907 0.084367
90 -0.005769 0.084705 0.003682
91 0.019861 -0.052996 -0.154085
92 0.010139 0.007914 -0.120332
93 0.001327 -0.049958 -0.178544
94 0.003848 0.002888 -0.123372
95 -0.022194 -0.056900 -0.163226
96 -0.014559 0.013466 -0.118835
97 0.000553 0.031058 0.152592
98 0.001439 0.007488 0.184716
99 -0.003004 0.035075 0.161116
100 -0.002369 0.010526 0.186968
101 0.003018 0.033953 0.161384
102 0.002448 0.010372 0.188466
103 0.001887 -0.010191 0.042225
104 0.001615 -0.027881 0.022021
105 0.002478 -0.009293 0.035965
106 0.002244 -0.028372 0.013792
107 -0.003996 -0.008427 0.036566
108 -0.002658 -0.027551 0.016450
109 -0.003568 -0.169758 -0.164580
110 -0.001313 -0.167344 -0.185830
111 0.003260 -0.169057 -0.164721
112 0.000881 -0.166805 -0.185024
113 -0.000770 -0.166806 -0.167711
114 -0.000511 -0.166032 -0.186500
115 0.001728 0.055308 -0.209052
116 0.001467 0.083318 -0.205142
117 -0.002269 0.054993 -0.208070
118 -0.003010 0.081657 -0.206699
119 0.000228 0.051186 -0.205134
120 -0.000337 0.083553 -0.202567
121 0.000743 0.071378 -0.343854
122 0.000220 0.061323 -0.337019
123 -0.000035 0.071959 -0.337570
124 0.000185 0.062627 -0.333343
125 -0.000823 0.070799 -0.351814
126 -0.000174 0.059982 -0.348448
127 0.000083 -0.029134 -0.204946
128 -0.000017 -0.031099 -0.206785
129 0.000031 -0.029955 -0.209829
130 -0.000052 -0.031332 -0.208989
131 -0.000100 -0.028025 -0.196648
132 0.000000 -0.029500 -0.195182
133 0.898188 0.221329 0.797897
134 1.103316 -0.344640 -0.417876
----------------------------------------
Tot 0.265040 -0.562442 -0.566766
----------------------------------------
Max 1.409798
Res 0.215578 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.409798 constrained
Stress-tensor-Voigt (kbar): -17.50 -15.36 -8.24 0.30 0.22 -0.00
(Free)E + p*V (eV/cell) -118043.0892
Target enthalpy (eV/cell) -118088.4166
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 1.933 0.504 0.033 0.210 0.203 0.166 0.092 0.085 0.130
0.125 0.076 0.096 0.099 0.114
134 1.935 0.494 0.034 0.214 0.209 0.167 0.094 0.082 0.122
0.128 0.079 0.099 0.101 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.822 -0.024 1.740 1.730 1.740 -0.101 -0.083 -0.089
0.005 0.007 0.004 0.004 0.008
2 6.780 1.862 -0.036 1.673 1.879 1.661 -0.085 -0.139 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.791 1.842 -0.031 1.619 1.927 1.704 -0.067 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.752 1.818 -0.021 1.763 1.727 1.701 -0.092 -0.082 -0.089
0.007 0.006 0.003 0.005 0.005
5 6.790 1.843 -0.031 1.619 1.926 1.704 -0.066 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.734 1.813 -0.016 1.753 1.730 1.683 -0.089 -0.082 -0.083
0.007 0.006 0.003 0.005 0.005
7 6.754 1.854 -0.030 1.630 1.892 1.677 -0.070 -0.144 -0.085
0.005 0.007 0.004 0.006 0.006
8 6.781 1.855 -0.034 1.673 1.889 1.662 -0.086 -0.140 -0.068
0.007 0.006 0.005 0.007 0.006
9 6.776 1.830 -0.030 1.755 1.724 1.747 -0.107 -0.081 -0.091
0.005 0.008 0.004 0.004 0.009
10 6.781 1.862 -0.036 1.675 1.880 1.660 -0.086 -0.139 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.773 1.850 -0.031 1.609 1.909 1.707 -0.068 -0.144 -0.085
0.005 0.006 0.004 0.005 0.007
12 6.730 1.752 0.017 1.754 1.736 1.647 -0.058 -0.080 -0.061
0.004 0.005 0.006 0.005 0.003
25 6.776 1.876 -0.045 1.753 1.721 1.741 -0.107 -0.101 -0.095
0.007 0.007 0.006 0.007 0.006
26 6.793 1.862 -0.042 1.743 1.741 1.756 -0.094 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.776 1.876 -0.045 1.753 1.722 1.740 -0.106 -0.101 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.795 1.862 -0.043 1.744 1.742 1.756 -0.095 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.794 1.865 -0.044 1.774 1.734 1.730 -0.102 -0.105 -0.092
0.006 0.008 0.007 0.007 0.006
30 6.793 1.864 -0.044 1.745 1.722 1.774 -0.098 -0.100 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.810 1.872 -0.051 1.772 1.761 1.735 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.006 0.008
33 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.802 1.874 -0.050 1.772 1.746 1.735 -0.110 -0.094 -0.105
0.007 0.007 0.006 0.007 0.007
35 6.793 1.862 -0.041 1.724 1.778 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.742 1.892 -0.047 1.771 1.675 1.713 -0.098 -0.096 -0.101
0.006 0.006 0.007 0.006 0.007
49 6.822 1.855 -0.043 1.770 1.739 1.777 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.756 1.755 -0.103 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
51 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.753 1.755 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.837 1.859 -0.048 1.781 1.749 1.779 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.753 1.754 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.833 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.804 1.855 -0.040 1.743 1.762 1.756 -0.098 -0.109 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.834 1.854 -0.043 1.771 1.765 1.775 -0.107 -0.109 -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 -0.107 -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 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
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 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.768 -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 1.749 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 1.747 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 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.731 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 11.236 0.394 0.245 1.972 1.976 1.975 1.984 1.965 0.007
0.007 0.008 0.004 0.005 0.255 0.237 0.201
14 11.190 0.354 0.241 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.006 0.204 0.234 0.252
15 11.234 0.396 0.243 1.972 1.976 1.975 1.984 1.965 0.008
0.007 0.008 0.004 0.005 0.254 0.236 0.201
16 11.192 0.357 0.241 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.006 0.202 0.235 0.252
17 11.171 0.399 0.210 1.976 1.978 1.974 1.986 1.967 0.009
0.008 0.007 0.003 0.007 0.234 0.219 0.194
18 11.236 0.389 0.272 1.972 1.978 1.974 1.972 1.956 0.006
0.004 0.009 0.010 0.005 0.186 0.240 0.263
19 11.197 0.364 0.221 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.231 0.233 0.238
20 11.227 0.271 0.331 1.978 1.976 1.971 1.973 1.980 0.005
0.008 0.007 0.007 0.005 0.242 0.237 0.235
21 11.196 0.362 0.222 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.231 0.233 0.238
22 11.225 0.269 0.339 1.978 1.975 1.969 1.973 1.981 0.004
0.008 0.007 0.006 0.005 0.241 0.235 0.233
23 11.185 0.355 0.226 1.972 1.980 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.230 0.233
24 11.241 0.414 0.220 1.977 1.984 1.976 1.976 1.971 0.007
0.005 0.008 0.005 0.008 0.228 0.224 0.237
37 11.224 0.427 0.193 1.978 1.979 1.972 1.976 1.978 0.004
0.006 0.007 0.007 0.005 0.221 0.233 0.238
38 11.222 0.397 0.208 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.242 0.229 0.230
39 11.197 0.310 0.270 1.980 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.005 0.229 0.243 0.240
40 11.210 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
41 11.195 0.312 0.268 1.979 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.229 0.241 0.239
42 11.212 0.402 0.204 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.226
43 11.220 0.428 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.224 0.243
44 11.216 0.324 0.269 1.978 1.974 1.968 1.980 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.245 0.232
45 11.222 0.405 0.204 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.230 0.225 0.242
46 11.191 0.391 0.203 1.974 1.979 1.973 1.982 1.976 0.006
0.005 0.007 0.005 0.006 0.225 0.231 0.226
47 11.220 0.427 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.224 0.243
48 11.216 0.326 0.267 1.978 1.975 1.970 1.979 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.245 0.232
61 11.171 0.336 0.233 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 11.175 0.319 0.247 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.237 0.231
63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.145 0.310 0.245 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.229
65 11.170 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.229
67 11.184 0.338 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.235 0.235 0.227
68 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.232
69 11.174 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 0.232 0.225
70 11.182 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 0.225
72 11.182 0.343 0.233 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 0.245 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 0.322 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
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 0.245 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.197 1.975 1.979 1.977 1.981 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 11.169 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 391 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.47672717 0.45437137 0.37989038 2 1 O
0.48303514 0.91776004 0.38173820 2 2 O
0.98386808 0.16660670 0.37819876 2 3 O
1.01912357 0.66317810 0.38325477 2 4 O
0.65166849 0.16645314 0.37835830 2 5 O
0.61657420 0.66457902 0.38357185 2 6 O
0.81679349 0.43138309 0.38367422 2 7 O
0.81748310 0.90988516 0.38141050 2 8 O
0.15563889 0.45322743 0.37989965 2 9 O
0.15203369 0.91761602 0.38169491 2 10 O
0.31753223 0.17295262 0.37967769 2 11 O
0.31852280 0.63831614 0.41228098 2 12 O
0.66937899 0.32770632 0.36978398 3 13 Zn
0.64808339 0.84538274 0.36943005 3 14 Zn
0.96619107 0.32865909 0.37008385 3 15 Zn
0.98727278 0.84571493 0.36941279 3 16 Zn
0.31869140 0.33842153 0.37112046 3 17 Zn
0.31759499 0.85633880 0.36815446 3 18 Zn
0.48335649 0.08519386 0.36829926 3 19 Zn
0.58383203 0.53751053 0.34884503 3 20 Zn
0.15164547 0.08533668 0.36829457 3 21 Zn
0.05640303 0.53776680 0.34895105 3 22 Zn
0.81787316 0.07852424 0.36943971 3 23 Zn
0.81753301 0.59919343 0.37553151 3 24 Zn
0.65118228 0.34594166 0.32592176 2 25 O
0.65021290 0.83203414 0.32565796 2 26 O
0.98402564 0.34565451 0.32601365 2 27 O
0.98506957 0.83193686 0.32569846 2 28 O
0.31738623 0.33588091 0.32685414 2 29 O
0.31772021 0.82854685 0.32620440 2 30 O
0.48427989 0.08368697 0.32321068 2 31 O
0.49366833 0.58195417 0.31526039 2 32 O
0.15127410 0.08351661 0.32322899 2 33 O
0.13939410 0.58228156 0.31474240 2 34 O
0.81741694 0.08463963 0.32372615 2 35 O
0.81622978 0.58688737 0.32915001 2 36 O
0.81801862 0.42111971 0.30898944 3 37 Zn
0.81780711 0.91613171 0.31110530 3 38 Zn
0.15649259 0.40239342 0.30731967 3 39 Zn
0.15181179 0.91413491 0.31012557 3 40 Zn
0.47724523 0.40317807 0.30736320 3 41 Zn
0.48335093 0.91436208 0.31014055 3 42 Zn
0.65099215 0.16492098 0.30944551 3 43 Zn
0.66091146 0.68212645 0.30587211 3 44 Zn
0.31770186 0.17052409 0.31080479 3 45 Zn
0.31729580 0.67153893 0.30751285 3 46 Zn
0.98438912 0.16478508 0.30961538 3 47 Zn
0.96872273 0.68155308 0.30624416 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
0.16280780 0.59137810 0.39698122 1 133 Al
0.46863466 0.59339139 0.39699103 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3536 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 -118088.4414 -118088.4713 -118088.4713 0.0260 -4.1667
Dipole moment in unit cell = 0.0000 -0.0000 -6.2488 D
Electric field for dipole correction = -0.000000 0.000000 0.001727 Ry/Bohr/e
siesta: 2 -118088.4464 -118088.4258 -118088.4259 0.0117 -4.0862
Dipole moment in unit cell = 0.0000 -0.0000 -5.8699 D
Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e
siesta: 3 -118088.4375 -118088.4463 -118088.4464 0.0104 -4.1201
Dipole moment in unit cell = 0.0000 -0.0000 -5.6416 D
Electric field for dipole correction = -0.000000 0.000000 0.001559 Ry/Bohr/e
siesta: 4 -118088.4371 -118088.4383 -118088.4384 0.0035 -4.1520
Dipole moment in unit cell = 0.0000 -0.0000 -5.5454 D
Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e
siesta: 5 -118088.4377 -118088.4368 -118088.4368 0.0037 -4.1640
Dipole moment in unit cell = 0.0000 -0.0000 -5.5362 D
Electric field for dipole correction = -0.000000 0.000000 0.001530 Ry/Bohr/e
siesta: 6 -118088.4374 -118088.4362 -118088.4362 0.0008 -4.1558
Dipole moment in unit cell = 0.0000 -0.0000 -5.5398 D
Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e
siesta: 7 -118088.4373 -118088.4361 -118088.4362 0.0008 -4.1551
Dipole moment in unit cell = 0.0000 -0.0000 -5.5394 D
Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e
siesta: 8 -118088.4373 -118088.4364 -118088.4364 0.0004 -4.1549
Dipole moment in unit cell = 0.0000 -0.0000 -5.5464 D
Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e
siesta: E_KS(eV) = -118088.4365
siesta: Atomic forces (eV/Ang):
1 0.078742 -0.051483 0.060372
2 0.049189 0.033164 -0.011733
3 0.019249 0.155554 0.052699
4 -0.591899 -0.060639 -0.279228
5 -0.078136 0.066104 0.022724
6 0.308970 -0.348416 -0.200764
7 0.041136 0.127938 -0.235130
8 0.049786 -0.043575 -0.083808
9 0.062895 -0.354899 0.191665
10 -0.013443 0.057880 0.008569
11 0.004441 0.232429 -0.199794
12 -0.956731 -0.054753 -0.407787
13 0.023796 -0.044335 0.151000
14 -0.024512 0.039085 -0.029843
15 -0.054174 -0.213025 0.035002
16 -0.068536 0.022311 -0.043138
17 -0.107267 -0.407304 -0.169359
18 0.017816 0.191426 -0.279064
19 -0.141220 0.318000 0.060771
20 0.423241 -0.048374 0.137554
21 0.240396 0.299581 0.043484
22 -0.442490 0.021746 -0.221415
23 -0.042207 -0.103976 0.088543
24 0.000097 0.007961 0.299561
25 -0.155995 0.122368 0.188552
26 0.051969 0.092013 0.026112
27 0.117759 0.104468 0.214239
28 -0.050259 0.100227 0.042907
29 -0.030111 0.255270 -0.022007
30 -0.009862 -0.129866 -0.270263
31 -0.015335 -0.050423 0.050833
32 -0.230948 0.164801 0.209784
33 0.009717 -0.070385 0.053343
34 0.277180 0.148248 0.277299
35 0.014890 0.117630 -0.015550
36 -0.038912 0.075289 0.195628
37 -0.043874 -0.003307 0.271202
38 -0.032736 0.335756 -0.067776
39 0.075021 0.072112 0.163475
40 -0.022623 0.132391 -0.032047
41 -0.117900 -0.063207 0.164052
42 0.044239 0.142508 -0.016795
43 0.036425 0.008793 0.127479
44 0.067084 -0.303507 0.406376
45 -0.002592 -0.340630 -0.066901
46 -0.022825 -0.168655 0.242306
47 -0.047335 0.001600 0.099979
48 0.102775 -0.296241 0.370790
49 -0.001380 0.236762 0.614803
50 -0.006589 -0.237360 0.769418
51 0.020874 -0.186575 -0.410220
52 -0.012339 -0.208153 0.612848
53 -0.008820 -0.167516 -0.388790
54 0.020280 -0.223228 0.614581
55 0.023934 0.248164 0.742770
56 0.332409 0.023230 -0.296161
57 -0.031565 0.244329 0.696523
58 -0.382120 0.035577 -0.249427
59 0.001341 0.255839 0.803499
60 0.015500 0.065758 0.081214
61 -0.008647 0.018792 0.098986
62 0.014776 -0.045038 -0.428325
63 -0.086242 0.081178 0.133971
64 -0.133546 -0.010095 0.073743
65 0.103323 0.072875 0.143259
66 0.117176 0.002855 0.122620
67 -0.006374 -0.320940 -0.419682
68 -0.007946 0.109986 -0.221273
69 0.060040 -0.258497 -0.283560
70 0.002419 0.295846 -0.289359
71 -0.053341 -0.253524 -0.283257
72 0.012009 0.333954 -0.313508
73 0.000213 0.005785 -0.015593
74 -0.006126 -0.003571 0.133881
75 0.019180 -0.005094 -0.029158
76 0.038125 0.004791 0.135860
77 -0.014921 -0.004691 -0.035562
78 -0.029374 0.001801 0.123195
79 0.001552 0.071533 0.035598
80 0.001909 -0.037803 0.034920
81 -0.022461 0.062377 0.096678
82 -0.000594 -0.052152 0.062761
83 0.023429 0.062524 0.104795
84 0.000729 -0.058019 0.077826
85 0.011404 -0.008639 0.078835
86 0.007362 0.086118 0.005814
87 -0.003064 0.013115 0.112027
88 -0.005389 0.092372 0.042817
89 -0.010464 -0.010642 0.084747
90 -0.004847 0.083677 0.004675
91 0.019319 -0.053691 -0.153336
92 0.009711 0.008181 -0.121258
93 0.001405 -0.049832 -0.177131
94 0.003655 0.003250 -0.123681
95 -0.021726 -0.057463 -0.162659
96 -0.013929 0.013623 -0.119681
97 0.000525 0.030731 0.152639
98 0.001413 0.007823 0.184933
99 -0.002876 0.034690 0.160950
100 -0.002135 0.010846 0.186770
101 0.002895 0.033581 0.161255
102 0.002210 0.010677 0.188228
103 0.001895 -0.010148 0.041582
104 0.001646 -0.027940 0.022116
105 0.002342 -0.009152 0.035642
106 0.002091 -0.028399 0.014108
107 -0.003850 -0.008273 0.036275
108 -0.002541 -0.027601 0.016824
109 -0.003478 -0.169534 -0.164599
110 -0.001145 -0.167585 -0.185721
111 0.003169 -0.168814 -0.164730
112 0.000741 -0.167042 -0.184940
113 -0.000774 -0.166643 -0.167636
114 -0.000534 -0.166369 -0.186185
115 0.001599 0.055563 -0.208809
116 0.001361 0.083106 -0.205142
117 -0.002146 0.055251 -0.207835
118 -0.002916 0.081437 -0.206653
119 0.000240 0.051430 -0.205005
120 -0.000324 0.083404 -0.202702
121 0.000717 0.071233 -0.344086
122 0.000172 0.061366 -0.337249
123 -0.000053 0.071794 -0.337840
124 0.000184 0.062667 -0.333609
125 -0.000798 0.070655 -0.352030
126 -0.000140 0.060032 -0.348690
127 0.000083 -0.029096 -0.204633
128 -0.000021 -0.031051 -0.206474
129 0.000030 -0.029925 -0.209518
130 -0.000051 -0.031290 -0.208678
131 -0.000100 -0.027986 -0.196336
132 0.000004 -0.029451 -0.194871
133 0.542820 0.088429 0.522130
134 0.793508 -0.257983 -0.249509
----------------------------------------
Tot 0.100926 0.041863 -0.365085
----------------------------------------
Max 0.956731
Res 0.190261 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.956731 constrained
Stress-tensor-Voigt (kbar): -17.49 -15.41 -8.28 0.21 0.18 -0.01
(Free)E + p*V (eV/cell) -118043.0105
Target enthalpy (eV/cell) -118088.4365
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 1.936 0.506 0.033 0.211 0.204 0.167 0.092 0.084 0.128
0.125 0.076 0.097 0.099 0.114
134 1.936 0.496 0.034 0.214 0.208 0.167 0.093 0.082 0.124
0.128 0.079 0.098 0.101 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.822 -0.024 1.741 1.726 1.741 -0.102 -0.082 -0.088
0.005 0.007 0.004 0.004 0.008
2 6.781 1.862 -0.036 1.673 1.882 1.661 -0.085 -0.139 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.792 1.842 -0.031 1.620 1.928 1.704 -0.067 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.749 1.818 -0.020 1.765 1.724 1.698 -0.092 -0.082 -0.088
0.007 0.006 0.003 0.005 0.005
5 6.791 1.843 -0.031 1.620 1.926 1.704 -0.067 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.737 1.813 -0.017 1.758 1.727 1.686 -0.090 -0.082 -0.084
0.007 0.006 0.003 0.005 0.005
7 6.755 1.854 -0.030 1.631 1.890 1.678 -0.070 -0.144 -0.084
0.005 0.007 0.004 0.006 0.006
8 6.783 1.854 -0.034 1.675 1.891 1.661 -0.086 -0.140 -0.068
0.007 0.006 0.005 0.007 0.006
9 6.769 1.829 -0.028 1.749 1.719 1.747 -0.105 -0.080 -0.090
0.005 0.007 0.004 0.004 0.008
10 6.782 1.861 -0.035 1.674 1.883 1.660 -0.086 -0.139 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.774 1.850 -0.031 1.609 1.909 1.707 -0.068 -0.144 -0.085
0.005 0.006 0.004 0.005 0.007
12 6.730 1.752 0.017 1.755 1.737 1.647 -0.058 -0.080 -0.061
0.004 0.005 0.005 0.005 0.003
25 6.776 1.875 -0.045 1.753 1.722 1.741 -0.107 -0.101 -0.095
0.007 0.007 0.006 0.007 0.006
26 6.794 1.862 -0.042 1.742 1.741 1.757 -0.094 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.776 1.875 -0.045 1.753 1.723 1.739 -0.106 -0.101 -0.094
0.007 0.007 0.006 0.007 0.006
28 6.795 1.862 -0.043 1.743 1.743 1.757 -0.094 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.794 1.864 -0.044 1.775 1.733 1.729 -0.102 -0.104 -0.092
0.006 0.008 0.007 0.007 0.006
30 6.792 1.864 -0.044 1.744 1.722 1.774 -0.097 -0.100 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.794 1.860 -0.041 1.726 1.776 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.809 1.873 -0.051 1.772 1.757 1.735 -0.110 -0.096 -0.105
0.007 0.007 0.006 0.006 0.008
33 6.795 1.859 -0.041 1.727 1.777 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.803 1.875 -0.051 1.774 1.743 1.736 -0.110 -0.093 -0.105
0.007 0.007 0.006 0.007 0.007
35 6.794 1.862 -0.041 1.724 1.778 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.743 1.892 -0.047 1.772 1.676 1.713 -0.098 -0.096 -0.102
0.006 0.006 0.007 0.006 0.007
49 6.821 1.855 -0.043 1.769 1.740 1.776 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.755 1.755 -0.103 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
51 6.837 1.857 -0.046 1.784 1.753 1.772 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.837 1.857 -0.046 1.784 1.753 1.773 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.768 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.753 1.755 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.836 1.859 -0.047 1.781 1.749 1.779 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.753 1.754 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.833 1.859 -0.047 1.779 1.749 1.775 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.804 1.855 -0.040 1.743 1.762 1.756 -0.098 -0.109 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.835 1.854 -0.043 1.771 1.765 1.775 -0.107 -0.108 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.107 -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 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
77 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
78 6.831 1.854 -0.043 1.774 1.760 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 1.768 1.748 1.768 -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 1.749 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 1.747 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 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.731 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 11.235 0.393 0.246 1.972 1.976 1.975 1.984 1.965 0.007
0.007 0.008 0.004 0.005 0.255 0.237 0.202
14 11.190 0.355 0.241 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.007 0.204 0.234 0.252
15 11.233 0.394 0.243 1.972 1.976 1.975 1.984 1.965 0.008
0.007 0.008 0.004 0.005 0.254 0.236 0.202
16 11.191 0.356 0.242 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.007 0.203 0.235 0.252
17 11.174 0.404 0.208 1.976 1.978 1.974 1.986 1.967 0.009
0.008 0.007 0.003 0.007 0.234 0.219 0.193
18 11.235 0.390 0.270 1.972 1.978 1.974 1.972 1.956 0.006
0.004 0.009 0.010 0.005 0.185 0.240 0.262
19 11.196 0.363 0.222 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.231 0.233 0.238
20 11.228 0.274 0.331 1.978 1.976 1.970 1.973 1.981 0.004
0.008 0.007 0.007 0.005 0.242 0.237 0.235
21 11.195 0.361 0.222 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.231 0.233 0.238
22 11.225 0.275 0.337 1.978 1.975 1.968 1.973 1.981 0.004
0.008 0.007 0.006 0.005 0.240 0.235 0.232
23 11.185 0.354 0.226 1.972 1.980 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.230 0.233
24 11.238 0.410 0.221 1.977 1.984 1.976 1.976 1.971 0.007
0.005 0.008 0.005 0.008 0.229 0.224 0.236
37 11.225 0.428 0.192 1.978 1.979 1.972 1.976 1.978 0.004
0.006 0.007 0.006 0.005 0.221 0.233 0.238
38 11.223 0.399 0.208 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.243 0.229 0.230
39 11.196 0.309 0.270 1.980 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.229 0.243 0.240
40 11.210 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
41 11.195 0.312 0.268 1.979 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.229 0.241 0.239
42 11.212 0.403 0.203 1.978 1.979 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.226
43 11.220 0.427 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.224 0.242
44 11.216 0.321 0.272 1.978 1.974 1.969 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.242 0.245 0.232
45 11.224 0.407 0.204 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.230 0.225 0.243
46 11.190 0.389 0.204 1.974 1.979 1.973 1.982 1.976 0.006
0.005 0.007 0.005 0.006 0.225 0.231 0.226
47 11.220 0.426 0.194 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.224 0.242
48 11.216 0.322 0.269 1.978 1.975 1.970 1.979 1.977 0.005
0.006 0.007 0.005 0.004 0.242 0.245 0.232
61 11.171 0.336 0.233 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
62 11.176 0.319 0.247 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.237 0.231
63 11.170 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
64 11.145 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.229
65 11.170 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
66 11.144 0.310 0.245 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.229
67 11.184 0.338 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.235 0.235 0.227
68 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.232 0.232
69 11.174 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 0.232 0.225
70 11.182 0.344 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.233
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 0.225
72 11.182 0.343 0.233 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 0.245 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 0.322 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
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 0.245 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 0.197 1.975 1.979 1.977 1.981 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 11.169 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0358
* Maximum dynamic memory allocated = 393 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.47520916 0.45246797 0.37971349 2 1 O
0.48341651 0.91781554 0.38199231 2 2 O
0.98458901 0.16579971 0.37852095 2 3 O
1.01840933 0.66447715 0.38315534 2 4 O
0.65084263 0.16633949 0.37859923 2 5 O
0.61713945 0.66503913 0.38339236 2 6 O
0.81708183 0.43246151 0.38333202 2 7 O
0.81721807 0.90969112 0.38167658 2 8 O
0.15752609 0.45111061 0.37985518 2 9 O
0.15179772 0.91777999 0.38198245 2 10 O
0.31757166 0.17650835 0.37958909 2 11 O
0.31579352 0.63589614 0.41191367 2 12 O
0.66779304 0.32668826 0.37044793 3 13 Zn
0.64789400 0.84497912 0.36935209 3 14 Zn
0.96723766 0.32763315 0.37056044 3 15 Zn
0.98741271 0.84559768 0.36927307 3 16 Zn
0.31836757 0.33978931 0.37085254 3 17 Zn
0.31794723 0.85970009 0.36740737 3 18 Zn
0.48146903 0.08628701 0.36857486 3 19 Zn
0.58970834 0.53229578 0.34917796 3 20 Zn
0.15411602 0.08643078 0.36854544 3 21 Zn
0.04938032 0.53218043 0.34919863 3 22 Zn
0.81753902 0.07828967 0.36981164 3 23 Zn
0.81811709 0.60071345 0.37659526 3 24 Zn
0.64983233 0.34792211 0.32625553 2 25 O
0.65083572 0.83412280 0.32566454 2 26 O
0.98493679 0.34733989 0.32637935 2 27 O
0.98435509 0.83402939 0.32568098 2 28 O
0.31722422 0.33573063 0.32655461 2 29 O
0.31771814 0.82789887 0.32582658 2 30 O
0.48398737 0.08358149 0.32335391 2 31 O
0.49331772 0.58315732 0.31615443 2 32 O
0.15152829 0.08330541 0.32339010 2 33 O
0.14036122 0.58375827 0.31568225 2 34 O
0.81745112 0.08593125 0.32376692 2 35 O
0.81578161 0.58689996 0.32938758 2 36 O
0.81782395 0.42075677 0.30912253 3 37 Zn
0.81768151 0.91872250 0.31097703 3 38 Zn
0.15731270 0.40407111 0.30749701 3 39 Zn
0.15179687 0.91471858 0.31020250 3 40 Zn
0.47559021 0.40376358 0.30757435 3 41 Zn
0.48338506 0.91509445 0.31022339 3 42 Zn
0.65083932 0.16485888 0.30959573 3 43 Zn
0.66015613 0.68086384 0.30615750 3 44 Zn
0.31769903 0.16925267 0.31066629 3 45 Zn
0.31700230 0.66968404 0.30806481 3 46 Zn
0.98452182 0.16481786 0.30975499 3 47 Zn
0.96963611 0.67989431 0.30663908 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
0.16474550 0.59064962 0.39680692 1 133 Al
0.47099947 0.59226132 0.39651092 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3382 D
Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.6721 -118088.4501 -118088.4501 0.0445 -4.1881
Dipole moment in unit cell = 0.0000 -0.0000 -5.6588 D
Electric field for dipole correction = -0.000000 0.000000 0.001564 Ry/Bohr/e
siesta: 2 -118088.7230 -118088.5883 -118088.5883 0.0309 -4.1219
Dipole moment in unit cell = 0.0000 -0.0000 -5.5444 D
Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e
siesta: 3 -118088.6560 -118088.5609 -118088.5609 0.0189 -4.1460
Dipole moment in unit cell = 0.0000 -0.0000 -5.4123 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 4 -118088.6415 -118088.5982 -118088.5982 0.0081 -4.1765
Dipole moment in unit cell = 0.0000 -0.0000 -5.3477 D
Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: 5 -118088.6412 -118088.6076 -118088.6076 0.0067 -4.1915
Dipole moment in unit cell = 0.0000 -0.0000 -5.4795 D
Electric field for dipole correction = -0.000000 0.000000 0.001515 Ry/Bohr/e
siesta: 6 -118088.6360 -118088.6198 -118088.6198 0.0033 -4.1759
Dipole moment in unit cell = 0.0000 -0.0000 -5.5061 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 7 -118088.6357 -118088.6217 -118088.6217 0.0029 -4.1721
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: 8 -118088.6360 -118088.6274 -118088.6274 0.0017 -4.1797
Dipole moment in unit cell = 0.0000 -0.0000 -5.4221 D
Electric field for dipole correction = -0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 9 -118088.6360 -118088.6278 -118088.6278 0.0016 -4.1793
Dipole moment in unit cell = 0.0000 -0.0000 -5.4336 D
Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 10 -118088.6358 -118088.6316 -118088.6316 0.0006 -4.1760
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: 11 -118088.6358 -118088.6333 -118088.6333 0.0003 -4.1764
Dipole moment in unit cell = 0.0000 -0.0000 -5.4289 D
Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: E_KS(eV) = -118088.6338
siesta: Atomic forces (eV/Ang):
1 0.410650 0.136996 0.187820
2 -0.042026 0.127312 -0.077918
3 -0.043464 0.118584 0.000734
4 -0.224350 -0.521830 -0.091254
5 -0.029187 -0.114046 0.040142
6 0.396081 -0.442804 -0.126304
7 -0.023949 -0.091043 -0.236950
8 0.080416 -0.082644 -0.102202
9 -0.237204 -0.014747 0.239885
10 0.135403 0.130850 -0.106241
11 0.043899 -0.109481 -0.088335
12 0.609872 0.018111 -0.356022
13 0.101572 0.175707 0.007800
14 0.028794 0.178869 -0.075098
15 -0.086350 -0.140728 0.104491
16 -0.092687 0.129603 -0.016736
17 -0.124204 -0.425474 -0.346569
18 -0.103523 -0.030877 0.034829
19 0.037121 0.181152 0.142335
20 0.230983 0.022711 -0.433762
21 -0.052145 0.130609 0.124431
22 -0.517185 0.146974 -0.453276
23 0.022747 -0.092114 0.001643
24 -0.007041 0.258675 0.019482
25 -0.058812 0.052369 0.223744
26 0.045026 -0.125705 -0.088370
27 0.046848 0.087164 0.210511
28 -0.061106 -0.124720 -0.086450
29 -0.100298 0.098122 0.075079
30 -0.000109 0.055606 -0.166523
31 0.033256 0.038211 0.109484
32 -0.071519 -0.067161 0.287614
33 -0.032404 0.028546 0.089246
34 0.024340 -0.089164 0.380743
35 0.005575 0.245172 0.082921
36 -0.004495 0.003509 0.202128
37 -0.042515 0.045770 0.176683
38 -0.001922 0.340388 -0.082234
39 0.114778 -0.070884 -0.069460
40 -0.050273 0.016285 -0.093291
41 0.040132 0.047751 -0.118459
42 0.059817 0.030415 -0.084115
43 -0.018641 0.045022 0.025764
44 0.103099 0.104011 0.456013
45 -0.019121 -0.112659 -0.107535
46 0.082315 0.106443 0.026972
47 0.028186 0.010726 0.008286
48 0.180383 0.249485 0.394521
49 0.002761 0.209864 0.711992
50 -0.008914 -0.185667 0.739814
51 0.005354 -0.174874 -0.282444
52 -0.015929 -0.169707 0.620183
53 -0.000657 -0.162990 -0.240382
54 0.025380 -0.184175 0.625446
55 0.022911 0.255752 0.816789
56 0.331182 0.019937 -0.142565
57 -0.030264 0.254854 0.770554
58 -0.381600 0.022690 -0.052475
59 0.001715 0.243928 0.810242
60 0.013901 0.031243 0.252480
61 -0.009466 0.004276 0.078573
62 0.015849 -0.006529 -0.412323
63 -0.084026 0.054320 0.116598
64 -0.154688 0.022840 0.077456
65 0.101811 0.044497 0.127582
66 0.136893 0.044517 0.115045
67 -0.001935 -0.309453 -0.415539
68 -0.008321 0.076410 -0.178547
69 0.067818 -0.251289 -0.289591
70 0.010336 0.275714 -0.254621
71 -0.067538 -0.242926 -0.283761
72 0.004034 0.315019 -0.282909
73 0.000480 0.012584 -0.009677
74 -0.006320 -0.010357 0.130857
75 0.020035 0.002510 -0.025357
76 0.041918 -0.001959 0.121563
77 -0.016043 0.003197 -0.031420
78 -0.032838 -0.005878 0.108848
79 0.000287 0.065622 0.044129
80 0.002112 -0.031888 0.023799
81 -0.023195 0.058455 0.106192
82 -0.003444 -0.048974 0.058691
83 0.025094 0.058590 0.112764
84 0.003357 -0.054902 0.073866
85 0.012141 -0.010395 0.074129
86 0.011039 0.085098 0.010762
87 -0.002878 0.011590 0.107285
88 -0.005305 0.092028 0.053224
89 -0.011389 -0.011977 0.080419
90 -0.008583 0.082594 0.009133
91 0.020253 -0.044013 -0.154469
92 0.012192 0.001846 -0.118677
93 0.000962 -0.043791 -0.180189
94 0.003641 -0.002545 -0.123254
95 -0.022197 -0.047918 -0.162834
96 -0.016392 0.007447 -0.117171
97 0.000499 0.031268 0.154295
98 0.001419 0.007574 0.181226
99 -0.003130 0.035316 0.163040
100 -0.002926 0.010734 0.184666
101 0.003200 0.034148 0.163188
102 0.003025 0.010603 0.186064
103 0.001926 -0.012025 0.042845
104 0.001655 -0.026183 0.022034
105 0.002571 -0.011517 0.035938
106 0.002578 -0.026562 0.013213
107 -0.004176 -0.010620 0.036587
108 -0.003053 -0.025748 0.015970
109 -0.003637 -0.170913 -0.165500
110 -0.001715 -0.166029 -0.184206
111 0.003382 -0.170179 -0.165656
112 0.001329 -0.165477 -0.183443
113 -0.000824 -0.167752 -0.168678
114 -0.000561 -0.164596 -0.185500
115 0.001962 0.056233 -0.209547
116 0.001673 0.082142 -0.204875
117 -0.002533 0.055893 -0.208482
118 -0.003257 0.080475 -0.206371
119 0.000264 0.052189 -0.205523
120 -0.000289 0.082144 -0.201771
121 0.000783 0.071168 -0.343088
122 0.000341 0.061725 -0.336995
123 -0.000012 0.071803 -0.336750
124 0.000184 0.063031 -0.333224
125 -0.000887 0.070578 -0.351026
126 -0.000284 0.060403 -0.348397
127 0.000082 -0.029311 -0.205492
128 0.000004 -0.031090 -0.207437
129 0.000032 -0.030103 -0.210369
130 -0.000050 -0.031304 -0.209639
131 -0.000101 -0.028202 -0.197192
132 -0.000022 -0.029488 -0.195833
133 -0.574045 -0.061984 -0.178316
134 -0.206582 -0.050007 0.170634
----------------------------------------
Tot 0.017124 0.588624 -0.907202
----------------------------------------
Max 0.816789
Res 0.178735 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.609872 constrained
Stress-tensor-Voigt (kbar): -17.52 -15.57 -7.49 -0.22 0.44 -0.16
(Free)E + p*V (eV/cell) -118043.8766
Target enthalpy (eV/cell) -118088.6338
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 1.930 0.500 0.034 0.211 0.206 0.166 0.094 0.082 0.125
0.127 0.077 0.097 0.100 0.112
134 1.941 0.509 0.033 0.211 0.207 0.164 0.093 0.082 0.129
0.126 0.077 0.094 0.101 0.114
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.822 -0.025 1.744 1.735 1.739 -0.102 -0.084 -0.090
0.005 0.007 0.004 0.004 0.009
2 6.777 1.864 -0.036 1.675 1.874 1.660 -0.086 -0.138 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.790 1.842 -0.031 1.619 1.927 1.703 -0.066 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.737 1.814 -0.017 1.754 1.733 1.682 -0.091 -0.083 -0.082
0.007 0.006 0.003 0.005 0.005
5 6.792 1.842 -0.031 1.618 1.927 1.706 -0.065 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.744 1.815 -0.018 1.754 1.735 1.689 -0.090 -0.083 -0.085
0.008 0.006 0.003 0.005 0.005
7 6.756 1.852 -0.029 1.631 1.899 1.676 -0.070 -0.145 -0.086
0.005 0.007 0.004 0.006 0.007
8 6.782 1.856 -0.034 1.671 1.890 1.665 -0.086 -0.140 -0.069
0.007 0.006 0.005 0.007 0.006
9 6.770 1.826 -0.027 1.746 1.730 1.743 -0.103 -0.083 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.776 1.864 -0.036 1.676 1.873 1.658 -0.086 -0.138 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.783 1.848 -0.032 1.616 1.911 1.710 -0.068 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.734 1.750 0.017 1.758 1.739 1.650 -0.058 -0.081 -0.063
0.003 0.005 0.005 0.005 0.003
25 6.776 1.878 -0.046 1.752 1.721 1.743 -0.107 -0.102 -0.095
0.007 0.007 0.006 0.006 0.006
26 6.792 1.861 -0.042 1.742 1.740 1.756 -0.095 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.777 1.878 -0.047 1.751 1.723 1.742 -0.107 -0.102 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.793 1.861 -0.042 1.742 1.742 1.756 -0.095 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.798 1.864 -0.044 1.775 1.739 1.729 -0.103 -0.105 -0.091
0.006 0.008 0.007 0.007 0.006
30 6.797 1.864 -0.044 1.747 1.726 1.776 -0.099 -0.101 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.796 1.860 -0.041 1.728 1.777 1.742 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.809 1.870 -0.049 1.771 1.770 1.728 -0.110 -0.100 -0.104
0.007 0.007 0.006 0.006 0.008
33 6.795 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.806 1.871 -0.050 1.772 1.763 1.728 -0.110 -0.098 -0.104
0.007 0.007 0.006 0.006 0.008
35 6.796 1.862 -0.042 1.725 1.781 1.735 -0.094 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.746 1.895 -0.049 1.773 1.683 1.709 -0.099 -0.097 -0.102
0.006 0.006 0.007 0.006 0.007
49 6.820 1.855 -0.042 1.770 1.737 1.776 -0.104 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.811 1.855 -0.041 1.761 1.756 1.756 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.836 1.856 -0.046 1.784 1.752 1.772 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.767 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.835 1.856 -0.045 1.783 1.753 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.767 1.753 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.811 1.856 -0.041 1.753 1.753 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.834 1.859 -0.047 1.780 1.748 1.777 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.753 1.752 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.858 -0.046 1.777 1.749 1.774 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.805 1.855 -0.040 1.745 1.761 1.757 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.830 1.854 -0.042 1.768 1.766 1.771 -0.106 -0.109 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -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 -0.105 -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 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
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 6.831 1.854 -0.043 1.774 1.760 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 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.745 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.731 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 11.237 0.395 0.247 1.972 1.976 1.975 1.984 1.964 0.008
0.007 0.008 0.004 0.005 0.255 0.237 0.202
14 11.190 0.354 0.241 1.972 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.203 0.235 0.252
15 11.235 0.395 0.244 1.972 1.976 1.975 1.984 1.965 0.008
0.007 0.008 0.004 0.005 0.255 0.235 0.202
16 11.191 0.356 0.240 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.006 0.203 0.235 0.252
17 11.158 0.377 0.220 1.976 1.977 1.974 1.985 1.966 0.009
0.008 0.007 0.003 0.007 0.233 0.222 0.196
18 11.243 0.392 0.272 1.974 1.978 1.974 1.972 1.956 0.006
0.004 0.009 0.010 0.005 0.186 0.241 0.263
19 11.198 0.364 0.222 1.972 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.232 0.238
20 11.221 0.252 0.338 1.978 1.976 1.974 1.973 1.980 0.005
0.007 0.007 0.006 0.006 0.243 0.238 0.237
21 11.198 0.362 0.222 1.972 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.233 0.238
22 11.227 0.258 0.339 1.978 1.976 1.972 1.974 1.980 0.005
0.008 0.007 0.006 0.006 0.244 0.239 0.235
23 11.186 0.359 0.224 1.972 1.981 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.232
24 11.235 0.408 0.223 1.976 1.985 1.975 1.977 1.971 0.008
0.005 0.008 0.005 0.008 0.229 0.221 0.237
37 11.227 0.430 0.193 1.978 1.979 1.972 1.976 1.978 0.004
0.006 0.008 0.007 0.005 0.220 0.233 0.237
38 11.218 0.394 0.209 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.241 0.229 0.230
39 11.197 0.312 0.269 1.979 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.005 0.229 0.242 0.239
40 11.209 0.400 0.204 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.228 0.227
41 11.196 0.314 0.267 1.979 1.979 1.971 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.229 0.241 0.239
42 11.210 0.399 0.205 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.227
43 11.222 0.431 0.192 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.225 0.243
44 11.218 0.336 0.260 1.978 1.975 1.969 1.980 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.244 0.230
45 11.222 0.404 0.204 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.242
46 11.184 0.382 0.206 1.974 1.980 1.974 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.232 0.226
47 11.221 0.430 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.225 0.243
48 11.220 0.338 0.258 1.978 1.976 1.970 1.979 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.244 0.230
61 11.172 0.336 0.233 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 11.176 0.321 0.245 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.237 0.231
63 11.170 0.335 0.233 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
64 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.229
65 11.171 0.336 0.232 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 11.147 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.222 0.230
67 11.184 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 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 0.230 0.231 0.231
69 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 0.232 0.225
70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.233 0.233
71 11.173 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 0.225
72 11.181 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 11.171 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.197 1.975 1.979 1.977 1.981 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 11.169 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 394 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.47299222 0.44968822 0.37945516 2 1 O
0.48397348 0.91789660 0.38236342 2 2 O
0.98564187 0.16462117 0.37899148 2 3 O
1.01736624 0.66637430 0.38301012 2 4 O
0.64963652 0.16617352 0.37895108 2 5 O
0.61796494 0.66571107 0.38313022 2 6 O
0.81750293 0.43403646 0.38283225 2 7 O
0.81683103 0.90940773 0.38206517 2 8 O
0.16028219 0.44801917 0.37979023 2 9 O
0.15145310 0.91801947 0.38240238 2 10 O
0.31762923 0.18170121 0.37945970 2 11 O
0.31180763 0.63236191 0.41137724 2 12 O
0.66547690 0.32520148 0.37141759 3 13 Zn
0.64761741 0.84438965 0.36923823 3 14 Zn
0.96876611 0.32613486 0.37125646 3 15 Zn
0.98761707 0.84542645 0.36906902 3 16 Zn
0.31789464 0.34178683 0.37046127 3 17 Zn
0.31846163 0.86460897 0.36631631 3 18 Zn
0.47871255 0.08788345 0.36897736 3 19 Zn
0.59829020 0.52468008 0.34966417 3 20 Zn
0.15772406 0.08802863 0.36891181 3 21 Zn
0.03912423 0.52402201 0.34956021 3 22 Zn
0.81705105 0.07794710 0.37035480 3 23 Zn
0.81897008 0.60293331 0.37814879 3 24 Zn
0.64786083 0.35081441 0.32674297 2 25 O
0.65174531 0.83717311 0.32567417 2 26 O
0.98626745 0.34980125 0.32691341 2 27 O
0.98331164 0.83708534 0.32565544 2 28 O
0.31698760 0.33551115 0.32611718 2 29 O
0.31771511 0.82695256 0.32527479 2 30 O
0.48356017 0.08342744 0.32356307 2 31 O
0.49280569 0.58491441 0.31746009 2 32 O
0.15189950 0.08299697 0.32362538 2 33 O
0.14177363 0.58591489 0.31705482 2 34 O
0.81750103 0.08781755 0.32382646 2 35 O
0.81512708 0.58691834 0.32973453 2 36 O
0.81753964 0.42022672 0.30931689 3 37 Zn
0.81749807 0.92250614 0.31078971 3 38 Zn
0.15851042 0.40652125 0.30775599 3 39 Zn
0.15177508 0.91557098 0.31031485 3 40 Zn
0.47317319 0.40461866 0.30788272 3 41 Zn
0.48343489 0.91616401 0.31034437 3 42 Zn
0.65061612 0.16476820 0.30981511 3 43 Zn
0.65905303 0.67901990 0.30657430 3 44 Zn
0.31769490 0.16739588 0.31046402 3 45 Zn
0.31657367 0.66697512 0.30887091 3 46 Zn
0.98471563 0.16486573 0.30995887 3 47 Zn
0.97097003 0.67747181 0.30721582 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
0.16757534 0.58958574 0.39655238 1 133 Al
0.47445308 0.59061093 0.39580974 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.2624 D
Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.5267 -118088.1868 -118088.1868 0.0584 -4.3176
Dipole moment in unit cell = 0.0000 -0.0000 -9.0239 D
Electric field for dipole correction = -0.000000 0.000000 0.002494 Ry/Bohr/e
siesta: 2 -118088.7992 -118088.2437 -118088.2437 0.0603 -3.7737
Dipole moment in unit cell = 0.0000 -0.0000 -6.4969 D
Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e
siesta: 3 -118088.4605 -118088.2789 -118088.2873 0.0285 -4.0423
Dipole moment in unit cell = 0.0000 -0.0000 -6.5105 D
Electric field for dipole correction = -0.000000 0.000000 0.001800 Ry/Bohr/e
siesta: 4 -118088.4611 -118088.2867 -118088.2868 0.0256 -4.0419
Dipole moment in unit cell = 0.0000 -0.0000 -5.1998 D
Electric field for dipole correction = -0.000000 0.000000 0.001437 Ry/Bohr/e
siesta: 5 -118088.4461 -118088.3649 -118088.3650 0.0119 -4.2195
Dipole moment in unit cell = 0.0000 -0.0000 -5.2119 D
Electric field for dipole correction = -0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 6 -118088.4399 -118088.3755 -118088.3755 0.0086 -4.2164
Dipole moment in unit cell = 0.0000 -0.0000 -5.2189 D
Electric field for dipole correction = -0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 7 -118088.4345 -118088.3976 -118088.3976 0.0046 -4.2112
Dipole moment in unit cell = 0.0000 -0.0000 -5.2368 D
Electric field for dipole correction = -0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 8 -118088.4318 -118088.4099 -118088.4099 0.0028 -4.2081
Dipole moment in unit cell = 0.0000 -0.0000 -5.2841 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 9 -118088.4314 -118088.4125 -118088.4125 0.0023 -4.2014
Dipole moment in unit cell = 0.0000 -0.0000 -5.2847 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 10 -118088.4313 -118088.4206 -118088.4206 0.0011 -4.2011
Dipole moment in unit cell = 0.0000 -0.0000 -5.2825 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: 11 -118088.4313 -118088.4222 -118088.4222 0.0009 -4.2013
Dipole moment in unit cell = 0.0000 -0.0000 -5.2799 D
Electric field for dipole correction = -0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 12 -118088.4313 -118088.4267 -118088.4267 0.0003 -4.2015
Dipole moment in unit cell = 0.0000 -0.0000 -5.2817 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: E_KS(eV) = -118088.4272
siesta: Atomic forces (eV/Ang):
1 1.002388 0.551542 0.370794
2 -0.203482 0.254739 -0.218966
3 -0.139073 0.063205 -0.030987
4 0.224816 -1.073623 0.133282
5 0.054727 -0.421487 0.093195
6 0.502275 -0.569681 -0.039559
7 -0.123021 -0.352579 -0.252691
8 0.119760 -0.140045 -0.163675
9 -0.844691 0.626406 0.306959
10 0.373578 0.235642 -0.330488
11 0.105416 -0.754101 0.078373
12 3.100109 0.468155 0.147745
13 0.081764 0.344426 0.225304
14 0.101978 0.358984 -0.104898
15 -0.030458 -0.197303 0.434188
16 -0.121879 0.283228 0.019527
17 -0.131254 -0.202441 -0.701936
18 -0.280386 0.160005 0.052963
19 0.000703 -0.179423 0.293634
20 0.250216 0.105588 -1.081510
21 -0.073532 -0.267885 0.298007
22 -0.193441 0.392276 -0.680423
23 0.124317 -0.092981 -0.078255
24 -0.002535 0.791993 0.115722
25 0.122573 -0.060134 0.242673
26 0.028545 -0.439453 -0.215014
27 -0.102234 0.019826 0.198146
28 -0.067866 -0.444699 -0.232666
29 -0.230163 -0.152190 0.249075
30 0.014692 0.328862 -0.045616
31 0.098639 0.179453 0.188101
32 0.163752 -0.406083 0.524328
33 -0.086479 0.181998 0.130742
34 -0.405791 -0.499305 0.632305
35 -0.007529 0.413411 0.234735
36 0.045861 -0.102869 0.172272
37 -0.051856 0.108718 -0.009862
38 0.042594 -0.346449 -0.063945
39 0.133834 0.067892 -0.334454
40 -0.084809 -0.112244 -0.176313
41 0.433419 0.288607 -0.455394
42 0.078815 -0.066607 -0.166485
43 -0.106104 0.065524 -0.108532
44 0.125850 0.653503 0.509423
45 -0.044814 -0.012468 -0.185074
46 0.245829 0.101138 -0.131137
47 0.146723 0.013170 -0.077289
48 0.240936 0.759531 0.185463
49 0.008354 0.169694 0.855128
50 -0.012234 -0.111377 0.697043
51 -0.017734 -0.162436 -0.103785
52 -0.021602 -0.113016 0.629340
53 0.010767 -0.160113 -0.037245
54 0.033342 -0.126320 0.639960
55 0.021314 0.266907 0.921753
56 0.329222 0.008597 0.067025
57 -0.028420 0.270346 0.875763
58 -0.378607 -0.004522 0.211623
59 0.002274 0.226761 0.819129
60 0.011089 -0.022936 0.452691
61 -0.010699 -0.018722 0.050665
62 0.018155 0.051389 -0.386705
63 -0.081220 0.014878 0.091864
64 -0.185123 0.070229 0.081761
65 0.100049 0.002718 0.105282
66 0.166220 0.105229 0.104475
67 0.004385 -0.291533 -0.407826
68 -0.009034 0.026662 -0.116143
69 0.081015 -0.240369 -0.297936
70 0.021979 0.245138 -0.200707
71 -0.090475 -0.227248 -0.284009
72 -0.007796 0.289631 -0.240798
73 0.000804 0.022870 -0.001011
74 -0.006583 -0.020615 0.126942
75 0.021448 0.013827 -0.019969
76 0.047913 -0.012053 0.100221
77 -0.017732 0.014926 -0.025541
78 -0.038351 -0.017225 0.087572
79 -0.001477 0.056778 0.056446
80 0.002304 -0.022996 0.006980
81 -0.024587 0.052830 0.120581
82 -0.007761 -0.044442 0.052621
83 0.027845 0.052921 0.124806
84 0.007429 -0.050386 0.067783
85 0.013346 -0.013106 0.067102
86 0.016592 0.083717 0.017842
87 -0.002614 0.009327 0.100368
88 -0.005139 0.091694 0.068747
89 -0.012844 -0.014053 0.073919
90 -0.014281 0.081143 0.015528
91 0.021750 -0.029765 -0.156063
92 0.016019 -0.007531 -0.114691
93 0.000300 -0.034976 -0.184949
94 0.003588 -0.011144 -0.122425
95 -0.023015 -0.033827 -0.163012
96 -0.020158 -0.001743 -0.113298
97 0.000458 0.031986 0.156774
98 0.001393 0.007081 0.175853
99 -0.003544 0.036227 0.166218
100 -0.004044 0.010512 0.181669
101 0.003636 0.034934 0.166128
102 0.004214 0.010403 0.182898
103 0.002058 -0.014637 0.044833
104 0.001692 -0.023439 0.021952
105 0.002911 -0.014839 0.036387
106 0.003307 -0.023718 0.011922
107 -0.004632 -0.013978 0.037133
108 -0.003826 -0.022885 0.014788
109 -0.003893 -0.173105 -0.166636
110 -0.002578 -0.163869 -0.181796
111 0.003720 -0.172352 -0.166837
112 0.002227 -0.163305 -0.181078
113 -0.000903 -0.169516 -0.170040
114 -0.000598 -0.162099 -0.184319
115 0.002520 0.057328 -0.210485
116 0.002154 0.080867 -0.204317
117 -0.003132 0.056938 -0.209290
118 -0.003790 0.079203 -0.205792
119 0.000299 0.053408 -0.206135
120 -0.000244 0.080416 -0.200205
121 0.000857 0.070793 -0.343180
122 0.000605 0.061959 -0.338140
123 -0.000010 0.071560 -0.336674
124 0.000215 0.063226 -0.334212
125 -0.001002 0.070191 -0.351093
126 -0.000555 0.060662 -0.349509
127 0.000081 -0.029383 -0.204855
128 0.000044 -0.030895 -0.206956
129 0.000034 -0.030115 -0.209718
130 -0.000047 -0.031069 -0.209152
131 -0.000103 -0.028274 -0.196553
132 -0.000064 -0.029288 -0.195351
133 -2.620048 -0.501488 -1.406700
134 -1.449633 0.121038 0.619241
----------------------------------------
Tot 0.532514 0.620010 -0.486594
----------------------------------------
Max 3.100109
Res 0.334023 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.100109 constrained
Stress-tensor-Voigt (kbar): -17.72 -15.93 -6.44 -0.81 0.65 -0.44
(Free)E + p*V (eV/cell) -118044.2227
Target enthalpy (eV/cell) -118088.4272
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 1.913 0.484 0.035 0.211 0.210 0.167 0.095 0.079 0.117
0.129 0.079 0.096 0.101 0.111
134 1.948 0.525 0.031 0.207 0.207 0.160 0.094 0.082 0.137
0.123 0.075 0.089 0.102 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.775 1.822 -0.025 1.745 1.747 1.735 -0.101 -0.086 -0.091
0.005 0.007 0.004 0.004 0.009
2 6.770 1.868 -0.037 1.677 1.861 1.659 -0.086 -0.136 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.787 1.843 -0.030 1.616 1.926 1.702 -0.065 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.722 1.811 -0.013 1.738 1.747 1.661 -0.088 -0.084 -0.074
0.008 0.006 0.003 0.004 0.005
5 6.794 1.841 -0.031 1.615 1.928 1.708 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.752 1.817 -0.020 1.748 1.744 1.695 -0.091 -0.083 -0.086
0.008 0.006 0.003 0.005 0.005
7 6.757 1.852 -0.030 1.631 1.907 1.672 -0.071 -0.145 -0.088
0.006 0.007 0.003 0.006 0.007
8 6.780 1.859 -0.035 1.667 1.888 1.669 -0.085 -0.140 -0.071
0.007 0.006 0.005 0.007 0.006
9 6.771 1.821 -0.024 1.742 1.746 1.736 -0.099 -0.086 -0.092
0.005 0.007 0.004 0.004 0.009
10 6.766 1.869 -0.036 1.678 1.857 1.655 -0.086 -0.135 -0.066
0.006 0.006 0.005 0.007 0.005
11 6.794 1.845 -0.032 1.623 1.914 1.716 -0.067 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
12 6.750 1.752 0.015 1.763 1.746 1.660 -0.058 -0.083 -0.067
0.003 0.004 0.006 0.005 0.003
25 6.778 1.881 -0.049 1.753 1.721 1.746 -0.109 -0.103 -0.097
0.007 0.007 0.007 0.006 0.006
26 6.789 1.860 -0.041 1.742 1.738 1.755 -0.096 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.780 1.882 -0.049 1.750 1.723 1.749 -0.109 -0.103 -0.097
0.007 0.007 0.007 0.006 0.006
28 6.790 1.860 -0.041 1.741 1.742 1.754 -0.096 -0.104 -0.099
0.006 0.007 0.006 0.008 0.006
29 6.805 1.864 -0.045 1.774 1.749 1.728 -0.104 -0.107 -0.090
0.007 0.008 0.007 0.007 0.006
30 6.803 1.863 -0.045 1.749 1.731 1.778 -0.100 -0.101 -0.105
0.007 0.007 0.006 0.008 0.006
31 6.797 1.860 -0.041 1.729 1.777 1.741 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.807 1.866 -0.047 1.769 1.786 1.716 -0.109 -0.106 -0.101
0.007 0.006 0.006 0.006 0.008
33 6.796 1.860 -0.041 1.729 1.777 1.740 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.808 1.866 -0.048 1.768 1.789 1.715 -0.109 -0.106 -0.101
0.007 0.006 0.006 0.006 0.008
35 6.799 1.863 -0.043 1.727 1.786 1.731 -0.094 -0.112 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.752 1.900 -0.052 1.774 1.694 1.706 -0.100 -0.100 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.817 1.855 -0.042 1.771 1.732 1.776 -0.104 -0.099 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.761 1.756 1.758 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.784 1.750 1.771 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.765 1.754 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.832 1.856 -0.045 1.782 1.751 1.770 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.765 1.754 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.808 1.856 -0.041 1.753 1.749 1.766 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
56 6.831 1.859 -0.046 1.778 1.747 1.775 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.808 1.856 -0.041 1.753 1.748 1.766 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
58 6.825 1.858 -0.045 1.775 1.747 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.806 1.855 -0.040 1.747 1.760 1.758 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.824 1.854 -0.041 1.763 1.767 1.765 -0.104 -0.109 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.769 -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 -0.105 -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 -0.105
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 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 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 1.768 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.769 1.745 1.771 -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 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
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 1.760 -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 11.241 0.398 0.249 1.972 1.976 1.975 1.986 1.962 0.008
0.007 0.008 0.004 0.005 0.255 0.236 0.202
14 11.189 0.352 0.241 1.972 1.981 1.975 1.976 1.970 0.006
0.004 0.008 0.007 0.006 0.201 0.237 0.252
15 11.240 0.399 0.246 1.972 1.976 1.975 1.985 1.964 0.008
0.007 0.008 0.004 0.005 0.256 0.234 0.202
16 11.191 0.357 0.237 1.973 1.982 1.975 1.976 1.970 0.006
0.004 0.008 0.007 0.006 0.203 0.236 0.252
17 11.135 0.336 0.239 1.974 1.976 1.973 1.984 1.965 0.009
0.008 0.007 0.003 0.007 0.232 0.225 0.199
18 11.257 0.397 0.274 1.977 1.978 1.975 1.971 1.957 0.005
0.003 0.009 0.010 0.004 0.188 0.242 0.265
19 11.203 0.367 0.222 1.972 1.980 1.975 1.981 1.974 0.006
0.005 0.007 0.005 0.007 0.234 0.231 0.238
20 11.210 0.222 0.348 1.978 1.976 1.977 1.974 1.979 0.005
0.007 0.006 0.006 0.006 0.245 0.238 0.241
21 11.203 0.365 0.223 1.971 1.980 1.975 1.981 1.974 0.006
0.005 0.007 0.005 0.007 0.234 0.232 0.238
22 11.227 0.236 0.344 1.978 1.976 1.977 1.974 1.980 0.005
0.007 0.006 0.006 0.006 0.248 0.243 0.240
23 11.186 0.365 0.221 1.973 1.981 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.226 0.230
24 11.230 0.407 0.225 1.975 1.985 1.974 1.977 1.970 0.008
0.005 0.007 0.005 0.009 0.228 0.216 0.238
37 11.230 0.431 0.194 1.979 1.980 1.973 1.977 1.978 0.004
0.005 0.008 0.007 0.005 0.220 0.234 0.236
38 11.211 0.387 0.211 1.978 1.978 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.238 0.228 0.231
39 11.199 0.317 0.266 1.979 1.979 1.971 1.977 1.976 0.004
0.004 0.006 0.005 0.005 0.230 0.242 0.238
40 11.206 0.394 0.207 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.228
41 11.197 0.318 0.266 1.978 1.979 1.972 1.976 1.975 0.004
0.004 0.006 0.006 0.006 0.230 0.240 0.238
42 11.208 0.394 0.208 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.229 0.228
43 11.224 0.436 0.192 1.975 1.981 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.209 0.226 0.243
44 11.221 0.357 0.245 1.978 1.977 1.971 1.980 1.977 0.005
0.006 0.007 0.006 0.004 0.241 0.241 0.227
45 11.219 0.401 0.206 1.975 1.980 1.977 1.979 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.227 0.241
46 11.178 0.372 0.210 1.973 1.980 1.974 1.981 1.974 0.007
0.005 0.007 0.005 0.006 0.225 0.234 0.225
47 11.222 0.434 0.192 1.975 1.981 1.976 1.979 1.977 0.006
0.005 0.008 0.006 0.006 0.209 0.226 0.243
48 11.226 0.362 0.242 1.978 1.977 1.972 1.979 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.242 0.227
61 11.173 0.336 0.233 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.231
62 11.177 0.323 0.244 1.976 1.980 1.972 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.237 0.232
63 11.171 0.336 0.233 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 11.151 0.316 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.230
65 11.172 0.336 0.232 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
66 11.151 0.317 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.231
67 11.182 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.230 0.231
69 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 0.225
70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.174 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 0.225
72 11.179 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.227 0.233 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 11.171 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
88 11.169 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 0.231
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 0.230 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.197 1.975 1.979 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 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 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 = 1128.000
* Maximum dynamic memory allocated = 396 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.47496060 0.45215631 0.37968453 2 1 O
0.48347896 0.91782463 0.38203392 2 2 O
0.98470705 0.16566757 0.37857370 2 3 O
1.01829238 0.66468985 0.38313906 2 4 O
0.65070740 0.16632088 0.37863867 2 5 O
0.61723200 0.66511446 0.38336297 2 6 O
0.81712904 0.43263809 0.38327599 2 7 O
0.81717468 0.90965935 0.38172015 2 8 O
0.15783510 0.45076400 0.37984790 2 9 O
0.15175908 0.91780684 0.38202953 2 10 O
0.31757811 0.17709056 0.37957458 2 11 O
0.31534663 0.63549989 0.41185352 2 12 O
0.66753336 0.32652157 0.37055665 3 13 Zn
0.64786299 0.84491303 0.36933932 3 14 Zn
0.96740902 0.32746517 0.37063848 3 15 Zn
0.98743562 0.84557848 0.36925019 3 16 Zn
0.31831454 0.34001326 0.37080867 3 17 Zn
0.31800490 0.86025046 0.36728504 3 18 Zn
0.48115998 0.08646600 0.36861999 3 19 Zn
0.59067052 0.53144193 0.34923247 3 20 Zn
0.15452055 0.08660993 0.36858652 3 21 Zn
0.04823043 0.53126573 0.34923917 3 22 Zn
0.81748431 0.07825126 0.36987254 3 23 Zn
0.81821272 0.60096234 0.37676944 3 24 Zn
0.64961129 0.34824639 0.32631018 2 25 O
0.65093770 0.83446479 0.32566562 2 26 O
0.98508598 0.34761585 0.32643922 2 27 O
0.98423810 0.83437201 0.32567811 2 28 O
0.31719769 0.33570602 0.32650557 2 29 O
0.31771780 0.82779278 0.32576471 2 30 O
0.48393947 0.08356422 0.32337736 2 31 O
0.49326032 0.58335432 0.31630081 2 32 O
0.15156991 0.08327083 0.32341648 2 33 O
0.14051958 0.58400007 0.31583614 2 34 O
0.81745671 0.08614273 0.32377359 2 35 O
0.81570822 0.58690202 0.32942648 2 36 O
0.81779207 0.42069734 0.30914432 3 37 Zn
0.81766094 0.91914671 0.31095603 3 38 Zn
0.15744699 0.40434581 0.30752604 3 39 Zn
0.15179443 0.91481415 0.31021509 3 40 Zn
0.47531922 0.40385945 0.30760893 3 41 Zn
0.48339064 0.91521437 0.31023695 3 42 Zn
0.65081429 0.16484872 0.30962032 3 43 Zn
0.66003245 0.68065710 0.30620423 3 44 Zn
0.31769857 0.16904450 0.31064361 3 45 Zn
0.31695424 0.66938032 0.30815519 3 46 Zn
0.98454355 0.16482322 0.30977785 3 47 Zn
0.96978566 0.67962270 0.30670374 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
0.16506277 0.59053034 0.39677838 1 133 Al
0.47138668 0.59207628 0.39643230 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.8455 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.7129 -118088.7418 -118088.7418 0.0523 -4.2563
Dipole moment in unit cell = 0.0000 -0.0000 -7.8573 D
Electric field for dipole correction = -0.000000 0.000000 0.002172 Ry/Bohr/e
siesta: 2 -118088.8919 -118088.4995 -118088.4995 0.0405 -3.9462
Dipole moment in unit cell = 0.0000 -0.0000 -6.4529 D
Electric field for dipole correction = -0.000000 0.000000 0.001784 Ry/Bohr/e
siesta: 3 -118088.6677 -118088.6553 -118088.6555 0.0247 -4.0708
Dipole moment in unit cell = 0.0000 -0.0000 -6.0966 D
Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e
siesta: 4 -118088.6537 -118088.6474 -118088.6474 0.0196 -4.1099
Dipole moment in unit cell = 0.0000 -0.0000 -5.1434 D
Electric field for dipole correction = -0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 5 -118088.6502 -118088.6171 -118088.6171 0.0095 -4.2200
Dipole moment in unit cell = 0.0000 -0.0000 -5.2277 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 6 -118088.6424 -118088.6170 -118088.6170 0.0045 -4.2018
Dipole moment in unit cell = 0.0000 -0.0000 -5.3871 D
Electric field for dipole correction = -0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 7 -118088.6396 -118088.6152 -118088.6152 0.0045 -4.1767
Dipole moment in unit cell = 0.0000 -0.0000 -5.3699 D
Electric field for dipole correction = -0.000000 0.000000 0.001484 Ry/Bohr/e
siesta: 8 -118088.6381 -118088.6217 -118088.6217 0.0027 -4.1844
Dipole moment in unit cell = 0.0000 -0.0000 -5.4104 D
Electric field for dipole correction = -0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 9 -118088.6378 -118088.6227 -118088.6227 0.0023 -4.1788
Dipole moment in unit cell = 0.0000 -0.0000 -5.4139 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 10 -118088.6376 -118088.6289 -118088.6289 0.0009 -4.1810
Dipole moment in unit cell = 0.0000 -0.0000 -5.4127 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 11 -118088.6376 -118088.6292 -118088.6292 0.0009 -4.1811
Dipole moment in unit cell = 0.0000 -0.0000 -5.4140 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 12 -118088.6375 -118088.6335 -118088.6335 0.0003 -4.1804
Dipole moment in unit cell = 0.0000 -0.0000 -5.4168 D
Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: E_KS(eV) = -118088.6341
siesta: Atomic forces (eV/Ang):
1 0.473204 0.175779 0.209271
2 -0.057835 0.142468 -0.092044
3 -0.053870 0.111867 -0.006744
4 -0.168356 -0.594633 -0.064443
5 -0.020605 -0.146477 0.043544
6 0.405797 -0.461604 -0.115432
7 -0.034545 -0.123272 -0.240483
8 0.084890 -0.088708 -0.106729
9 -0.295591 0.052053 0.246959
10 0.160531 0.143324 -0.128969
11 0.050928 -0.166316 -0.069852
12 0.871790 0.050430 -0.326838
13 0.103997 0.204267 0.030145
14 0.038175 0.201568 -0.081579
15 -0.090480 -0.129553 0.133472
16 -0.094985 0.145724 -0.012460
17 -0.124879 -0.410784 -0.386918
18 -0.126327 0.006864 0.070211
19 0.044105 0.148258 0.161068
20 0.168273 0.142826 -0.528794
21 -0.071880 0.096111 0.146214
22 -0.452026 0.277240 -0.482764
23 0.031539 -0.089146 -0.016269
24 -0.000029 0.313938 0.040214
25 -0.040242 0.039665 0.230017
26 0.044053 -0.158722 -0.105681
27 0.033422 0.081974 0.209050
28 -0.061221 -0.158783 -0.105861
29 -0.113366 0.069624 0.091555
30 0.001504 0.087002 -0.149840
31 0.040808 0.053188 0.118785
32 -0.037966 -0.102480 0.312320
33 -0.038677 0.045387 0.094702
34 -0.016653 -0.131639 0.395292
35 0.004050 0.264839 0.098768
36 0.001537 -0.009308 0.200481
37 -0.041254 0.053981 0.155458
38 0.001332 0.301341 -0.071993
39 0.119508 -0.081725 -0.100327
40 -0.049878 -0.004487 -0.102487
41 0.076256 0.074562 -0.165847
42 0.058480 0.016758 -0.092898
43 -0.025170 0.051713 0.006102
44 0.101129 0.172613 0.465744
45 -0.018458 -0.092996 -0.122163
46 0.102758 0.133294 0.014497
47 0.042961 0.011417 -0.003539
48 0.197236 0.327103 0.384351
49 0.003628 0.205430 0.727674
50 -0.009296 -0.177058 0.735246
51 0.002392 -0.174289 -0.262911
52 -0.016239 -0.163275 0.621626
53 0.000883 -0.163360 -0.217900
54 0.026009 -0.177474 0.627422
55 0.022894 0.257383 0.828846
56 0.331530 0.018600 -0.119108
57 -0.030152 0.257206 0.782756
58 -0.381847 0.019561 -0.022078
59 0.001649 0.242488 0.811610
60 0.013455 0.025738 0.277367
61 -0.009606 0.001500 0.075038
62 0.016049 0.000086 -0.409265
63 -0.083751 0.049575 0.113569
64 -0.158392 0.028370 0.078473
65 0.101659 0.039461 0.124805
66 0.140472 0.051551 0.114192
67 -0.001164 -0.307249 -0.414676
68 -0.008371 0.070946 -0.171730
69 0.069260 -0.250004 -0.290352
70 0.011721 0.272368 -0.248565
71 -0.070208 -0.241049 -0.283413
72 0.002617 0.312137 -0.277988
73 0.000474 0.014040 -0.008868
74 -0.006300 -0.011894 0.130667
75 0.020183 0.003859 -0.025003
76 0.042507 -0.003394 0.119332
77 -0.016208 0.004652 -0.031006
78 -0.033422 -0.007455 0.106643
79 0.000052 0.064854 0.045660
80 0.002131 -0.030943 0.021621
81 -0.023365 0.058032 0.108144
82 -0.003917 -0.048483 0.057698
83 0.025463 0.058139 0.114367
84 0.003821 -0.054409 0.072908
85 0.012304 -0.010736 0.073325
86 0.011622 0.085063 0.011520
87 -0.002844 0.011307 0.106594
88 -0.005278 0.092111 0.054910
89 -0.011580 -0.012238 0.079683
90 -0.009195 0.082540 0.009819
91 0.020398 -0.042452 -0.154746
92 0.012617 0.000740 -0.118070
93 0.000881 -0.042792 -0.180809
94 0.003642 -0.003603 -0.122995
95 -0.022253 -0.046366 -0.162940
96 -0.016815 0.006357 -0.116580
97 0.000511 0.031294 0.154514
98 0.001418 0.007469 0.180529
99 -0.003213 0.035387 0.163341
100 -0.003032 0.010677 0.184220
101 0.003266 0.034181 0.163463
102 0.003142 0.010548 0.185588
103 0.001956 -0.012267 0.043005
104 0.001669 -0.025816 0.021979
105 0.002584 -0.011841 0.035930
106 0.002647 -0.026178 0.013040
107 -0.004200 -0.010931 0.036579
108 -0.003129 -0.025365 0.015822
109 -0.003667 -0.171190 -0.165535
110 -0.001816 -0.165816 -0.183818
111 0.003421 -0.170459 -0.165699
112 0.001433 -0.165264 -0.183065
113 -0.000832 -0.167979 -0.168731
114 -0.000564 -0.164350 -0.185237
115 0.002023 0.056399 -0.209566
116 0.001731 0.082023 -0.204726
117 -0.002601 0.056050 -0.208490
118 -0.003315 0.080351 -0.206217
119 0.000268 0.052368 -0.205518
120 -0.000287 0.081965 -0.201517
121 0.000788 0.071031 -0.343573
122 0.000376 0.061657 -0.337600
123 -0.000013 0.071689 -0.337223
124 0.000195 0.062953 -0.333820
125 -0.000881 0.070427 -0.351518
126 -0.000313 0.060341 -0.349012
127 0.000083 -0.029248 -0.204837
128 0.000010 -0.030985 -0.206804
129 0.000033 -0.030032 -0.209711
130 -0.000050 -0.031194 -0.209005
131 -0.000102 -0.028139 -0.196537
132 -0.000028 -0.029383 -0.195200
133 -0.774611 -0.097015 -0.301535
134 -0.361908 -0.024643 0.232681
----------------------------------------
Tot 0.067072 0.930836 -0.864023
----------------------------------------
Max 0.871790
Res 0.188446 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.871790 constrained
Stress-tensor-Voigt (kbar): -17.51 -15.59 -7.35 -0.29 0.48 -0.18
(Free)E + p*V (eV/cell) -118044.0233
Target enthalpy (eV/cell) -118088.6341
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 1.928 0.498 0.034 0.211 0.207 0.166 0.094 0.082 0.124
0.127 0.077 0.096 0.100 0.112
134 1.942 0.511 0.033 0.210 0.207 0.164 0.093 0.082 0.130
0.126 0.077 0.094 0.101 0.114
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.822 -0.025 1.744 1.736 1.739 -0.102 -0.084 -0.090
0.005 0.007 0.004 0.004 0.009
2 6.777 1.865 -0.036 1.675 1.872 1.660 -0.086 -0.138 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.790 1.842 -0.031 1.619 1.927 1.703 -0.066 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.735 1.814 -0.017 1.752 1.734 1.680 -0.090 -0.083 -0.081
0.008 0.006 0.003 0.005 0.005
5 6.792 1.842 -0.031 1.618 1.927 1.706 -0.065 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.745 1.815 -0.018 1.754 1.736 1.690 -0.090 -0.083 -0.085
0.008 0.006 0.003 0.005 0.005
7 6.756 1.851 -0.029 1.631 1.900 1.676 -0.070 -0.145 -0.086
0.006 0.007 0.004 0.006 0.007
8 6.782 1.856 -0.034 1.671 1.889 1.665 -0.086 -0.140 -0.070
0.007 0.006 0.005 0.007 0.006
9 6.770 1.825 -0.027 1.746 1.732 1.742 -0.102 -0.083 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.775 1.865 -0.036 1.676 1.871 1.658 -0.086 -0.137 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.784 1.847 -0.032 1.617 1.912 1.711 -0.068 -0.144 -0.087
0.005 0.006 0.004 0.006 0.007
12 6.735 1.750 0.017 1.758 1.740 1.651 -0.058 -0.081 -0.063
0.003 0.005 0.005 0.005 0.003
25 6.776 1.878 -0.047 1.752 1.721 1.743 -0.108 -0.102 -0.095
0.007 0.007 0.006 0.006 0.006
26 6.791 1.861 -0.041 1.742 1.740 1.756 -0.095 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.777 1.878 -0.047 1.751 1.723 1.743 -0.107 -0.102 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.793 1.861 -0.042 1.742 1.742 1.756 -0.095 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.799 1.864 -0.044 1.775 1.740 1.729 -0.103 -0.105 -0.091
0.006 0.008 0.007 0.007 0.006
30 6.798 1.864 -0.045 1.747 1.727 1.776 -0.099 -0.101 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.796 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.809 1.869 -0.049 1.771 1.772 1.726 -0.110 -0.101 -0.103
0.007 0.007 0.006 0.006 0.008
33 6.796 1.860 -0.041 1.728 1.777 1.741 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.806 1.871 -0.049 1.771 1.766 1.726 -0.110 -0.099 -0.103
0.007 0.007 0.006 0.006 0.008
35 6.796 1.862 -0.042 1.725 1.782 1.735 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.747 1.896 -0.049 1.774 1.685 1.709 -0.099 -0.098 -0.102
0.006 0.006 0.007 0.006 0.007
49 6.819 1.855 -0.042 1.770 1.736 1.776 -0.104 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.811 1.855 -0.041 1.761 1.756 1.756 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.856 -0.046 1.784 1.752 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.766 1.753 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.835 1.856 -0.045 1.783 1.752 1.771 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.754 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.810 1.856 -0.041 1.753 1.752 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
56 6.834 1.859 -0.047 1.780 1.748 1.777 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.753 1.751 1.766 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.829 1.858 -0.046 1.777 1.748 1.773 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.805 1.855 -0.040 1.745 1.761 1.757 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
60 6.830 1.854 -0.042 1.767 1.766 1.770 -0.106 -0.109 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.769 -0.107 -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 -0.105 -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 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
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 6.831 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 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.768 1.745 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.731 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 11.238 0.395 0.247 1.972 1.976 1.975 1.984 1.964 0.008
0.007 0.008 0.004 0.005 0.255 0.237 0.202
14 11.189 0.354 0.241 1.972 1.982 1.975 1.976 1.970 0.006
0.004 0.008 0.007 0.006 0.203 0.236 0.252
15 11.236 0.395 0.244 1.972 1.976 1.975 1.984 1.964 0.008
0.007 0.008 0.004 0.005 0.255 0.235 0.202
16 11.191 0.356 0.240 1.972 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.007 0.006 0.203 0.235 0.252
17 11.156 0.372 0.222 1.975 1.977 1.974 1.985 1.966 0.009
0.008 0.007 0.003 0.007 0.233 0.222 0.196
18 11.244 0.392 0.272 1.975 1.978 1.974 1.972 1.956 0.006
0.004 0.009 0.010 0.004 0.186 0.241 0.264
19 11.199 0.364 0.222 1.972 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.232 0.238
20 11.220 0.249 0.339 1.978 1.976 1.974 1.974 1.980 0.005
0.007 0.006 0.006 0.006 0.244 0.238 0.238
21 11.198 0.363 0.222 1.972 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.233 0.238
22 11.227 0.256 0.340 1.978 1.976 1.973 1.974 1.980 0.005
0.008 0.007 0.006 0.006 0.245 0.239 0.236
23 11.186 0.360 0.224 1.972 1.981 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.231
24 11.234 0.407 0.224 1.976 1.985 1.975 1.977 1.971 0.008
0.005 0.008 0.005 0.008 0.229 0.221 0.237
37 11.227 0.430 0.193 1.978 1.979 1.972 1.976 1.978 0.004
0.006 0.008 0.007 0.005 0.220 0.233 0.237
38 11.217 0.393 0.209 1.978 1.979 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.240 0.229 0.231
39 11.197 0.313 0.268 1.979 1.979 1.970 1.977 1.975 0.004
0.004 0.006 0.006 0.005 0.229 0.242 0.239
40 11.208 0.399 0.204 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.228 0.227
41 11.196 0.315 0.267 1.979 1.979 1.971 1.976 1.975 0.004
0.004 0.006 0.006 0.006 0.229 0.241 0.239
42 11.210 0.399 0.205 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.227
43 11.222 0.431 0.192 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.212 0.225 0.243
44 11.219 0.339 0.258 1.978 1.976 1.970 1.980 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.243 0.230
45 11.221 0.404 0.205 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.242
46 11.184 0.381 0.206 1.974 1.980 1.974 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.225 0.232 0.226
47 11.221 0.430 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.212 0.225 0.243
48 11.221 0.341 0.256 1.978 1.976 1.971 1.979 1.977 0.005
0.006 0.007 0.006 0.004 0.242 0.244 0.230
61 11.172 0.336 0.233 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 11.176 0.321 0.245 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.237 0.231
63 11.170 0.335 0.233 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 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.229
65 11.171 0.336 0.232 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 11.147 0.313 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.222 0.230
67 11.183 0.338 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 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 0.230 0.231 0.231
69 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 0.232 0.225
70 11.181 0.344 0.231 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.233 0.233
71 11.173 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 0.225
72 11.181 0.343 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.233
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 11.171 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
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.197 1.975 1.979 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 0.222
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 = 1128.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0416
* Maximum dynamic memory allocated = 398 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.47620686 0.45115889 0.37975495 2 1 O
0.48352017 0.91859556 0.38217717 2 2 O
0.98510682 0.16543238 0.37888419 2 3 O
1.01660948 0.66298480 0.38296528 2 4 O
0.64977170 0.16547235 0.37892778 2 5 O
0.62014571 0.66324901 0.38305033 2 6 O
0.81721349 0.43308419 0.38265602 2 7 O
0.81740547 0.90902173 0.38185802 2 8 O
0.15798448 0.44893380 0.38009334 2 9 O
0.15245758 0.91868926 0.38216255 2 10 O
0.31791264 0.17976837 0.37940518 2 11 O
0.31770923 0.63336192 0.41110755 2 12 O
0.66656971 0.32654223 0.37124810 3 13 Zn
0.64789739 0.84552730 0.36916668 3 14 Zn
0.96791813 0.32580019 0.37126585 3 15 Zn
0.98702263 0.84619506 0.36909752 3 16 Zn
0.31726977 0.33930019 0.37009052 3 17 Zn
0.31761980 0.86360656 0.36662905 3 18 Zn
0.47955078 0.08829141 0.36908108 3 19 Zn
0.59745406 0.52700663 0.34894182 3 20 Zn
0.15654476 0.08817419 0.36900576 3 21 Zn
0.03866718 0.52713879 0.34891812 3 22 Zn
0.81733716 0.07757139 0.37022101 3 23 Zn
0.81878974 0.60404233 0.37786776 3 24 Zn
0.64804372 0.35040283 0.32690954 2 25 O
0.65180885 0.83573102 0.32554830 2 26 O
0.98618034 0.34969335 0.32704557 2 27 O
0.98317674 0.83564175 0.32553679 2 28 O
0.31637964 0.33590746 0.32631687 2 29 O
0.31772448 0.82758974 0.32521576 2 30 O
0.48388724 0.08372732 0.32365808 2 31 O
0.49269350 0.58402817 0.31755027 2 32 O
0.15159662 0.08329025 0.32368666 2 33 O
0.14137863 0.58479770 0.31722810 2 34 O
0.81751399 0.08875025 0.32392962 2 35 O
0.81527426 0.58686767 0.32989617 2 36 O
0.81736027 0.42061000 0.30945800 3 37 Zn
0.81754455 0.92322153 0.31074492 3 38 Zn
0.15895102 0.40559293 0.30758372 3 39 Zn
0.15149020 0.91536837 0.31017102 3 40 Zn
0.47412631 0.40481281 0.30762324 3 41 Zn
0.48376377 0.91602232 0.31020995 3 42 Zn
0.65051719 0.16504728 0.30977592 3 43 Zn
0.65987297 0.68027699 0.30703203 3 44 Zn
0.31758865 0.16732067 0.31036359 3 45 Zn
0.31726059 0.66821729 0.30871762 3 46 Zn
0.98492403 0.16491300 0.30991166 3 47 Zn
0.97183297 0.67962762 0.30754438 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
0.16248194 0.58932284 0.39625280 1 133 Al
0.47162314 0.59083569 0.39623051 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.6093 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.9177 -118088.7860 -118088.7860 0.0399 -4.1556
Dipole moment in unit cell = 0.0000 -0.0000 -4.6018 D
Electric field for dipole correction = -0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 2 -118089.0366 -118088.7978 -118088.7978 0.0434 -4.2518
Dipole moment in unit cell = 0.0000 -0.0000 -5.0429 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 3 -118088.8960 -118088.8239 -118088.8240 0.0186 -4.2058
Dipole moment in unit cell = 0.0000 -0.0000 -5.3232 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 4 -118088.8810 -118088.8312 -118088.8312 0.0107 -4.1802
Dipole moment in unit cell = 0.0000 -0.0000 -5.7117 D
Electric field for dipole correction = -0.000000 0.000000 0.001579 Ry/Bohr/e
siesta: 5 -118088.8726 -118088.8360 -118088.8360 0.0073 -4.1465
Dipole moment in unit cell = 0.0000 -0.0000 -5.4856 D
Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 6 -118088.8684 -118088.8467 -118088.8467 0.0028 -4.1810
Dipole moment in unit cell = 0.0000 -0.0000 -5.4408 D
Electric field for dipole correction = -0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 7 -118088.8683 -118088.8496 -118088.8496 0.0030 -4.1892
Dipole moment in unit cell = 0.0000 -0.0000 -5.4906 D
Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e
siesta: 8 -118088.8672 -118088.8556 -118088.8556 0.0019 -4.1762
Dipole moment in unit cell = 0.0000 -0.0000 -5.5030 D
Electric field for dipole correction = -0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 9 -118088.8671 -118088.8561 -118088.8561 0.0018 -4.1737
Dipole moment in unit cell = 0.0000 -0.0000 -5.4735 D
Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 10 -118088.8673 -118088.8614 -118088.8614 0.0006 -4.1743
Dipole moment in unit cell = 0.0000 -0.0000 -5.4742 D
Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 11 -118088.8672 -118088.8621 -118088.8621 0.0005 -4.1744
Dipole moment in unit cell = 0.0000 -0.0000 -5.4742 D
Electric field for dipole correction = -0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 12 -118088.8672 -118088.8644 -118088.8644 0.0002 -4.1751
Dipole moment in unit cell = 0.0000 -0.0000 -5.4776 D
Electric field for dipole correction = -0.000000 0.000000 0.001514 Ry/Bohr/e
siesta: E_KS(eV) = -118088.8659
siesta: Atomic forces (eV/Ang):
1 0.491331 -0.074889 0.036174
2 -0.105049 0.121032 -0.213061
3 -0.091506 -0.229625 0.022176
4 -0.199458 -0.255504 -0.049924
5 0.214929 -0.032151 0.027222
6 0.047623 -0.342246 0.025117
7 0.051510 0.036509 -0.223323
8 0.029206 -0.072377 -0.067880
9 -0.593616 0.118242 -0.024337
10 -0.079540 0.097717 -0.205214
11 -0.003244 -0.620947 0.133311
12 -0.268893 0.183995 -0.289992
13 -0.062783 0.036809 0.345913
14 -0.087940 0.123359 -0.016911
15 -0.058743 0.187071 0.351092
16 0.164992 0.138661 0.028070
17 0.092457 0.357143 -0.446053
18 0.080185 0.174454 -0.019583
19 0.062354 -0.299710 0.255133
20 0.372036 -0.038272 -0.034499
21 -0.119625 -0.219875 0.262198
22 -0.339259 -0.129757 -0.026471
23 0.039753 0.083423 -0.046340
24 -0.211903 0.425358 0.309366
25 0.078330 -0.050821 0.083368
26 0.063759 -0.057269 -0.093283
27 -0.061640 0.048303 0.071861
28 -0.054864 -0.030410 -0.041430
29 0.017731 -0.160158 0.049259
30 -0.001043 0.298382 -0.002335
31 0.048226 0.111309 0.077327
32 -0.049650 -0.115763 0.056683
33 -0.057803 0.083586 0.070980
34 -0.031858 -0.176041 0.213443
35 0.004184 0.230181 0.167373
36 0.095688 -0.036236 0.104958
37 0.007648 -0.004457 -0.062471
38 0.003765 -0.371063 -0.033067
39 -0.005615 0.016894 -0.160697
40 -0.022517 -0.019022 -0.151048
41 0.193537 0.095433 -0.166419
42 0.036652 0.016815 -0.129494
43 -0.111808 0.119629 -0.060988
44 0.048242 0.255439 0.060523
45 -0.000042 -0.015721 -0.116125
46 0.086336 0.067457 -0.037208
47 0.110241 0.088748 -0.051095
48 0.203141 0.337612 -0.289777
49 0.000384 0.163197 0.874818
50 -0.006731 -0.097569 0.720350
51 -0.001260 -0.159212 -0.178269
52 -0.023645 -0.114032 0.611562
53 -0.001762 -0.158587 -0.152749
54 0.029770 -0.124761 0.614751
55 0.015957 0.260213 0.898045
56 0.317016 0.017730 0.260578
57 -0.020836 0.257323 0.851730
58 -0.360693 0.012212 0.327588
59 -0.000072 0.231424 0.812090
60 0.007335 -0.020969 0.446404
61 -0.011188 -0.002886 0.044154
62 0.014623 0.058836 -0.344254
63 -0.069250 0.021461 0.088551
64 -0.141649 0.093181 0.083423
65 0.088656 0.014435 0.096610
66 0.129008 0.111648 0.110131
67 -0.002536 -0.292445 -0.427970
68 -0.004235 0.030679 -0.136161
69 0.053390 -0.232002 -0.287493
70 0.013926 0.210579 -0.214345
71 -0.052939 -0.226296 -0.286283
72 -0.005757 0.247020 -0.239295
73 0.000917 0.020749 -0.000424
74 -0.005230 -0.020886 0.111071
75 0.018184 0.012510 -0.016029
76 0.040410 -0.014499 0.102208
77 -0.014576 0.012585 -0.020633
78 -0.031596 -0.018078 0.088790
79 -0.000074 0.055695 0.063166
80 0.001500 -0.022640 0.016788
81 -0.020065 0.050729 0.117284
82 -0.005594 -0.038443 0.053172
83 0.022003 0.051216 0.123021
84 0.005986 -0.044134 0.066321
85 0.011205 -0.010123 0.067483
86 0.010738 0.080418 0.023087
87 -0.002343 0.009517 0.097097
88 -0.005354 0.088099 0.064410
89 -0.010988 -0.011732 0.074309
90 -0.008301 0.078603 0.022486
91 0.018012 -0.029314 -0.157048
92 0.012535 -0.007902 -0.117989
93 0.000742 -0.030195 -0.180387
94 0.003010 -0.011768 -0.123752
95 -0.019709 -0.033430 -0.165393
96 -0.016097 -0.002052 -0.115716
97 0.000388 0.031831 0.158231
98 0.001426 0.008016 0.176770
99 -0.002887 0.035494 0.166363
100 -0.002734 0.011347 0.180255
101 0.003088 0.034305 0.166327
102 0.002921 0.011049 0.181536
103 0.001971 -0.015431 0.042902
104 0.001750 -0.023149 0.021570
105 0.002143 -0.015053 0.036478
106 0.002455 -0.023515 0.012953
107 -0.003776 -0.014209 0.037187
108 -0.003042 -0.022660 0.015988
109 -0.003298 -0.172846 -0.167076
110 -0.001658 -0.163837 -0.181714
111 0.003126 -0.172047 -0.167349
112 0.001315 -0.163291 -0.180930
113 -0.000906 -0.169655 -0.170203
114 -0.000594 -0.162577 -0.182977
115 0.001764 0.057996 -0.210146
116 0.001494 0.080010 -0.204205
117 -0.002365 0.057598 -0.209008
118 -0.003165 0.078370 -0.205587
119 0.000288 0.054058 -0.206606
120 -0.000204 0.079950 -0.201047
121 0.000686 0.070567 -0.343130
122 0.000315 0.062150 -0.338287
123 -0.000008 0.071221 -0.336840
124 0.000206 0.063451 -0.334524
125 -0.000796 0.069939 -0.351065
126 -0.000280 0.060871 -0.349661
127 0.000071 -0.029372 -0.204696
128 0.000008 -0.030824 -0.206827
129 0.000036 -0.030161 -0.209582
130 -0.000052 -0.031047 -0.209023
131 -0.000095 -0.028262 -0.196398
132 -0.000024 -0.029216 -0.195222
133 0.205331 -0.029232 0.002319
134 0.290965 -0.042499 -0.229180
----------------------------------------
Tot 0.494147 0.536687 -0.132597
----------------------------------------
Max 0.898045
Res 0.179119 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.620947 constrained
Stress-tensor-Voigt (kbar): -17.42 -16.11 -6.85 0.12 0.59 0.00
(Free)E + p*V (eV/cell) -118044.3428
Target enthalpy (eV/cell) -118088.8659
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 1.928 0.499 0.033 0.210 0.209 0.164 0.093 0.080 0.128
0.128 0.078 0.092 0.101 0.113
134 1.927 0.498 0.033 0.211 0.209 0.163 0.093 0.079 0.128
0.128 0.077 0.092 0.102 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.820 -0.024 1.750 1.742 1.734 -0.103 -0.086 -0.090
0.005 0.007 0.004 0.004 0.008
2 6.772 1.866 -0.036 1.678 1.864 1.658 -0.086 -0.136 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.792 1.841 -0.031 1.620 1.927 1.704 -0.065 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.750 1.814 -0.019 1.761 1.745 1.685 -0.093 -0.086 -0.083
0.008 0.006 0.003 0.005 0.005
5 6.793 1.841 -0.031 1.620 1.927 1.704 -0.066 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.745 1.812 -0.017 1.759 1.746 1.678 -0.092 -0.086 -0.082
0.008 0.006 0.003 0.005 0.005
7 6.761 1.850 -0.030 1.636 1.907 1.674 -0.073 -0.145 -0.087
0.006 0.007 0.003 0.006 0.007
8 6.784 1.858 -0.035 1.673 1.889 1.666 -0.086 -0.140 -0.070
0.007 0.006 0.005 0.007 0.006
9 6.769 1.821 -0.024 1.748 1.739 1.735 -0.102 -0.085 -0.089
0.005 0.007 0.004 0.004 0.009
10 6.772 1.867 -0.036 1.679 1.864 1.657 -0.086 -0.136 -0.067
0.007 0.006 0.005 0.007 0.006
11 6.797 1.845 -0.033 1.626 1.915 1.715 -0.067 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
12 6.736 1.744 0.018 1.764 1.743 1.649 -0.058 -0.081 -0.064
0.003 0.004 0.005 0.005 0.003
25 6.780 1.881 -0.049 1.752 1.724 1.746 -0.109 -0.103 -0.097
0.007 0.007 0.007 0.006 0.006
26 6.793 1.861 -0.041 1.738 1.743 1.759 -0.094 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.779 1.881 -0.049 1.748 1.725 1.748 -0.108 -0.103 -0.097
0.007 0.007 0.007 0.006 0.006
28 6.794 1.861 -0.042 1.737 1.745 1.760 -0.094 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.803 1.864 -0.045 1.778 1.741 1.731 -0.104 -0.106 -0.091
0.006 0.008 0.007 0.007 0.006
30 6.802 1.863 -0.045 1.747 1.733 1.776 -0.099 -0.102 -0.105
0.006 0.007 0.006 0.008 0.006
31 6.794 1.860 -0.041 1.728 1.776 1.739 -0.096 -0.110 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.813 1.867 -0.049 1.771 1.789 1.719 -0.110 -0.104 -0.103
0.007 0.006 0.006 0.006 0.008
33 6.794 1.860 -0.041 1.729 1.776 1.739 -0.096 -0.109 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.810 1.868 -0.049 1.771 1.785 1.717 -0.110 -0.103 -0.102
0.007 0.006 0.006 0.006 0.008
35 6.799 1.863 -0.043 1.727 1.784 1.733 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.757 1.900 -0.053 1.776 1.700 1.706 -0.101 -0.101 -0.104
0.007 0.006 0.007 0.006 0.007
49 6.816 1.855 -0.042 1.770 1.733 1.774 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.835 1.856 -0.045 1.785 1.750 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.766 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.834 1.856 -0.045 1.784 1.750 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.809 1.856 -0.041 1.753 1.750 1.765 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
56 6.827 1.858 -0.045 1.775 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.808 1.856 -0.041 1.753 1.749 1.766 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
58 6.823 1.858 -0.044 1.772 1.748 1.770 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.807 1.855 -0.040 1.747 1.760 1.759 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.825 1.854 -0.041 1.764 1.766 1.766 -0.105 -0.109 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 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 1.761 1.770 -0.108 -0.105 -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 -0.105
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 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 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 1.768 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 -0.042 1.765 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.769 1.745 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 1.747 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 1.745 1.770 -0.105 -0.101 -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 1.760 -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 11.235 0.395 0.246 1.972 1.976 1.975 1.985 1.964 0.008
0.007 0.008 0.004 0.005 0.255 0.234 0.203
14 11.192 0.357 0.239 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.203 0.235 0.252
15 11.233 0.391 0.247 1.972 1.976 1.975 1.985 1.963 0.008
0.007 0.008 0.003 0.005 0.254 0.234 0.203
16 11.194 0.361 0.238 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.201 0.235 0.252
17 11.146 0.353 0.230 1.976 1.976 1.974 1.985 1.965 0.009
0.008 0.007 0.003 0.007 0.233 0.224 0.198
18 11.248 0.394 0.273 1.976 1.978 1.975 1.971 1.957 0.005
0.003 0.009 0.010 0.004 0.186 0.241 0.264
19 11.196 0.359 0.225 1.972 1.980 1.975 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
20 11.204 0.220 0.345 1.978 1.977 1.977 1.974 1.980 0.005
0.007 0.006 0.006 0.006 0.246 0.238 0.240
21 11.197 0.360 0.224 1.972 1.980 1.975 1.981 1.974 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
22 11.214 0.226 0.347 1.978 1.976 1.977 1.974 1.980 0.005
0.007 0.006 0.006 0.006 0.247 0.239 0.240
23 11.186 0.363 0.223 1.973 1.981 1.974 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.226 0.231
24 11.222 0.400 0.225 1.975 1.986 1.974 1.977 1.971 0.008
0.004 0.007 0.005 0.009 0.230 0.215 0.236
37 11.231 0.434 0.193 1.979 1.979 1.973 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.219 0.233 0.237
38 11.214 0.393 0.209 1.978 1.979 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.239 0.229 0.230
39 11.198 0.316 0.267 1.979 1.979 1.971 1.977 1.976 0.004
0.004 0.006 0.006 0.005 0.230 0.241 0.238
40 11.208 0.396 0.206 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.228
41 11.198 0.319 0.264 1.979 1.979 1.971 1.976 1.976 0.004
0.004 0.006 0.006 0.005 0.230 0.240 0.238
42 11.209 0.396 0.206 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.005 0.235 0.228 0.228
43 11.224 0.434 0.192 1.975 1.981 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.210 0.225 0.243
44 11.222 0.351 0.250 1.978 1.976 1.971 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.242 0.242 0.227
45 11.222 0.406 0.204 1.975 1.980 1.977 1.979 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.226 0.242
46 11.181 0.376 0.208 1.974 1.980 1.974 1.982 1.974 0.007
0.005 0.007 0.005 0.006 0.225 0.233 0.225
47 11.222 0.432 0.193 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.210 0.226 0.243
48 11.225 0.353 0.249 1.978 1.976 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.244 0.227
61 11.173 0.336 0.233 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.177 0.325 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.236 0.232
63 11.171 0.335 0.233 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 11.151 0.316 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.231
65 11.172 0.336 0.232 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
66 11.151 0.317 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.231
67 11.182 0.337 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.230 0.231
69 11.174 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 0.225
70 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 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 0.232 0.232 0.225
72 11.180 0.344 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.233 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 11.171 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
88 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 0.231
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 0.230 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.222
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 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 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 = 1128.000
* Maximum dynamic memory allocated = 399 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.47754342 0.45008921 0.37983049 2 1 O
0.48356437 0.91942234 0.38233081 2 2 O
0.98553556 0.16518015 0.37921716 2 3 O
1.01480465 0.66115622 0.38277892 2 4 O
0.64876821 0.16456235 0.37923784 2 5 O
0.62327052 0.66124840 0.38271504 2 6 O
0.81730405 0.43356261 0.38199114 2 7 O
0.81765297 0.90833792 0.38200589 2 8 O
0.15814468 0.44697101 0.38035656 2 9 O
0.15320668 0.91963561 0.38230521 2 10 O
0.31827141 0.18264019 0.37922349 2 11 O
0.32024299 0.63106906 0.41030753 2 12 O
0.66553625 0.32656439 0.37198963 3 13 Zn
0.64793428 0.84618607 0.36898154 3 14 Zn
0.96846411 0.32401458 0.37193867 3 15 Zn
0.98657972 0.84685631 0.36893378 3 16 Zn
0.31614930 0.33853546 0.36932034 3 17 Zn
0.31720681 0.86720581 0.36592553 3 18 Zn
0.47782499 0.09024908 0.36957558 3 19 Zn
0.60472907 0.52225000 0.34863011 3 20 Zn
0.15871562 0.08985179 0.36945537 3 21 Zn
0.02841109 0.52271286 0.34857381 3 22 Zn
0.81717936 0.07684226 0.37059472 3 23 Zn
0.81940855 0.60734547 0.37904565 3 24 Zn
0.64636258 0.35271551 0.32755233 2 25 O
0.65274311 0.83708898 0.32542247 2 26 O
0.98735400 0.35192137 0.32769584 2 27 O
0.98203848 0.83700348 0.32538522 2 28 O
0.31550232 0.33612349 0.32611449 2 29 O
0.31773165 0.82737199 0.32462704 2 30 O
0.48383123 0.08390224 0.32395914 2 31 O
0.49208563 0.58475084 0.31889026 2 32 O
0.15162526 0.08331107 0.32397641 2 33 O
0.14229993 0.58565312 0.31872091 2 34 O
0.81757541 0.09154667 0.32409695 2 35 O
0.81480885 0.58683084 0.33039990 2 36 O
0.81689718 0.42051634 0.30979441 3 37 Zn
0.81741974 0.92759156 0.31051851 3 38 Zn
0.16056401 0.40693040 0.30764557 3 39 Zn
0.15116393 0.91596275 0.31012375 3 40 Zn
0.47284698 0.40583524 0.30763860 3 41 Zn
0.48416393 0.91688880 0.31018100 3 42 Zn
0.65019856 0.16526022 0.30994279 3 43 Zn
0.65970194 0.67986934 0.30791979 3 44 Zn
0.31747076 0.16547196 0.31006329 3 45 Zn
0.31758913 0.66697000 0.30932080 3 46 Zn
0.98533207 0.16500928 0.31005517 3 47 Zn
0.97402860 0.67963289 0.30844593 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
0.15971413 0.58802786 0.39568914 1 133 Al
0.47187674 0.58950521 0.39601410 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.2767 D
Electric field for dipole correction = -0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.8620 -118088.7992 -118088.7992 0.0404 -4.1970
Dipole moment in unit cell = 0.0000 -0.0000 -6.2149 D
Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e
siesta: 2 -118088.9504 -118088.7190 -118088.7190 0.0324 -4.0524
Dipole moment in unit cell = 0.0000 -0.0000 -5.8522 D
Electric field for dipole correction = -0.000000 0.000000 0.001618 Ry/Bohr/e
siesta: 3 -118088.8298 -118088.7804 -118088.7804 0.0202 -4.1093
Dipole moment in unit cell = 0.0000 -0.0000 -5.6001 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 4 -118088.8116 -118088.7789 -118088.7789 0.0088 -4.1602
Dipole moment in unit cell = 0.0000 -0.0000 -5.4153 D
Electric field for dipole correction = -0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 5 -118088.8108 -118088.7788 -118088.7788 0.0064 -4.1961
Dipole moment in unit cell = 0.0000 -0.0000 -5.6037 D
Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e
siesta: 6 -118088.8030 -118088.7845 -118088.7845 0.0031 -4.1714
Dipole moment in unit cell = 0.0000 -0.0000 -5.6108 D
Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e
siesta: 7 -118088.8029 -118088.7852 -118088.7852 0.0030 -4.1706
Dipole moment in unit cell = 0.0000 -0.0000 -5.5421 D
Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e
siesta: 8 -118088.8031 -118088.7923 -118088.7923 0.0015 -4.1730
Dipole moment in unit cell = 0.0000 -0.0000 -5.5397 D
Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e
siesta: 9 -118088.8031 -118088.7934 -118088.7934 0.0013 -4.1728
Dipole moment in unit cell = 0.0000 -0.0000 -5.5549 D
Electric field for dipole correction = -0.000000 0.000000 0.001535 Ry/Bohr/e
siesta: 10 -118088.8029 -118088.7973 -118088.7973 0.0006 -4.1696
Dipole moment in unit cell = 0.0000 -0.0000 -5.5479 D
Electric field for dipole correction = -0.000000 0.000000 0.001533 Ry/Bohr/e
siesta: 11 -118088.8029 -118088.8000 -118088.8000 0.0002 -4.1713
Dipole moment in unit cell = 0.0000 -0.0000 -5.5485 D
Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: E_KS(eV) = -118088.8001
siesta: Atomic forces (eV/Ang):
1 0.542247 -0.325320 -0.133270
2 -0.168308 0.093451 -0.354274
3 -0.123060 -0.647987 0.091106
4 -0.189369 0.102019 -0.042688
5 0.460134 0.082133 0.046417
6 -0.343526 -0.181693 0.179897
7 0.162331 0.192609 -0.148512
8 -0.034247 -0.058338 -0.027584
9 -0.834113 0.094380 -0.212094
10 -0.297365 0.048506 -0.290054
11 -0.059933 -1.214989 0.400218
12 -1.544607 0.390889 -0.216741
13 -0.247594 -0.157579 0.324986
14 -0.212396 0.015451 0.014740
15 -0.021567 0.364350 0.258418
16 0.433521 0.104512 0.020879
17 0.270041 1.320111 -0.246327
18 0.306614 -0.259965 -0.057239
19 0.074385 -0.711276 0.128121
20 0.161546 0.308903 0.420990
21 -0.227007 -0.524432 0.217747
22 -0.145030 -0.041538 0.311038
23 0.047872 0.242486 0.053204
24 -0.415076 -0.227836 0.251408
25 0.147547 -0.118450 -0.045932
26 0.092637 0.021356 -0.088317
27 -0.156329 0.015657 -0.088982
28 -0.063473 0.079655 0.011439
29 0.173486 -0.399570 0.007744
30 -0.003727 0.521680 0.127851
31 0.055414 0.175470 0.014336
32 0.012593 -0.123985 -0.171811
33 -0.076221 0.127624 0.031266
34 -0.105171 -0.254016 0.049232
35 0.003318 0.225287 0.250739
36 0.188837 -0.048004 -0.060679
37 0.071429 -0.085100 -0.307094
38 0.001098 -0.353840 -0.056130
39 -0.267249 0.279842 -0.237269
40 0.000890 -0.029434 -0.204892
41 0.338190 0.209607 -0.151128
42 0.005113 0.040765 -0.168929
43 -0.212440 0.183326 -0.102521
44 -0.040763 0.346908 -0.505368
45 0.022043 -0.077163 -0.190710
46 0.063976 -0.094968 -0.298888
47 0.189427 0.157440 -0.088150
48 0.036642 0.351094 -0.559827
49 -0.003668 0.119123 1.028844
50 -0.004238 -0.014133 0.705113
51 -0.005636 -0.147902 -0.088203
52 -0.031491 -0.060384 0.600071
53 -0.003614 -0.157788 -0.082368
54 0.033874 -0.067566 0.600969
55 0.008484 0.263902 0.970199
56 0.300170 0.010720 0.564909
57 -0.010907 0.257873 0.924027
58 -0.333680 0.003022 0.615786
59 -0.001748 0.220124 0.810447
60 0.002160 -0.068864 0.587853
61 -0.012634 -0.006762 0.007232
62 0.012999 0.120661 -0.280171
63 -0.053008 -0.009928 0.060427
64 -0.123249 0.164227 0.090687
65 0.073642 -0.013840 0.064839
66 0.117789 0.175451 0.104041
67 -0.004627 -0.275789 -0.442462
68 0.000058 -0.012216 -0.098861
69 0.038973 -0.212899 -0.284909
70 0.016371 0.147624 -0.180572
71 -0.035657 -0.210923 -0.290519
72 -0.014139 0.177952 -0.196522
73 0.001316 0.028318 0.008748
74 -0.004186 -0.031279 0.090518
75 0.016045 0.021930 -0.006252
76 0.038292 -0.026990 0.083825
77 -0.012819 0.021331 -0.009463
78 -0.029756 -0.029986 0.069533
79 -0.000102 0.045924 0.082162
80 0.000866 -0.013454 0.011161
81 -0.016868 0.043029 0.127749
82 -0.007358 -0.027489 0.047799
83 0.018604 0.043935 0.133164
84 0.008145 -0.032943 0.058966
85 0.010084 -0.009632 0.061072
86 0.010033 0.075626 0.035564
87 -0.001858 0.007557 0.086801
88 -0.005486 0.083889 0.074868
89 -0.010359 -0.011396 0.068324
90 -0.007541 0.074546 0.036093
91 0.015537 -0.014915 -0.159773
92 0.012475 -0.017406 -0.117866
93 0.000644 -0.016573 -0.180526
94 0.002394 -0.020777 -0.124454
95 -0.017125 -0.019276 -0.168368
96 -0.015410 -0.011339 -0.114800
97 0.000285 0.032413 0.162413
98 0.001422 0.008615 0.172750
99 -0.002620 0.035637 0.169840
100 -0.002524 0.012045 0.176055
101 0.002945 0.034480 0.169611
102 0.002709 0.011572 0.177236
103 0.002006 -0.018908 0.042972
104 0.001860 -0.020287 0.021230
105 0.001692 -0.018601 0.037176
106 0.002249 -0.020562 0.012926
107 -0.003323 -0.017774 0.037866
108 -0.002968 -0.019684 0.016191
109 -0.002932 -0.174711 -0.168865
110 -0.001533 -0.161681 -0.179486
111 0.002828 -0.173842 -0.169245
112 0.001226 -0.161145 -0.178661
113 -0.000981 -0.171531 -0.171908
114 -0.000619 -0.160626 -0.180627
115 0.001533 0.059768 -0.210852
116 0.001272 0.077896 -0.203684
117 -0.002141 0.059318 -0.209662
118 -0.003020 0.076278 -0.204963
119 0.000303 0.055937 -0.207835
120 -0.000130 0.077797 -0.200571
121 0.000616 0.070094 -0.342340
122 0.000269 0.062739 -0.338778
123 0.000007 0.070734 -0.336165
124 0.000211 0.064022 -0.335035
125 -0.000739 0.069451 -0.350283
126 -0.000255 0.061456 -0.350137
127 0.000061 -0.029561 -0.204850
128 0.000010 -0.030696 -0.207164
129 0.000040 -0.030352 -0.209742
130 -0.000055 -0.030931 -0.209358
131 -0.000087 -0.028450 -0.196554
132 -0.000022 -0.029083 -0.195556
133 1.165179 -0.027584 0.254471
134 1.079681 -0.112167 -0.744301
----------------------------------------
Tot 0.289002 0.226417 -0.713817
----------------------------------------
Max 1.544607
Res 0.255009 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.544607 constrained
Stress-tensor-Voigt (kbar): -17.52 -16.97 -6.46 0.58 0.71 0.17
(Free)E + p*V (eV/cell) -118043.6353
Target enthalpy (eV/cell) -118088.8001
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 1.926 0.499 0.033 0.209 0.212 0.161 0.092 0.077 0.132
0.129 0.080 0.086 0.101 0.114
134 1.911 0.483 0.034 0.212 0.211 0.163 0.091 0.076 0.124
0.131 0.078 0.091 0.103 0.112
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.773 1.818 -0.022 1.756 1.747 1.729 -0.104 -0.088 -0.089
0.005 0.007 0.004 0.004 0.008
2 6.767 1.869 -0.036 1.681 1.855 1.656 -0.086 -0.135 -0.067
0.007 0.006 0.005 0.007 0.005
3 6.795 1.840 -0.030 1.622 1.926 1.705 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.766 1.816 -0.021 1.770 1.755 1.689 -0.096 -0.088 -0.085
0.008 0.006 0.003 0.005 0.005
5 6.793 1.841 -0.030 1.623 1.927 1.702 -0.067 -0.146 -0.085
0.006 0.006 0.003 0.006 0.007
6 6.745 1.810 -0.017 1.766 1.755 1.666 -0.094 -0.088 -0.078
0.007 0.005 0.003 0.005 0.004
7 6.766 1.852 -0.032 1.642 1.912 1.671 -0.076 -0.146 -0.087
0.006 0.007 0.003 0.006 0.007
8 6.787 1.859 -0.036 1.675 1.888 1.668 -0.087 -0.140 -0.070
0.007 0.006 0.005 0.007 0.006
9 6.768 1.816 -0.021 1.749 1.745 1.728 -0.101 -0.087 -0.087
0.005 0.007 0.003 0.004 0.008
10 6.768 1.869 -0.037 1.681 1.855 1.657 -0.086 -0.135 -0.067
0.007 0.006 0.005 0.007 0.005
11 6.811 1.842 -0.034 1.635 1.918 1.719 -0.067 -0.145 -0.089
0.006 0.007 0.004 0.006 0.008
12 6.739 1.740 0.019 1.770 1.746 1.649 -0.059 -0.081 -0.066
0.003 0.004 0.005 0.005 0.003
25 6.786 1.885 -0.052 1.753 1.729 1.751 -0.110 -0.105 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.794 1.860 -0.041 1.734 1.746 1.762 -0.093 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.783 1.885 -0.051 1.747 1.728 1.754 -0.109 -0.105 -0.099
0.007 0.007 0.007 0.006 0.006
28 6.795 1.860 -0.042 1.732 1.748 1.765 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.809 1.864 -0.045 1.781 1.743 1.734 -0.106 -0.106 -0.091
0.006 0.008 0.007 0.008 0.006
30 6.805 1.863 -0.045 1.747 1.740 1.775 -0.099 -0.103 -0.105
0.007 0.007 0.005 0.008 0.006
31 6.792 1.861 -0.041 1.728 1.774 1.736 -0.095 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.815 1.865 -0.048 1.770 1.805 1.710 -0.110 -0.108 -0.101
0.007 0.006 0.006 0.006 0.008
33 6.793 1.860 -0.041 1.729 1.774 1.737 -0.096 -0.109 -0.094
0.006 0.007 0.005 0.007 0.006
34 6.812 1.866 -0.048 1.770 1.802 1.706 -0.110 -0.108 -0.100
0.007 0.006 0.006 0.006 0.008
35 6.802 1.864 -0.044 1.728 1.786 1.731 -0.094 -0.112 -0.092
0.007 0.007 0.006 0.008 0.006
36 6.768 1.903 -0.056 1.779 1.717 1.706 -0.104 -0.105 -0.107
0.007 0.006 0.008 0.006 0.008
49 6.813 1.856 -0.042 1.771 1.730 1.772 -0.104 -0.099 -0.104
0.007 0.007 0.006 0.007 0.007
50 6.814 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.785 1.748 1.772 -0.109 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.766 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.834 1.856 -0.045 1.785 1.748 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.766 1.754 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.820 1.857 -0.044 1.769 1.748 1.768 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.807 1.856 -0.041 1.754 1.747 1.765 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
58 6.816 1.857 -0.043 1.767 1.747 1.766 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.808 1.855 -0.041 1.750 1.758 1.760 -0.100 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.820 1.854 -0.041 1.760 1.765 1.762 -0.103 -0.109 -0.103
0.007 0.007 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.769 1.745 1.771 -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 1.745 1.770 -0.105 -0.101 -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 1.760 -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 11.234 0.396 0.244 1.972 1.976 1.975 1.986 1.964 0.008
0.007 0.007 0.003 0.005 0.255 0.231 0.204
14 11.194 0.362 0.237 1.973 1.982 1.975 1.976 1.971 0.006
0.003 0.008 0.007 0.006 0.202 0.234 0.251
15 11.230 0.389 0.250 1.972 1.976 1.975 1.986 1.962 0.008
0.007 0.007 0.003 0.005 0.254 0.232 0.204
16 11.197 0.365 0.237 1.973 1.982 1.976 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.199 0.235 0.253
17 11.136 0.333 0.239 1.976 1.975 1.974 1.984 1.964 0.008
0.008 0.007 0.003 0.006 0.233 0.226 0.199
18 11.254 0.396 0.274 1.978 1.978 1.976 1.971 1.958 0.005
0.003 0.009 0.010 0.004 0.186 0.241 0.265
19 11.194 0.353 0.229 1.971 1.981 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
20 11.185 0.188 0.355 1.978 1.977 1.979 1.975 1.979 0.005
0.006 0.005 0.006 0.006 0.246 0.238 0.241
21 11.197 0.357 0.227 1.971 1.981 1.974 1.981 1.974 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.238
22 11.198 0.192 0.357 1.978 1.977 1.980 1.974 1.979 0.005
0.006 0.005 0.006 0.006 0.248 0.239 0.244
23 11.187 0.366 0.221 1.973 1.981 1.974 1.983 1.972 0.007
0.004 0.007 0.004 0.007 0.232 0.224 0.232
24 11.208 0.395 0.226 1.975 1.986 1.973 1.977 1.970 0.008
0.004 0.007 0.005 0.009 0.230 0.209 0.232
37 11.237 0.438 0.194 1.979 1.980 1.974 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.219 0.234 0.237
38 11.212 0.392 0.209 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.230
39 11.198 0.320 0.265 1.978 1.979 1.971 1.976 1.976 0.004
0.004 0.006 0.005 0.005 0.230 0.239 0.237
40 11.208 0.393 0.208 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.229 0.229
41 11.200 0.326 0.262 1.979 1.979 1.971 1.976 1.976 0.004
0.004 0.006 0.006 0.005 0.230 0.238 0.237
42 11.209 0.393 0.208 1.977 1.980 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.005 0.234 0.229 0.229
43 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.243
44 11.225 0.365 0.241 1.978 1.976 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.242 0.241 0.225
45 11.223 0.408 0.203 1.975 1.980 1.977 1.979 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.227 0.242
46 11.180 0.370 0.210 1.974 1.980 1.975 1.981 1.974 0.007
0.005 0.007 0.005 0.006 0.226 0.234 0.224
47 11.224 0.434 0.194 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.243
48 11.230 0.365 0.243 1.978 1.976 1.973 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.243 0.243 0.225
61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
62 11.179 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.233
63 11.172 0.336 0.233 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 11.155 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
65 11.173 0.336 0.233 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 11.155 0.321 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
67 11.181 0.336 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.235 0.227
68 11.177 0.346 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.230
69 11.175 0.344 0.229 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
70 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 0.229 0.232 0.231
71 11.174 0.344 0.229 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 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 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 0.321 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 = 1128.000
* Maximum dynamic memory allocated = 401 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.47673334 0.45073754 0.37978471 2 1 O
0.48353758 0.91892123 0.38223769 2 2 O
0.98527570 0.16533303 0.37901535 2 3 O
1.01589855 0.66226452 0.38289187 2 4 O
0.64937642 0.16511390 0.37904992 2 5 O
0.62137658 0.66246097 0.38291826 2 6 O
0.81724916 0.43327264 0.38239412 2 7 O
0.81750296 0.90875237 0.38191627 2 8 O
0.15804758 0.44816066 0.38019702 2 9 O
0.15275265 0.91906203 0.38221875 2 10 O
0.31805396 0.18089959 0.37933361 2 11 O
0.31870728 0.63245876 0.41079242 2 12 O
0.66616263 0.32655096 0.37154019 3 13 Zn
0.64791192 0.84578679 0.36909375 3 14 Zn
0.96813319 0.32509683 0.37153087 3 15 Zn
0.98684817 0.84645552 0.36903302 3 16 Zn
0.31682841 0.33899896 0.36978715 3 17 Zn
0.31745712 0.86502431 0.36635193 3 18 Zn
0.47887098 0.08906254 0.36927586 3 19 Zn
0.60031970 0.52513298 0.34881904 3 20 Zn
0.15739987 0.08883500 0.36918286 3 21 Zn
0.03462729 0.52539541 0.34878250 3 22 Zn
0.81727500 0.07728418 0.37036821 3 23 Zn
0.81903349 0.60534344 0.37833173 3 24 Zn
0.64738151 0.35131380 0.32716274 2 25 O
0.65217686 0.83626592 0.32549873 2 26 O
0.98664265 0.35057097 0.32730171 2 27 O
0.98272838 0.83617814 0.32547708 2 28 O
0.31603406 0.33599255 0.32623715 2 29 O
0.31772731 0.82750397 0.32498386 2 30 O
0.48386518 0.08379622 0.32377667 2 31 O
0.49245406 0.58431283 0.31807810 2 32 O
0.15160790 0.08329845 0.32380079 2 33 O
0.14174153 0.58513465 0.31781612 2 34 O
0.81753819 0.08985176 0.32399553 2 35 O
0.81509093 0.58685317 0.33009459 2 36 O
0.81717786 0.42057311 0.30959051 3 37 Zn
0.81749539 0.92494289 0.31065573 3 38 Zn
0.15958638 0.40611976 0.30760808 3 39 Zn
0.15136168 0.91560250 0.31015240 3 40 Zn
0.47362238 0.40521555 0.30762929 3 41 Zn
0.48392139 0.91636363 0.31019855 3 42 Zn
0.65039168 0.16513116 0.30984165 3 43 Zn
0.65980560 0.68011641 0.30738172 3 44 Zn
0.31754221 0.16659246 0.31024530 3 45 Zn
0.31739000 0.66772598 0.30895522 3 46 Zn
0.98508475 0.16495092 0.30996819 3 47 Zn
0.97269784 0.67962969 0.30789950 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
0.16139170 0.58881275 0.39603077 1 133 Al
0.47172304 0.59031161 0.39614527 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.1115 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.9214 -118088.8340 -118088.8340 0.0270 -4.2235
Dipole moment in unit cell = 0.0000 -0.0000 -7.2940 D
Electric field for dipole correction = -0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 2 -118089.0131 -118088.8193 -118088.8193 0.0323 -4.0185
Dipole moment in unit cell = 0.0000 -0.0000 -6.1097 D
Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e
siesta: 3 -118088.8957 -118088.8485 -118088.8485 0.0152 -4.1178
Dipole moment in unit cell = 0.0000 -0.0000 -5.9178 D
Electric field for dipole correction = -0.000000 0.000000 0.001636 Ry/Bohr/e
siesta: 4 -118088.8926 -118088.8553 -118088.8553 0.0116 -4.1374
Dipole moment in unit cell = 0.0000 -0.0000 -5.3544 D
Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 5 -118088.8952 -118088.8713 -118088.8713 0.0071 -4.1963
Dipole moment in unit cell = 0.0000 -0.0000 -5.4116 D
Electric field for dipole correction = -0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 6 -118088.8910 -118088.8776 -118088.8776 0.0031 -4.1809
Dipole moment in unit cell = 0.0000 -0.0000 -5.4896 D
Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e
siesta: 7 -118088.8901 -118088.8794 -118088.8794 0.0020 -4.1685
Dipole moment in unit cell = 0.0000 -0.0000 -5.4889 D
Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e
siesta: 8 -118088.8896 -118088.8833 -118088.8833 0.0014 -4.1737
Dipole moment in unit cell = 0.0000 -0.0000 -5.4998 D
Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e
siesta: 9 -118088.8894 -118088.8834 -118088.8834 0.0014 -4.1721
Dipole moment in unit cell = 0.0000 -0.0000 -5.5074 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 10 -118088.8893 -118088.8860 -118088.8860 0.0005 -4.1737
Dipole moment in unit cell = 0.0000 -0.0000 -5.5068 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 11 -118088.8893 -118088.8864 -118088.8864 0.0004 -4.1737
Dipole moment in unit cell = 0.0000 -0.0000 -5.5065 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: E_KS(eV) = -118088.8878
siesta: Atomic forces (eV/Ang):
1 0.509040 -0.171377 -0.030339
2 -0.128385 0.110989 -0.267722
3 -0.105816 -0.389766 0.044516
4 -0.202244 -0.108024 -0.042816
5 0.314952 0.011250 0.030048
6 -0.107808 -0.281895 0.088555
7 0.092992 0.101697 -0.193348
8 0.004125 -0.065253 -0.051485
9 -0.693244 0.116462 -0.107974
10 -0.170822 0.079134 -0.238542
11 -0.025252 -0.850196 0.232200
12 -0.759358 0.260234 -0.260620
13 -0.140811 -0.046379 0.375633
14 -0.138756 0.085967 0.003092
15 -0.045250 0.264478 0.354008
16 0.271791 0.127386 0.025945
17 0.174849 0.718796 -0.348040
18 0.169561 0.033517 -0.073671
19 0.065765 -0.499418 0.205740
20 0.097102 -0.075726 0.156142
21 -0.140688 -0.360907 0.263603
22 0.016700 -0.270873 0.145490
23 0.042743 0.146303 -0.022928
24 -0.293421 0.227051 0.177428
25 0.104838 -0.066268 0.040503
26 0.075146 -0.022081 -0.090356
27 -0.108998 0.037948 0.021657
28 -0.056824 0.018106 -0.019254
29 0.076926 -0.256357 0.031376
30 -0.002256 0.387314 0.050852
31 0.051282 0.136303 0.054146
32 -0.033735 -0.121217 -0.094668
33 -0.065412 0.101532 0.057626
34 -0.043021 -0.207897 0.108213
35 0.003515 0.220449 0.199939
36 0.132225 -0.044311 0.045181
37 0.033171 -0.035869 -0.168700
38 -0.003570 -0.434661 -0.031062
39 -0.092141 0.106030 -0.194450
40 -0.010619 -0.025379 -0.173108
41 0.247779 0.129116 -0.161207
42 0.027078 0.029403 -0.145325
43 -0.149979 0.145477 -0.083345
44 0.010914 0.293459 -0.215805
45 0.015518 -0.043360 -0.152159
46 0.063047 0.018146 -0.134760
47 0.143326 0.116489 -0.067088
48 0.161654 0.336449 -0.489681
49 -0.001123 0.145482 0.935485
50 -0.005728 -0.064389 0.714714
51 -0.002824 -0.154554 -0.142990
52 -0.026580 -0.093005 0.607626
53 -0.002685 -0.158139 -0.125498
54 0.031129 -0.102239 0.609766
55 0.013068 0.261977 0.927018
56 0.310361 0.015432 0.389855
57 -0.017021 0.257814 0.880685
58 -0.350454 0.008578 0.448193
59 -0.000766 0.227254 0.812029
60 0.005162 -0.039764 0.505890
61 -0.011747 -0.004599 0.029721
62 0.013782 0.082682 -0.319648
63 -0.062994 0.009048 0.077420
64 -0.134361 0.121041 0.086241
65 0.082943 0.003307 0.084005
66 0.124468 0.136843 0.107866
67 -0.003258 -0.285785 -0.433709
68 -0.002527 0.013353 -0.121046
69 0.047417 -0.224297 -0.286080
70 0.014959 0.185632 -0.201226
71 -0.046037 -0.220052 -0.287581
72 -0.009172 0.219105 -0.221735
73 0.001077 0.023786 0.003145
74 -0.004796 -0.025184 0.103149
75 0.017341 0.016218 -0.012293
76 0.039515 -0.019563 0.095207
77 -0.013912 0.016007 -0.016365
78 -0.030808 -0.022913 0.081444
79 -0.000085 0.052032 0.070839
80 0.001257 -0.019066 0.014504
81 -0.018800 0.047839 0.121665
82 -0.006280 -0.034105 0.050943
83 0.020656 0.048469 0.127224
84 0.006783 -0.039673 0.063273
85 0.010774 -0.009907 0.064984
86 0.010379 0.078563 0.027988
87 -0.002145 0.008743 0.093107
88 -0.005394 0.086494 0.068486
89 -0.010754 -0.011576 0.071983
90 -0.007941 0.077036 0.027823
91 0.017008 -0.023704 -0.158216
92 0.012517 -0.011662 -0.117881
93 0.000702 -0.024828 -0.180517
94 0.002759 -0.015372 -0.123969
95 -0.018651 -0.027904 -0.166653
96 -0.015821 -0.005721 -0.115290
97 0.000342 0.032042 0.159755
98 0.001421 0.008243 0.175058
99 -0.002801 0.035522 0.167591
100 -0.002620 0.011621 0.178422
101 0.003045 0.034327 0.167472
102 0.002806 0.011257 0.179670
103 0.001997 -0.016802 0.042783
104 0.001802 -0.022023 0.021345
105 0.001926 -0.016450 0.036594
106 0.002368 -0.022346 0.012857
107 -0.003603 -0.015593 0.037302
108 -0.003024 -0.021507 0.015960
109 -0.003152 -0.173533 -0.167719
110 -0.001604 -0.162960 -0.180772
111 0.003009 -0.172701 -0.168036
112 0.001280 -0.162417 -0.179969
113 -0.000938 -0.170343 -0.170810
114 -0.000609 -0.161783 -0.181965
115 0.001669 0.058671 -0.210374
116 0.001405 0.079133 -0.203960
117 -0.002274 0.058250 -0.209211
118 -0.003105 0.077500 -0.205300
119 0.000296 0.054774 -0.207049
120 -0.000174 0.079058 -0.200829
121 0.000655 0.070398 -0.342705
122 0.000302 0.062411 -0.338356
123 -0.000000 0.071059 -0.336473
124 0.000204 0.063698 -0.334615
125 -0.000766 0.069779 -0.350635
126 -0.000257 0.061112 -0.349733
127 0.000067 -0.029468 -0.204894
128 0.000009 -0.030785 -0.207106
129 0.000038 -0.030257 -0.209782
130 -0.000053 -0.031013 -0.209300
131 -0.000092 -0.028358 -0.196597
132 -0.000022 -0.029175 -0.195498
133 0.594908 -0.020586 0.108714
134 0.583048 -0.064120 -0.427750
----------------------------------------
Tot 0.536526 0.043640 -0.560892
----------------------------------------
Max 0.935485
Res 0.199838 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.850196 constrained
Stress-tensor-Voigt (kbar): -17.46 -16.45 -6.65 0.31 0.63 0.07
(Free)E + p*V (eV/cell) -118044.1601
Target enthalpy (eV/cell) -118088.8878
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 1.927 0.499 0.033 0.209 0.210 0.163 0.093 0.079 0.130
0.128 0.079 0.090 0.101 0.113
134 1.921 0.492 0.034 0.212 0.210 0.163 0.092 0.078 0.126
0.129 0.078 0.092 0.103 0.112
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.772 1.819 -0.023 1.752 1.744 1.732 -0.103 -0.087 -0.090
0.005 0.007 0.004 0.004 0.008
2 6.770 1.867 -0.036 1.679 1.861 1.657 -0.086 -0.136 -0.067
0.007 0.006 0.005 0.007 0.006
3 6.793 1.841 -0.030 1.621 1.927 1.704 -0.064 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.756 1.815 -0.020 1.765 1.749 1.687 -0.095 -0.087 -0.084
0.008 0.006 0.003 0.005 0.005
5 6.793 1.841 -0.031 1.622 1.927 1.703 -0.066 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.745 1.812 -0.017 1.762 1.750 1.674 -0.093 -0.087 -0.080
0.007 0.006 0.003 0.005 0.005
7 6.763 1.851 -0.031 1.638 1.910 1.673 -0.074 -0.146 -0.087
0.006 0.007 0.003 0.006 0.007
8 6.785 1.858 -0.035 1.674 1.889 1.667 -0.087 -0.140 -0.070
0.007 0.006 0.005 0.007 0.006
9 6.769 1.819 -0.022 1.748 1.741 1.732 -0.102 -0.086 -0.089
0.005 0.007 0.004 0.004 0.009
10 6.771 1.868 -0.037 1.679 1.861 1.657 -0.086 -0.136 -0.067
0.007 0.006 0.005 0.007 0.005
11 6.803 1.844 -0.033 1.630 1.916 1.716 -0.067 -0.145 -0.088
0.006 0.006 0.004 0.006 0.008
12 6.737 1.743 0.019 1.766 1.744 1.649 -0.058 -0.081 -0.065
0.003 0.004 0.005 0.005 0.003
25 6.782 1.883 -0.050 1.753 1.726 1.748 -0.110 -0.104 -0.098
0.007 0.007 0.007 0.006 0.006
26 6.793 1.861 -0.041 1.736 1.744 1.760 -0.094 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.780 1.883 -0.050 1.748 1.726 1.750 -0.109 -0.104 -0.098
0.007 0.007 0.007 0.006 0.006
28 6.795 1.861 -0.042 1.735 1.746 1.762 -0.094 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.805 1.864 -0.045 1.779 1.742 1.732 -0.105 -0.106 -0.091
0.006 0.008 0.007 0.007 0.006
30 6.803 1.863 -0.045 1.747 1.736 1.776 -0.099 -0.102 -0.105
0.007 0.007 0.005 0.008 0.006
31 6.793 1.860 -0.041 1.728 1.775 1.738 -0.095 -0.109 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.814 1.866 -0.049 1.771 1.796 1.716 -0.110 -0.106 -0.102
0.007 0.006 0.006 0.006 0.008
33 6.794 1.860 -0.041 1.729 1.775 1.738 -0.096 -0.109 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.811 1.867 -0.049 1.771 1.792 1.713 -0.110 -0.105 -0.101
0.007 0.006 0.006 0.006 0.008
35 6.800 1.864 -0.043 1.727 1.785 1.732 -0.094 -0.111 -0.092
0.006 0.007 0.006 0.008 0.006
36 6.761 1.901 -0.054 1.777 1.707 1.706 -0.102 -0.102 -0.105
0.007 0.006 0.008 0.006 0.007
49 6.815 1.855 -0.042 1.770 1.732 1.773 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.007 0.007
50 6.814 1.855 -0.041 1.762 1.754 1.760 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.835 1.856 -0.045 1.785 1.749 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.766 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.834 1.856 -0.045 1.784 1.750 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.808 1.856 -0.041 1.753 1.749 1.765 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
56 6.824 1.858 -0.044 1.772 1.748 1.771 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.808 1.856 -0.041 1.754 1.748 1.766 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.007 0.007
58 6.820 1.857 -0.044 1.770 1.748 1.768 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.807 1.855 -0.040 1.748 1.759 1.759 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
60 6.823 1.854 -0.041 1.762 1.765 1.765 -0.104 -0.109 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 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 1.761 1.770 -0.108 -0.105 -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 -0.105
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 1.761 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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.769 1.745 1.771 -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 1.745 1.770 -0.105 -0.101 -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 1.760 -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 11.235 0.395 0.246 1.972 1.976 1.975 1.985 1.964 0.008
0.007 0.008 0.003 0.005 0.255 0.233 0.204
14 11.193 0.359 0.238 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.202 0.235 0.252
15 11.232 0.390 0.248 1.972 1.976 1.975 1.985 1.963 0.008
0.007 0.007 0.003 0.005 0.254 0.233 0.204
16 11.195 0.363 0.238 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.200 0.235 0.253
17 11.142 0.345 0.233 1.976 1.976 1.974 1.984 1.965 0.009
0.008 0.008 0.003 0.007 0.233 0.225 0.198
18 11.250 0.394 0.274 1.977 1.978 1.975 1.971 1.958 0.005
0.003 0.009 0.010 0.004 0.186 0.241 0.265
19 11.195 0.356 0.227 1.971 1.981 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
20 11.197 0.208 0.349 1.978 1.977 1.978 1.974 1.979 0.005
0.007 0.006 0.006 0.006 0.246 0.238 0.240
21 11.197 0.359 0.225 1.971 1.981 1.975 1.981 1.974 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
22 11.208 0.212 0.351 1.978 1.977 1.978 1.974 1.979 0.005
0.007 0.006 0.006 0.006 0.248 0.239 0.242
23 11.186 0.364 0.222 1.973 1.981 1.974 1.983 1.972 0.007
0.004 0.007 0.004 0.007 0.232 0.225 0.231
24 11.217 0.398 0.225 1.975 1.986 1.974 1.977 1.971 0.008
0.004 0.007 0.005 0.009 0.230 0.213 0.235
37 11.233 0.435 0.193 1.979 1.980 1.973 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.219 0.233 0.237
38 11.213 0.392 0.209 1.977 1.978 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.238 0.229 0.230
39 11.198 0.318 0.266 1.979 1.979 1.971 1.976 1.976 0.004
0.004 0.006 0.006 0.005 0.230 0.240 0.238
40 11.208 0.395 0.207 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.229 0.228
41 11.198 0.322 0.263 1.979 1.979 1.971 1.976 1.976 0.004
0.004 0.006 0.006 0.005 0.230 0.239 0.238
42 11.209 0.395 0.207 1.978 1.979 1.976 1.979 1.976 0.006
0.005 0.007 0.005 0.005 0.235 0.229 0.228
43 11.225 0.436 0.192 1.975 1.981 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.210 0.226 0.243
44 11.223 0.357 0.247 1.978 1.976 1.972 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.242 0.242 0.226
45 11.223 0.406 0.203 1.975 1.980 1.977 1.979 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.227 0.242
46 11.180 0.373 0.209 1.974 1.980 1.974 1.982 1.974 0.007
0.005 0.007 0.005 0.006 0.226 0.234 0.224
47 11.223 0.433 0.193 1.975 1.981 1.976 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.209 0.226 0.243
48 11.227 0.358 0.247 1.978 1.976 1.973 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.243 0.243 0.227
61 11.173 0.336 0.233 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.178 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.236 0.233
63 11.172 0.336 0.233 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 11.152 0.318 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.231
65 11.172 0.336 0.233 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
66 11.153 0.319 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.223 0.231
67 11.182 0.337 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.234 0.235 0.227
68 11.178 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.230
69 11.174 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 0.225
70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.232 0.231
71 11.174 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 0.225
72 11.179 0.344 0.230 1.976 1.980 1.974 1.980 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 = 1128.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0484
* Maximum dynamic memory allocated = 403 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.48048769 0.44895768 0.37983185 2 1 O
0.48297492 0.92020898 0.38213685 2 2 O
0.98520729 0.16348240 0.37939340 2 3 O
1.01312331 0.65997939 0.38266318 2 4 O
0.64985477 0.16424297 0.37939105 2 5 O
0.62401558 0.65929034 0.38266495 2 6 O
0.81778022 0.43417128 0.38153948 2 7 O
0.81777188 0.90779602 0.38201611 2 8 O
0.15493032 0.44665976 0.38035917 2 9 O
0.15269962 0.92033979 0.38213471 2 10 O
0.31829606 0.18031119 0.37937226 2 11 O
0.31766917 0.63121413 0.40973737 2 12 O
0.66445524 0.32638332 0.37264614 3 13 Zn
0.64729285 0.84680274 0.36891013 3 14 Zn
0.96846937 0.32438075 0.37254692 3 15 Zn
0.98768729 0.84764363 0.36889280 3 16 Zn
0.31652627 0.34117245 0.36867868 3 17 Zn
0.31784289 0.86878856 0.36557264 3 18 Zn
0.47744294 0.08898972 0.36997063 3 19 Zn
0.60810998 0.52002955 0.34865403 3 20 Zn
0.15892206 0.08904727 0.36988766 3 21 Zn
0.02437120 0.51982593 0.34857447 3 22 Zn
0.81731814 0.07714869 0.37072291 3 23 Zn
0.81826934 0.60960200 0.37968812 3 24 Zn
0.64618326 0.35337285 0.32784915 2 25 O
0.65347371 0.83754390 0.32528565 2 26 O
0.98730983 0.35297157 0.32797767 2 27 O
0.98131260 0.83762451 0.32530596 2 28 O
0.31551381 0.33516023 0.32606318 2 29 O
0.31772386 0.82887095 0.32443917 2 30 O
0.48405127 0.08453077 0.32413176 2 31 O
0.49168195 0.58454457 0.31933800 2 32 O
0.15132740 0.08373530 0.32414780 2 33 O
0.14246645 0.58514513 0.31942376 2 34 O
0.81761671 0.09357266 0.32435508 2 35 O
0.81524730 0.58663456 0.33064534 2 36 O
0.81686809 0.42033181 0.30976842 3 37 Zn
0.81735272 0.92756625 0.31039792 3 38 Zn
0.16077602 0.40790182 0.30748472 3 39 Zn
0.15098268 0.91609750 0.30993946 3 40 Zn
0.47350507 0.40677470 0.30749082 3 41 Zn
0.48445270 0.91735722 0.31003060 3 42 Zn
0.64936127 0.16594160 0.30993021 3 43 Zn
0.65968487 0.68090760 0.30807025 3 44 Zn
0.31749681 0.16455192 0.30979738 3 45 Zn
0.31801925 0.66654341 0.30943436 3 46 Zn
0.98617380 0.16552508 0.31004874 3 47 Zn
0.97567492 0.68101307 0.30834039 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
0.16141619 0.58742348 0.39556659 1 133 Al
0.47473612 0.58870826 0.39551872 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3999 D
Electric field for dipole correction = -0.000000 0.000000 0.001493 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.0888 -118088.9990 -118088.9990 0.0461 -4.1142
Dipole moment in unit cell = 0.0000 -0.0000 -5.7089 D
Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e
siesta: 2 -118089.2168 -118088.9178 -118088.9178 0.0413 -4.1085
Dipole moment in unit cell = 0.0000 -0.0000 -5.5881 D
Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e
siesta: 3 -118089.0491 -118088.9914 -118088.9914 0.0223 -4.1093
Dipole moment in unit cell = 0.0000 -0.0000 -5.7088 D
Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e
siesta: 4 -118089.0284 -118088.9895 -118088.9895 0.0137 -4.1081
Dipole moment in unit cell = 0.0000 -0.0000 -5.8075 D
Electric field for dipole correction = -0.000000 0.000000 0.001605 Ry/Bohr/e
siesta: 5 -118089.0252 -118088.9855 -118088.9855 0.0084 -4.1085
Dipole moment in unit cell = 0.0000 -0.0000 -5.5319 D
Electric field for dipole correction = -0.000000 0.000000 0.001529 Ry/Bohr/e
siesta: 6 -118089.0192 -118088.9960 -118088.9960 0.0030 -4.1389
Dipole moment in unit cell = 0.0000 -0.0000 -5.5073 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 7 -118089.0194 -118088.9973 -118088.9973 0.0029 -4.1416
Dipole moment in unit cell = 0.0000 -0.0000 -5.6472 D
Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e
siesta: 8 -118089.0176 -118089.0030 -118089.0030 0.0021 -4.1173
Dipole moment in unit cell = 0.0000 -0.0000 -5.6503 D
Electric field for dipole correction = -0.000000 0.000000 0.001562 Ry/Bohr/e
siesta: 9 -118089.0175 -118089.0037 -118089.0037 0.0020 -4.1165
Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: 10 -118089.0178 -118089.0109 -118089.0109 0.0007 -4.1186
Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: 11 -118089.0178 -118089.0139 -118089.0139 0.0003 -4.1196
Dipole moment in unit cell = 0.0000 -0.0000 -5.6093 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: E_KS(eV) = -118089.0144
siesta: Atomic forces (eV/Ang):
1 0.394375 -0.422897 -0.084578
2 0.001841 -0.141206 -0.192770
3 -0.054128 -0.170384 0.090549
4 0.214031 0.091276 0.091296
5 0.177764 0.023835 0.083081
6 -0.292272 0.226559 0.117323
7 -0.008472 0.307229 -0.085632
8 -0.098725 -0.107667 -0.070915
9 -0.572686 -0.173828 -0.219285
10 -0.012148 -0.142772 -0.214186
11 -0.036424 0.104424 0.209065
12 0.098985 0.246270 -0.359371
13 -0.218397 -0.183406 0.265429
14 -0.094608 -0.018659 -0.007765
15 0.081761 -0.098596 0.222557
16 0.217060 -0.144363 -0.006539
17 0.156844 0.145278 0.043639
18 -0.038512 -0.310705 0.081026
19 0.264424 -0.335131 -0.079092
20 0.296000 0.461697 0.145730
21 -0.308830 -0.314077 -0.022725
22 0.091330 0.324050 0.325358
23 0.027172 0.093887 0.034943
24 -0.024611 -0.402489 0.373662
25 0.132241 -0.161778 -0.177045
26 -0.025189 0.088099 0.001209
27 -0.109040 -0.079057 -0.247282
28 0.018813 0.117089 0.015480
29 0.218900 -0.251639 -0.172042
30 0.017417 0.296974 0.069175
31 0.025988 0.083883 -0.060878
32 0.134369 -0.084824 -0.111128
33 -0.010889 0.049642 -0.070998
34 -0.065902 -0.133428 -0.046532
35 -0.022105 0.005108 0.046821
36 0.128802 0.028128 -0.212328
37 0.074892 -0.066828 -0.244315
38 0.035640 -0.013650 0.007280
39 -0.257359 0.340686 0.028561
40 -0.033142 0.093896 -0.148037
41 0.176327 0.188292 0.086563
42 0.004073 0.180474 -0.151233
43 -0.027899 0.206386 -0.019058
44 -0.043880 -0.013784 -0.465745
45 -0.004349 -0.114113 -0.076592
46 -0.092580 -0.062320 -0.261092
47 0.032782 0.170332 -0.005222
48 -0.060085 -0.029868 -0.447763
49 -0.006613 0.115376 1.012805
50 -0.004688 -0.012759 0.673572
51 -0.003893 -0.129582 -0.172093
52 -0.032774 -0.060520 0.539894
53 -0.006063 -0.144398 -0.159983
54 0.035333 -0.059517 0.556950
55 -0.006304 0.273068 0.946937
56 0.289467 0.010975 0.612835
57 0.001196 0.266049 0.894926
58 -0.305740 0.000133 0.594142
59 0.000303 0.216087 0.760059
60 -0.003304 -0.077834 0.622954
61 -0.009935 0.005166 0.020565
62 0.000518 0.119411 -0.260990
63 -0.037205 -0.007081 0.048839
64 -0.113639 0.182050 0.081468
65 0.055181 -0.008794 0.057273
66 0.122138 0.184379 0.086396
67 -0.004873 -0.279339 -0.448547
68 0.001703 -0.018403 -0.098382
69 0.024664 -0.225937 -0.284865
70 0.012088 0.153440 -0.194425
71 -0.019368 -0.220807 -0.297772
72 -0.012482 0.167602 -0.201445
73 0.001020 0.026993 0.005715
74 -0.002031 -0.030285 0.091104
75 0.013603 0.021681 -0.005733
76 0.036589 -0.029016 0.083873
77 -0.010067 0.020454 -0.009373
78 -0.029704 -0.031000 0.071778
79 0.000022 0.045947 0.090238
80 0.000666 -0.013443 0.014026
81 -0.014112 0.045742 0.126839
82 -0.006885 -0.028461 0.050456
83 0.015866 0.045886 0.132737
84 0.007693 -0.032220 0.058605
85 0.008628 -0.010082 0.063216
86 0.009109 0.075599 0.033679
87 -0.001914 0.004830 0.084211
88 -0.004702 0.083923 0.074266
89 -0.008852 -0.012001 0.069780
90 -0.007430 0.075115 0.037450
91 0.012823 -0.014926 -0.162024
92 0.012285 -0.016401 -0.118986
93 0.000755 -0.017092 -0.180130
94 0.001432 -0.019026 -0.124588
95 -0.014506 -0.018425 -0.170557
96 -0.014246 -0.010959 -0.115683
97 0.000230 0.032999 0.163161
98 0.001251 0.008573 0.173460
99 -0.002267 0.035802 0.169597
100 -0.002239 0.012038 0.176622
101 0.002600 0.034645 0.169368
102 0.002613 0.011389 0.177469
103 0.002044 -0.018728 0.043002
104 0.002065 -0.020626 0.020970
105 0.001205 -0.018640 0.037718
106 0.001955 -0.020679 0.013046
107 -0.002875 -0.017665 0.038591
108 -0.002846 -0.019887 0.016579
109 -0.002539 -0.174751 -0.168907
110 -0.001322 -0.161599 -0.179669
111 0.002471 -0.173789 -0.169251
112 0.001156 -0.161035 -0.179003
113 -0.001010 -0.171606 -0.171629
114 -0.000758 -0.160722 -0.180821
115 0.001257 0.059453 -0.210820
116 0.001001 0.078158 -0.203879
117 -0.001942 0.059032 -0.209640
118 -0.002847 0.076488 -0.204945
119 0.000381 0.055812 -0.208406
120 -0.000032 0.078008 -0.200825
121 0.000499 0.070145 -0.342402
122 0.000210 0.062642 -0.338771
123 0.000024 0.070834 -0.336275
124 0.000236 0.063891 -0.335078
125 -0.000643 0.069513 -0.350318
126 -0.000229 0.061341 -0.350118
127 0.000050 -0.029542 -0.204797
128 0.000006 -0.030697 -0.207099
129 0.000042 -0.030336 -0.209694
130 -0.000050 -0.030950 -0.209294
131 -0.000077 -0.028426 -0.196500
132 -0.000023 -0.029080 -0.195490
133 0.069185 0.057690 -0.211124
134 -0.198572 0.105964 -0.107816
----------------------------------------
Tot 0.361559 0.313283 -1.012376
----------------------------------------
Max 1.012805
Res 0.185568 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.572686 constrained
Stress-tensor-Voigt (kbar): -17.54 -16.43 -6.70 0.19 0.49 -0.05
(Free)E + p*V (eV/cell) -118044.1665
Target enthalpy (eV/cell) -118089.0144
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 1.916 0.489 0.034 0.209 0.213 0.161 0.092 0.075 0.129
0.132 0.080 0.086 0.103 0.113
134 1.913 0.489 0.034 0.210 0.211 0.159 0.091 0.076 0.131
0.131 0.077 0.087 0.104 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.781 1.820 -0.024 1.761 1.752 1.731 -0.106 -0.089 -0.091
0.005 0.007 0.004 0.004 0.008
2 6.774 1.868 -0.037 1.683 1.859 1.660 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.795 1.840 -0.030 1.622 1.929 1.704 -0.065 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.758 1.812 -0.019 1.773 1.758 1.675 -0.096 -0.089 -0.081
0.008 0.006 0.003 0.005 0.005
5 6.794 1.840 -0.030 1.621 1.930 1.705 -0.066 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.763 1.813 -0.020 1.777 1.759 1.677 -0.097 -0.089 -0.082
0.008 0.005 0.003 0.005 0.005
7 6.772 1.853 -0.034 1.648 1.918 1.671 -0.079 -0.146 -0.088
0.006 0.007 0.003 0.006 0.007
8 6.786 1.860 -0.036 1.677 1.888 1.664 -0.088 -0.141 -0.070
0.007 0.006 0.005 0.007 0.005
9 6.776 1.817 -0.022 1.756 1.751 1.728 -0.104 -0.089 -0.089
0.005 0.007 0.004 0.004 0.008
10 6.774 1.868 -0.037 1.684 1.858 1.659 -0.086 -0.135 -0.068
0.007 0.007 0.005 0.007 0.005
11 6.804 1.845 -0.034 1.639 1.918 1.710 -0.072 -0.146 -0.085
0.006 0.006 0.004 0.006 0.008
12 6.733 1.738 0.021 1.768 1.743 1.645 -0.058 -0.079 -0.064
0.003 0.004 0.005 0.004 0.003
25 6.787 1.887 -0.053 1.752 1.729 1.753 -0.110 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.796 1.861 -0.042 1.733 1.747 1.764 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.785 1.887 -0.053 1.747 1.729 1.756 -0.109 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
28 6.797 1.861 -0.042 1.732 1.749 1.765 -0.092 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.808 1.863 -0.045 1.782 1.737 1.739 -0.106 -0.105 -0.092
0.006 0.008 0.006 0.007 0.006
30 6.806 1.863 -0.046 1.749 1.740 1.774 -0.100 -0.103 -0.105
0.007 0.007 0.005 0.008 0.006
31 6.789 1.861 -0.041 1.727 1.772 1.735 -0.095 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.813 1.865 -0.048 1.767 1.808 1.709 -0.110 -0.109 -0.101
0.007 0.006 0.006 0.006 0.008
33 6.789 1.861 -0.040 1.728 1.771 1.735 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.811 1.866 -0.048 1.766 1.808 1.705 -0.109 -0.110 -0.101
0.007 0.006 0.006 0.006 0.008
35 6.794 1.865 -0.043 1.728 1.779 1.727 -0.095 -0.110 -0.091
0.006 0.007 0.006 0.008 0.006
36 6.768 1.904 -0.057 1.777 1.719 1.705 -0.104 -0.105 -0.107
0.007 0.006 0.008 0.006 0.007
49 6.813 1.856 -0.042 1.771 1.730 1.772 -0.104 -0.100 -0.104
0.007 0.007 0.006 0.007 0.007
50 6.815 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
51 6.835 1.856 -0.046 1.786 1.747 1.773 -0.110 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.007 0.006
53 6.835 1.856 -0.046 1.786 1.748 1.773 -0.109 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.807 1.856 -0.041 1.753 1.748 1.764 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.819 1.857 -0.043 1.768 1.748 1.767 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.817 1.857 -0.043 1.768 1.747 1.767 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.751 1.758 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.819 1.854 -0.041 1.760 1.765 1.761 -0.103 -0.109 -0.102
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 1.771 -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 1.745 1.770 -0.105 -0.101 -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 1.760 -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 11.230 0.396 0.243 1.972 1.976 1.975 1.986 1.963 0.008
0.007 0.007 0.003 0.005 0.254 0.229 0.204
14 11.196 0.365 0.237 1.973 1.982 1.976 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.200 0.234 0.252
15 11.228 0.394 0.246 1.972 1.976 1.975 1.986 1.963 0.008
0.007 0.007 0.003 0.005 0.253 0.230 0.203
16 11.194 0.363 0.238 1.973 1.982 1.976 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.200 0.234 0.252
17 11.144 0.351 0.225 1.977 1.976 1.974 1.983 1.968 0.008
0.008 0.007 0.004 0.006 0.232 0.225 0.198
18 11.249 0.391 0.275 1.979 1.978 1.975 1.971 1.959 0.004
0.003 0.009 0.010 0.004 0.185 0.241 0.264
19 11.191 0.348 0.233 1.970 1.981 1.973 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.232 0.232 0.239
20 11.174 0.173 0.360 1.978 1.977 1.980 1.975 1.980 0.005
0.006 0.005 0.006 0.006 0.245 0.235 0.243
21 11.192 0.350 0.232 1.970 1.981 1.973 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.239
22 11.183 0.179 0.358 1.978 1.977 1.981 1.975 1.979 0.005
0.006 0.005 0.006 0.006 0.247 0.237 0.243
23 11.185 0.362 0.223 1.972 1.981 1.974 1.983 1.972 0.007
0.004 0.006 0.004 0.007 0.231 0.226 0.232
24 11.197 0.393 0.226 1.974 1.987 1.972 1.978 1.970 0.008
0.004 0.006 0.005 0.009 0.230 0.207 0.229
37 11.239 0.439 0.194 1.980 1.980 1.973 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.219 0.233 0.237
38 11.214 0.395 0.207 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.230
39 11.200 0.326 0.262 1.979 1.979 1.971 1.976 1.977 0.004
0.005 0.006 0.005 0.005 0.231 0.238 0.237
40 11.209 0.391 0.209 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.229
41 11.203 0.330 0.259 1.979 1.979 1.971 1.976 1.977 0.004
0.005 0.006 0.006 0.005 0.231 0.238 0.237
42 11.209 0.392 0.209 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.229
43 11.228 0.439 0.193 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.245
44 11.229 0.373 0.237 1.978 1.976 1.974 1.980 1.976 0.006
0.006 0.007 0.005 0.005 0.243 0.240 0.225
45 11.224 0.409 0.202 1.976 1.980 1.977 1.978 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.226 0.243
46 11.187 0.378 0.206 1.974 1.981 1.975 1.981 1.974 0.007
0.005 0.007 0.005 0.007 0.227 0.235 0.225
47 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.244
48 11.232 0.373 0.239 1.978 1.976 1.974 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.243 0.241 0.225
61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
62 11.178 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.233
63 11.173 0.336 0.233 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 11.156 0.321 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
65 11.173 0.336 0.233 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
66 11.157 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
67 11.180 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.235 0.227
68 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.230
69 11.175 0.344 0.229 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
70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.232 0.231
71 11.174 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 0.225
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 0.229 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 0.321 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 11.169 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 = 1128.000
* Maximum dynamic memory allocated = 404 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.48007270 0.44915442 0.37982664 2 1 O
0.48303711 0.92006664 0.38214800 2 2 O
0.98521485 0.16368696 0.37935161 2 3 O
1.01343007 0.66023198 0.38268846 2 4 O
0.64980190 0.16433924 0.37935334 2 5 O
0.62372387 0.65964080 0.38269295 2 6 O
0.81772152 0.43407195 0.38163395 2 7 O
0.81774215 0.90790174 0.38200507 2 8 O
0.15527488 0.44682566 0.38034124 2 9 O
0.15270548 0.92019856 0.38214400 2 10 O
0.31826930 0.18037623 0.37936799 2 11 O
0.31778391 0.63135171 0.40985399 2 12 O
0.66464397 0.32640185 0.37252389 3 13 Zn
0.64736128 0.84669044 0.36893043 3 14 Zn
0.96843221 0.32445990 0.37243461 3 15 Zn
0.98759453 0.84751230 0.36890830 3 16 Zn
0.31655966 0.34093221 0.36880121 3 17 Zn
0.31780025 0.86837248 0.36565878 3 18 Zn
0.47760079 0.08899777 0.36989384 3 19 Zn
0.60724888 0.52059366 0.34867227 3 20 Zn
0.15875381 0.08902381 0.36980975 3 21 Zn
0.02550485 0.52044155 0.34859747 3 22 Zn
0.81731337 0.07716366 0.37068371 3 23 Zn
0.81835380 0.60913128 0.37953819 3 24 Zn
0.64631571 0.35314526 0.32777328 2 25 O
0.65333036 0.83740264 0.32530921 2 26 O
0.98723609 0.35270622 0.32790296 2 27 O
0.98146909 0.83746464 0.32532488 2 28 O
0.31557131 0.33525223 0.32608241 2 29 O
0.31772425 0.82871985 0.32449938 2 30 O
0.48403070 0.08444958 0.32409251 2 31 O
0.49176730 0.58451896 0.31919873 2 32 O
0.15135840 0.08368702 0.32410945 2 33 O
0.14238632 0.58514397 0.31924606 2 34 O
0.81760803 0.09316137 0.32431534 2 35 O
0.81523002 0.58665872 0.33058446 2 36 O
0.81690233 0.42035848 0.30974875 3 37 Zn
0.81736849 0.92727628 0.31042641 3 38 Zn
0.16064452 0.40770484 0.30749836 3 39 Zn
0.15102457 0.91604279 0.30996300 3 40 Zn
0.47351803 0.40660236 0.30750613 3 41 Zn
0.48439397 0.91724739 0.31004916 3 42 Zn
0.64947517 0.16585202 0.30992042 3 43 Zn
0.65969821 0.68082015 0.30799414 3 44 Zn
0.31750183 0.16477747 0.30984689 3 45 Zn
0.31794970 0.66667413 0.30938140 3 46 Zn
0.98605342 0.16546161 0.31003983 3 47 Zn
0.97534585 0.68086016 0.30829166 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
0.16141349 0.58757704 0.39561790 1 133 Al
0.47440306 0.58888548 0.39558798 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.5439 D
Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.0214 -118089.0069 -118089.0069 0.0231 -4.1341
Dipole moment in unit cell = 0.0000 -0.0000 -5.9004 D
Electric field for dipole correction = -0.000000 0.000000 0.001631 Ry/Bohr/e
siesta: 2 -118089.0225 -118089.0154 -118089.0154 0.0064 -4.0936
Dipole moment in unit cell = 0.0000 -0.0000 -5.7280 D
Electric field for dipole correction = -0.000000 0.000000 0.001583 Ry/Bohr/e
siesta: 3 -118089.0194 -118089.0123 -118089.0123 0.0107 -4.1128
Dipole moment in unit cell = 0.0000 -0.0000 -5.5880 D
Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e
siesta: 4 -118089.0202 -118089.0177 -118089.0177 0.0030 -4.1266
Dipole moment in unit cell = 0.0000 -0.0000 -5.5659 D
Electric field for dipole correction = -0.000000 0.000000 0.001538 Ry/Bohr/e
siesta: 5 -118089.0204 -118089.0184 -118089.0184 0.0022 -4.1288
Dipole moment in unit cell = 0.0000 -0.0000 -5.5998 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 6 -118089.0199 -118089.0193 -118089.0193 0.0004 -4.1235
Dipole moment in unit cell = 0.0000 -0.0000 -5.6015 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: E_KS(eV) = -118089.0193
siesta: Atomic forces (eV/Ang):
1 0.408490 -0.398863 -0.079691
2 -0.012487 -0.111369 -0.201146
3 -0.060130 -0.196730 0.087015
4 0.166971 0.073579 0.079073
5 0.192854 0.020267 0.079810
6 -0.268565 0.181931 0.118240
7 0.004013 0.286393 -0.083074
8 -0.087294 -0.102798 -0.068050
9 -0.586163 -0.139965 -0.207376
10 -0.029251 -0.116829 -0.216971
11 -0.034708 0.006025 0.211229
12 0.005367 0.249274 -0.358988
13 -0.215289 -0.166191 0.230285
14 -0.097759 -0.007349 -0.003135
15 0.066389 -0.059379 0.204997
16 0.221282 -0.116931 0.000111
17 0.160241 0.183752 0.043984
18 -0.016437 -0.313303 0.042741
19 0.238205 -0.349741 -0.041673
20 0.340565 0.444448 0.145855
21 -0.285874 -0.324306 0.018724
22 -0.000496 0.318176 0.291820
23 0.028687 0.098248 0.024448
24 -0.060928 -0.401999 0.367352
25 0.127408 -0.137490 -0.136573
26 -0.015382 0.077809 -0.007956
27 -0.106957 -0.050745 -0.204813
28 0.011886 0.108409 0.012050
29 0.204280 -0.251563 -0.148710
30 0.015390 0.306260 0.066810
31 0.029140 0.089000 -0.048637
32 0.121925 -0.081550 -0.100436
33 -0.017018 0.054362 -0.056735
34 -0.067851 -0.136315 -0.025270
35 -0.019145 0.024069 0.062109
36 0.128848 0.019774 -0.183738
37 0.069206 -0.064459 -0.234595
38 0.030956 -0.052499 0.010530
39 -0.239022 0.311632 0.004652
40 -0.029670 0.077283 -0.151486
41 0.177727 0.169676 0.055281
42 0.010984 0.166135 -0.153341
43 -0.042734 0.196637 -0.024782
44 -0.029876 0.014709 -0.462883
45 -0.005918 -0.123589 -0.101663
46 -0.072967 -0.053028 -0.242091
47 0.044821 0.166224 -0.014486
48 -0.044451 0.008263 -0.462841
49 -0.006004 0.118611 1.004239
50 -0.004735 -0.017981 0.678044
51 -0.003822 -0.131309 -0.168658
52 -0.032196 -0.063872 0.547393
53 -0.005551 -0.145149 -0.155941
54 0.034881 -0.063867 0.562781
55 -0.004230 0.271881 0.945070
56 0.291468 0.011092 0.590912
57 -0.000681 0.265113 0.893652
58 -0.310237 0.000610 0.579349
59 0.000165 0.217055 0.766109
60 -0.002595 -0.074170 0.611691
61 -0.010142 0.004230 0.021354
62 0.002049 0.115359 -0.267555
63 -0.040169 -0.005210 0.051908
64 -0.115686 0.175353 0.081683
65 0.058358 -0.007355 0.060116
66 0.122278 0.179076 0.088016
67 -0.004688 -0.280087 -0.446849
68 0.001261 -0.015006 -0.100776
69 0.027053 -0.225657 -0.285168
70 0.012393 0.156841 -0.195262
71 -0.022201 -0.220630 -0.296860
72 -0.012134 0.172982 -0.203565
73 0.001020 0.026591 0.005179
74 -0.002297 -0.029756 0.092100
75 0.014021 0.021006 -0.006749
76 0.036912 -0.028014 0.084822
77 -0.010520 0.019877 -0.010422
78 -0.029835 -0.030139 0.072581
79 -0.000008 0.046589 0.087875
80 0.000743 -0.013995 0.013850
81 -0.014641 0.045962 0.126002
82 -0.006846 -0.028957 0.050227
83 0.016407 0.046151 0.131884
84 0.007639 -0.032915 0.058792
85 0.008871 -0.009991 0.063668
86 0.009219 0.075905 0.033356
87 -0.001935 0.005304 0.085445
88 -0.004757 0.084195 0.073946
89 -0.009074 -0.011878 0.070288
90 -0.007475 0.075310 0.036721
91 0.013280 -0.015888 -0.161407
92 0.012318 -0.015940 -0.118691
93 0.000749 -0.017886 -0.179969
94 0.001563 -0.018675 -0.124365
95 -0.014957 -0.019443 -0.169912
96 -0.014404 -0.010447 -0.115461
97 0.000247 0.032832 0.162590
98 0.001274 0.008584 0.173408
99 -0.002330 0.035708 0.169168
100 -0.002284 0.012012 0.176612
101 0.002648 0.034555 0.168954
102 0.002645 0.011383 0.177465
103 0.002027 -0.018519 0.042774
104 0.002021 -0.020741 0.020861
105 0.001309 -0.018376 0.037389
106 0.001997 -0.020815 0.012853
107 -0.002958 -0.017426 0.038246
108 -0.002875 -0.020025 0.016343
109 -0.002597 -0.174570 -0.168560
110 -0.001356 -0.161700 -0.179552
111 0.002526 -0.173620 -0.168896
112 0.001173 -0.161138 -0.178869
113 -0.001000 -0.171427 -0.171334
114 -0.000742 -0.160800 -0.180729
115 0.001296 0.059334 -0.210587
116 0.001045 0.078215 -0.203745
117 -0.001975 0.058914 -0.209406
118 -0.002875 0.076550 -0.204843
119 0.000373 0.055668 -0.208068
120 -0.000046 0.078072 -0.200678
121 0.000525 0.070173 -0.342407
122 0.000215 0.062593 -0.338692
123 0.000019 0.070852 -0.336275
124 0.000230 0.063871 -0.334983
125 -0.000653 0.069541 -0.350335
126 -0.000232 0.061300 -0.350037
127 0.000050 -0.029537 -0.204815
128 0.000005 -0.030704 -0.207110
129 0.000042 -0.030331 -0.209710
130 -0.000051 -0.030955 -0.209306
131 -0.000078 -0.028422 -0.196517
132 -0.000022 -0.029087 -0.195501
133 0.126854 0.051444 -0.177285
134 -0.112111 0.085677 -0.141115
----------------------------------------
Tot 0.354431 0.275307 -0.985273
----------------------------------------
Max 1.004239
Res 0.183107 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.586163 constrained
Stress-tensor-Voigt (kbar): -17.52 -16.44 -6.71 0.20 0.50 -0.04
(Free)E + p*V (eV/cell) -118044.1595
Target enthalpy (eV/cell) -118089.0193
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 1.917 0.490 0.033 0.209 0.213 0.161 0.092 0.076 0.129
0.131 0.080 0.086 0.103 0.113
134 1.914 0.490 0.034 0.210 0.211 0.159 0.091 0.077 0.131
0.131 0.077 0.087 0.104 0.113
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.780 1.820 -0.024 1.760 1.751 1.731 -0.106 -0.089 -0.091
0.005 0.007 0.004 0.004 0.008
2 6.774 1.868 -0.037 1.683 1.859 1.660 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.795 1.841 -0.030 1.622 1.929 1.704 -0.065 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.758 1.813 -0.019 1.772 1.757 1.676 -0.096 -0.089 -0.081
0.008 0.006 0.003 0.005 0.005
5 6.794 1.840 -0.030 1.621 1.929 1.705 -0.066 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
6 6.761 1.812 -0.020 1.775 1.758 1.677 -0.097 -0.089 -0.082
0.008 0.005 0.003 0.005 0.005
7 6.771 1.853 -0.033 1.647 1.917 1.671 -0.078 -0.146 -0.087
0.006 0.007 0.003 0.006 0.007
8 6.786 1.860 -0.036 1.677 1.888 1.665 -0.088 -0.141 -0.070
0.007 0.006 0.005 0.007 0.006
9 6.775 1.817 -0.022 1.756 1.750 1.728 -0.103 -0.088 -0.089
0.005 0.007 0.004 0.004 0.008
10 6.774 1.868 -0.037 1.683 1.858 1.659 -0.086 -0.135 -0.068
0.007 0.007 0.005 0.007 0.005
11 6.804 1.845 -0.034 1.638 1.918 1.710 -0.072 -0.146 -0.085
0.006 0.006 0.004 0.006 0.008
12 6.733 1.738 0.021 1.768 1.743 1.646 -0.058 -0.079 -0.064
0.003 0.004 0.005 0.004 0.003
25 6.786 1.886 -0.052 1.752 1.729 1.753 -0.110 -0.106 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.796 1.861 -0.042 1.733 1.747 1.764 -0.093 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.785 1.886 -0.052 1.747 1.728 1.755 -0.109 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
28 6.797 1.861 -0.042 1.732 1.749 1.764 -0.092 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.807 1.863 -0.045 1.782 1.738 1.738 -0.106 -0.105 -0.092
0.006 0.008 0.006 0.007 0.006
30 6.805 1.863 -0.046 1.749 1.740 1.774 -0.100 -0.103 -0.105
0.007 0.007 0.005 0.008 0.006
31 6.790 1.861 -0.041 1.727 1.772 1.735 -0.095 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.813 1.865 -0.048 1.768 1.806 1.710 -0.110 -0.109 -0.101
0.007 0.006 0.006 0.006 0.008
33 6.790 1.861 -0.040 1.728 1.771 1.735 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.811 1.866 -0.048 1.767 1.807 1.706 -0.109 -0.109 -0.101
0.007 0.006 0.006 0.006 0.008
35 6.795 1.864 -0.043 1.728 1.780 1.728 -0.095 -0.110 -0.091
0.006 0.007 0.006 0.008 0.006
36 6.767 1.904 -0.057 1.777 1.717 1.705 -0.104 -0.104 -0.107
0.007 0.006 0.008 0.006 0.007
49 6.814 1.856 -0.042 1.771 1.731 1.772 -0.104 -0.100 -0.104
0.007 0.007 0.006 0.007 0.007
50 6.815 1.855 -0.041 1.763 1.754 1.761 -0.104 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
51 6.835 1.856 -0.046 1.786 1.748 1.773 -0.110 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.007 0.006
53 6.835 1.856 -0.046 1.786 1.748 1.773 -0.109 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.807 1.856 -0.041 1.753 1.749 1.764 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.819 1.857 -0.043 1.769 1.748 1.768 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.807 1.856 -0.041 1.753 1.748 1.765 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.818 1.857 -0.043 1.768 1.747 1.767 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.750 1.758 1.761 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.819 1.854 -0.041 1.760 1.765 1.762 -0.103 -0.109 -0.102
0.007 0.007 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.105 -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 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 1.771 -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 1.745 1.770 -0.105 -0.101 -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 1.760 -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 11.231 0.396 0.243 1.972 1.976 1.975 1.986 1.963 0.008
0.007 0.007 0.003 0.005 0.254 0.230 0.204
14 11.195 0.364 0.237 1.973 1.982 1.976 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.200 0.234 0.252
15 11.228 0.393 0.246 1.972 1.976 1.975 1.986 1.963 0.008
0.007 0.007 0.003 0.005 0.253 0.230 0.203
16 11.194 0.363 0.238 1.973 1.982 1.976 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.200 0.234 0.252
17 11.143 0.350 0.226 1.977 1.976 1.974 1.984 1.968 0.008
0.008 0.007 0.004 0.006 0.232 0.225 0.198
18 11.249 0.392 0.275 1.979 1.978 1.975 1.971 1.959 0.005
0.003 0.009 0.010 0.004 0.185 0.241 0.264
19 11.191 0.349 0.232 1.970 1.981 1.973 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.232 0.232 0.239
20 11.176 0.177 0.359 1.978 1.977 1.980 1.975 1.980 0.005
0.006 0.005 0.006 0.006 0.245 0.235 0.242
21 11.193 0.351 0.231 1.971 1.981 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
22 11.186 0.183 0.357 1.978 1.977 1.980 1.975 1.979 0.005
0.006 0.005 0.006 0.006 0.247 0.237 0.243
23 11.185 0.362 0.223 1.972 1.981 1.974 1.983 1.972 0.007
0.004 0.006 0.004 0.007 0.231 0.226 0.232
24 11.200 0.393 0.226 1.975 1.987 1.972 1.978 1.970 0.008
0.004 0.006 0.005 0.009 0.230 0.207 0.230
37 11.238 0.438 0.194 1.980 1.980 1.973 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.219 0.233 0.237
38 11.214 0.394 0.207 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.230
39 11.200 0.325 0.262 1.979 1.979 1.971 1.976 1.977 0.004
0.005 0.006 0.005 0.005 0.231 0.238 0.237
40 11.208 0.391 0.209 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.229
41 11.202 0.329 0.260 1.979 1.979 1.971 1.976 1.977 0.004
0.004 0.006 0.006 0.005 0.231 0.238 0.237
42 11.209 0.392 0.208 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.229
43 11.228 0.439 0.193 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.244
44 11.229 0.371 0.238 1.978 1.976 1.973 1.980 1.976 0.006
0.006 0.007 0.005 0.005 0.243 0.240 0.225
45 11.224 0.408 0.203 1.976 1.980 1.977 1.978 1.978 0.005
0.004 0.007 0.005 0.006 0.228 0.226 0.243
46 11.186 0.378 0.207 1.974 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.227 0.235 0.225
47 11.226 0.437 0.193 1.975 1.981 1.976 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.208 0.226 0.244
48 11.232 0.371 0.240 1.978 1.976 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.243 0.241 0.225
61 11.174 0.337 0.233 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
62 11.178 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.233
63 11.173 0.336 0.233 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 11.155 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
65 11.173 0.336 0.233 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
66 11.156 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.224 0.232
67 11.180 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.235 0.227
68 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.230
69 11.175 0.344 0.229 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
70 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.232 0.231
71 11.174 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 0.225
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 0.229 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 0.321 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 = 1128.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0431
* Maximum dynamic memory allocated = 405 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.48621294 0.44467898 0.37968500 2 1 O
0.48261923 0.91973423 0.38167753 2 2 O
0.98455986 0.16097964 0.37972700 2 3 O
1.01372498 0.65971447 0.38273551 2 4 O
0.65203571 0.16407257 0.37969477 2 5 O
0.62231169 0.65963549 0.38280886 2 6 O
0.81803581 0.43709047 0.38102184 2 7 O
0.81698052 0.90649255 0.38191475 2 8 O
0.14763058 0.44480483 0.37999296 2 9 O
0.15237670 0.91981227 0.38164923 2 10 O
0.31803595 0.18012763 0.37982748 2 11 O
0.31730573 0.63293739 0.40856462 2 12 O
0.66154726 0.32483207 0.37357155 3 13 Zn
0.64603541 0.84714695 0.36882954 3 14 Zn
0.96928933 0.32356181 0.37338344 3 15 Zn
0.99030679 0.84707902 0.36883647 3 16 Zn
0.31805618 0.34368960 0.36832309 3 17 Zn
0.31782906 0.86751008 0.36534725 3 18 Zn
0.47932236 0.08583813 0.37016416 3 19 Zn
0.61476308 0.52193859 0.34889104 3 20 Zn
0.15658925 0.08623775 0.37021093 3 21 Zn
0.02022892 0.52041971 0.34909792 3 22 Zn
0.81763124 0.07797111 0.37091688 3 23 Zn
0.81733303 0.60773111 0.38099983 3 24 Zn
0.64701325 0.35297605 0.32784180 2 25 O
0.65383829 0.83875404 0.32518314 2 26 O
0.98647643 0.35348693 0.32782407 2 27 O
0.98086402 0.83917575 0.32526201 2 28 O
0.31740970 0.33257873 0.32568350 2 29 O
0.31788112 0.83215642 0.32435850 2 30 O
0.48442672 0.08562160 0.32417377 2 31 O
0.49262732 0.58391004 0.31963719 2 32 O
0.15103882 0.08439683 0.32416970 2 33 O
0.14205946 0.58393245 0.32001966 2 34 O
0.81745104 0.09528848 0.32462938 2 35 O
0.81663857 0.58672290 0.33048509 2 36 O
0.81745652 0.41965903 0.30935192 3 37 Zn
0.81761427 0.92815581 0.31031583 3 38 Zn
0.15879202 0.41140269 0.30744465 3 39 Zn
0.15052396 0.91698710 0.30953828 3 40 Zn
0.47528978 0.40891837 0.30755002 3 41 Zn
0.48478024 0.91924114 0.30964370 3 42 Zn
0.64850511 0.16802394 0.30991436 3 43 Zn
0.65932819 0.68135807 0.30738460 3 44 Zn
0.31741749 0.16262549 0.30940511 3 45 Zn
0.31752092 0.66559298 0.30912378 3 46 Zn
0.98707513 0.16724059 0.31005108 3 47 Zn
0.97641763 0.68164487 0.30755493 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
0.16273371 0.58732232 0.39501036 1 133 Al
0.47479589 0.58882634 0.39497229 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.2068 D
Electric field for dipole correction = -0.000000 0.000000 0.001439 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.2827 -118089.0937 -118089.0937 0.0443 -4.0329
Dipole moment in unit cell = 0.0000 -0.0000 -5.8713 D
Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e
siesta: 2 -118089.3714 -118089.1143 -118089.1143 0.0323 -4.0630
Dipole moment in unit cell = 0.0000 -0.0000 -5.6130 D
Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e
siesta: 3 -118089.2359 -118089.1453 -118089.1453 0.0198 -4.0537
Dipole moment in unit cell = 0.0000 -0.0000 -5.5943 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 4 -118089.2156 -118089.1622 -118089.1622 0.0124 -4.0535
Dipole moment in unit cell = 0.0000 -0.0000 -5.5789 D
Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e
siesta: 5 -118089.2167 -118089.1712 -118089.1712 0.0075 -4.0535
Dipole moment in unit cell = 0.0000 -0.0000 -5.3942 D
Electric field for dipole correction = -0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 6 -118089.2100 -118089.1889 -118089.1889 0.0026 -4.0586
Dipole moment in unit cell = 0.0000 -0.0000 -5.3836 D
Electric field for dipole correction = -0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 7 -118089.2101 -118089.1903 -118089.1903 0.0024 -4.0586
Dipole moment in unit cell = 0.0000 -0.0000 -5.5023 D
Electric field for dipole correction = -0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 8 -118089.2086 -118089.1960 -118089.1960 0.0018 -4.0441
Dipole moment in unit cell = 0.0000 -0.0000 -5.4959 D
Electric field for dipole correction = -0.000000 0.000000 0.001519 Ry/Bohr/e
siesta: 9 -118089.2086 -118089.1981 -118089.1981 0.0013 -4.0453
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: 10 -118089.2088 -118089.2026 -118089.2026 0.0005 -4.0500
Dipole moment in unit cell = 0.0000 -0.0000 -5.4639 D
Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: E_KS(eV) = -118089.2056
siesta: Atomic forces (eV/Ang):
1 0.060587 0.395374 0.322012
2 -0.111593 -0.307099 0.088284
3 0.026606 0.364181 0.196957
4 0.056942 0.194564 0.114223
5 -0.241226 -0.337622 0.220528
6 0.066231 0.355305 0.051212
7 -0.141637 -0.458321 -0.109421
8 0.223343 -0.123895 -0.158459
9 0.078419 -0.005932 0.144525
10 0.327738 -0.269317 0.098231
11 0.021742 0.174950 -0.086536
12 0.416123 0.190777 -0.218640
13 0.087151 0.313771 0.223069
14 0.141950 -0.148383 -0.185960
15 0.120529 -0.345602 0.321689
16 -0.374873 -0.161840 -0.096640
17 -0.149229 -0.316954 -0.108769
18 -0.094219 -0.300746 0.074437
19 0.044439 0.741816 -0.137230
20 0.216084 0.237540 -0.258501
21 0.173906 0.581036 -0.204229
22 -0.296047 0.369516 -0.207798
23 -0.046209 -0.409771 -0.040957
24 0.218020 0.254826 0.193051
25 0.184822 -0.085597 -0.132869
26 -0.132851 -0.168349 -0.130259
27 -0.034032 -0.142428 -0.131599
28 0.140542 -0.247364 -0.126109
29 -0.142991 0.133568 -0.304063
30 0.009082 -0.267345 -0.174648
31 0.051473 -0.013800 -0.041530
32 0.095034 0.115519 -0.055304
33 -0.030240 -0.041637 -0.079467
34 -0.034734 0.233658 -0.144380
35 -0.001953 -0.063872 -0.133376
36 0.034614 0.059068 -0.298091
37 -0.064600 -0.007615 0.108534
38 -0.025698 0.228878 0.126254
39 0.250928 -0.132757 0.388223
40 -0.019174 0.251443 0.102321
41 -0.094020 0.187698 0.236262
42 0.055998 0.228916 0.047662
43 0.162757 0.425195 0.094465
44 -0.014029 0.063049 0.016922
45 -0.017184 0.134570 0.159107
46 0.026751 0.152415 0.137973
47 -0.141225 0.333008 0.114418
48 -0.059789 0.011253 0.004003
49 -0.000008 0.153536 0.836676
50 0.001184 -0.048097 0.608811
51 -0.011287 -0.068678 -0.287210
52 -0.029429 -0.089449 0.393398
53 0.004888 -0.088056 -0.241028
54 0.027159 -0.076152 0.417726
55 -0.013153 0.277101 0.883509
56 0.279864 -0.002324 0.408382
57 0.008094 0.272590 0.833293
58 -0.271539 -0.020148 0.388912
59 -0.000857 0.168385 0.628175
60 -0.018655 -0.078406 0.620415
61 -0.010871 0.030281 0.052041
62 -0.014475 0.061013 -0.303063
63 -0.020864 0.034288 0.038551
64 -0.115294 0.107781 0.040383
65 0.039851 0.033123 0.053459
66 0.138360 0.119597 0.015460
67 0.008013 -0.281773 -0.385139
68 0.006176 0.014694 -0.115186
69 0.038877 -0.257597 -0.283909
70 -0.008408 0.221059 -0.228910
71 -0.046678 -0.241037 -0.291243
72 0.003976 0.221293 -0.222252
73 0.001564 0.018764 -0.010315
74 0.000891 -0.017194 0.116764
75 0.011976 0.011796 -0.016825
76 0.035805 -0.012668 0.095638
77 -0.009098 0.009856 -0.019300
78 -0.031725 -0.015962 0.089369
79 -0.002470 0.051546 0.081441
80 0.000006 -0.023906 0.030359
81 -0.014222 0.056100 0.116740
82 -0.004174 -0.042160 0.064223
83 0.018910 0.055229 0.118369
84 0.005641 -0.043737 0.069014
85 0.006382 -0.011434 0.071496
86 0.010802 0.078075 0.017233
87 -0.001185 0.004126 0.089535
88 -0.002620 0.083790 0.061243
89 -0.007320 -0.012140 0.078587
90 -0.011156 0.077716 0.024543
91 0.012851 -0.028476 -0.160995
92 0.011710 -0.004067 -0.122600
93 -0.000721 -0.033405 -0.180456
94 0.000134 -0.005253 -0.124553
95 -0.013040 -0.030538 -0.166620
96 -0.012371 0.001266 -0.118662
97 0.000030 0.032666 0.159654
98 0.000779 0.008929 0.177975
99 -0.001766 0.035646 0.165658
100 -0.002441 0.011869 0.182101
101 0.002331 0.034289 0.164754
102 0.003276 0.011177 0.182157
103 0.002369 -0.014597 0.043015
104 0.002316 -0.024463 0.021701
105 0.000954 -0.015085 0.037093
106 0.001585 -0.024275 0.014128
107 -0.002946 -0.013932 0.038647
108 -0.002746 -0.023512 0.018137
109 -0.002120 -0.172155 -0.167058
110 -0.001367 -0.164016 -0.181718
111 0.002317 -0.171091 -0.167518
112 0.001498 -0.163261 -0.181492
113 -0.001282 -0.169085 -0.169386
114 -0.001056 -0.162976 -0.183750
115 0.001183 0.057274 -0.210198
116 0.000729 0.080225 -0.205117
117 -0.002143 0.056801 -0.208678
118 -0.002779 0.078438 -0.205853
119 0.000654 0.053916 -0.207902
120 0.000180 0.079708 -0.201995
121 0.000387 0.070700 -0.342671
122 0.000243 0.062236 -0.337609
123 0.000090 0.071510 -0.336497
124 0.000312 0.063395 -0.333917
125 -0.000583 0.070070 -0.350472
126 -0.000332 0.060928 -0.348889
127 0.000025 -0.029437 -0.205395
128 0.000028 -0.030928 -0.207474
129 0.000049 -0.030207 -0.210278
130 -0.000039 -0.031184 -0.209685
131 -0.000063 -0.028305 -0.197087
132 -0.000056 -0.029293 -0.195866
133 -0.491963 -0.295348 -0.430268
134 -0.274630 -0.601359 -0.247791
----------------------------------------
Tot 0.258774 1.751264 -0.954539
----------------------------------------
Max 0.883509
Res 0.190938 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.741816 constrained
Stress-tensor-Voigt (kbar): -17.28 -15.71 -7.11 -0.12 0.66 -0.09
(Free)E + p*V (eV/cell) -118044.9786
Target enthalpy (eV/cell) -118089.2056
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 1.915 0.488 0.034 0.208 0.213 0.159 0.095 0.075 0.128
0.133 0.080 0.083 0.105 0.114
134 1.920 0.496 0.033 0.209 0.212 0.156 0.096 0.076 0.131
0.131 0.079 0.082 0.105 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.819 -0.023 1.739 1.759 1.727 -0.098 -0.090 -0.091
0.005 0.007 0.004 0.004 0.009
2 6.788 1.865 -0.038 1.683 1.871 1.668 -0.085 -0.138 -0.070
0.007 0.007 0.006 0.007 0.006
3 6.799 1.840 -0.031 1.621 1.933 1.707 -0.067 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.761 1.814 -0.020 1.776 1.758 1.675 -0.097 -0.089 -0.082
0.008 0.006 0.003 0.005 0.005
5 6.800 1.838 -0.030 1.617 1.933 1.712 -0.064 -0.147 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.772 1.817 -0.023 1.781 1.757 1.687 -0.099 -0.088 -0.085
0.008 0.006 0.003 0.005 0.005
7 6.779 1.853 -0.036 1.640 1.920 1.689 -0.077 -0.145 -0.094
0.006 0.007 0.003 0.006 0.007
8 6.781 1.860 -0.035 1.677 1.891 1.659 -0.089 -0.142 -0.069
0.007 0.006 0.004 0.006 0.005
9 6.773 1.821 -0.024 1.749 1.755 1.726 -0.101 -0.089 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.789 1.864 -0.038 1.685 1.872 1.666 -0.086 -0.138 -0.070
0.007 0.007 0.006 0.007 0.006
11 6.786 1.848 -0.032 1.628 1.915 1.703 -0.073 -0.146 -0.085
0.005 0.006 0.003 0.006 0.007
12 6.745 1.743 0.018 1.763 1.741 1.664 -0.058 -0.077 -0.069
0.004 0.004 0.005 0.004 0.003
25 6.784 1.886 -0.051 1.747 1.729 1.753 -0.109 -0.106 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.790 1.861 -0.041 1.730 1.743 1.763 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.785 1.886 -0.052 1.747 1.729 1.754 -0.109 -0.106 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.792 1.861 -0.042 1.732 1.744 1.762 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.797 1.862 -0.043 1.772 1.731 1.740 -0.104 -0.102 -0.093
0.006 0.008 0.006 0.007 0.006
30 6.800 1.863 -0.045 1.751 1.733 1.772 -0.102 -0.100 -0.103
0.006 0.007 0.005 0.008 0.006
31 6.790 1.862 -0.041 1.730 1.767 1.736 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.810 1.865 -0.047 1.766 1.807 1.708 -0.109 -0.111 -0.101
0.007 0.006 0.006 0.005 0.008
33 6.788 1.862 -0.040 1.730 1.767 1.733 -0.095 -0.108 -0.092
0.006 0.007 0.006 0.007 0.006
34 6.813 1.866 -0.048 1.764 1.810 1.711 -0.108 -0.111 -0.102
0.007 0.006 0.006 0.005 0.008
35 6.786 1.864 -0.041 1.727 1.771 1.726 -0.094 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.765 1.907 -0.057 1.780 1.718 1.699 -0.104 -0.104 -0.106
0.007 0.006 0.008 0.006 0.007
49 6.817 1.856 -0.043 1.771 1.733 1.774 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.816 1.855 -0.042 1.763 1.756 1.760 -0.104 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.837 1.856 -0.046 1.785 1.750 1.775 -0.110 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.856 -0.046 1.784 1.751 1.773 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.807 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.824 1.858 -0.044 1.773 1.748 1.770 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.807 1.856 -0.041 1.751 1.751 1.764 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.823 1.858 -0.044 1.773 1.746 1.771 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.820 1.854 -0.041 1.763 1.762 1.763 -0.104 -0.109 -0.103
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 -0.106
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 -0.105 -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 -0.044 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 1.768 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 -0.042 1.766 1.749 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 1.745 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 1.747 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 1.730 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 1.731 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 11.222 0.398 0.238 1.975 1.977 1.974 1.988 1.961 0.009
0.006 0.007 0.003 0.005 0.251 0.228 0.202
14 11.191 0.360 0.240 1.973 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.198 0.236 0.251
15 11.223 0.404 0.236 1.973 1.977 1.974 1.988 1.963 0.009
0.007 0.007 0.003 0.005 0.250 0.226 0.200
16 11.190 0.362 0.238 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.199 0.235 0.250
17 11.162 0.376 0.214 1.977 1.977 1.975 1.983 1.970 0.008
0.007 0.008 0.004 0.007 0.231 0.227 0.198
18 11.236 0.381 0.277 1.978 1.979 1.975 1.971 1.959 0.004
0.003 0.009 0.010 0.004 0.184 0.242 0.261
19 11.194 0.356 0.229 1.971 1.980 1.973 1.982 1.972 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.238
20 11.168 0.172 0.358 1.979 1.978 1.981 1.975 1.979 0.005
0.006 0.004 0.006 0.006 0.243 0.231 0.243
21 11.190 0.350 0.231 1.971 1.980 1.973 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.233 0.238
22 11.165 0.169 0.359 1.979 1.978 1.981 1.976 1.979 0.005
0.006 0.004 0.006 0.006 0.244 0.232 0.242
23 11.182 0.356 0.226 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.230 0.229 0.232
24 11.195 0.395 0.227 1.974 1.987 1.970 1.978 1.970 0.008
0.004 0.006 0.005 0.009 0.228 0.204 0.230
37 11.240 0.434 0.198 1.980 1.980 1.973 1.976 1.979 0.004
0.005 0.008 0.006 0.005 0.221 0.232 0.240
38 11.215 0.398 0.205 1.977 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.005 0.239 0.227 0.230
39 11.205 0.337 0.252 1.979 1.980 1.970 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.238
40 11.209 0.387 0.212 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.230
41 11.204 0.334 0.254 1.979 1.979 1.971 1.977 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.240
42 11.209 0.389 0.211 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.230
43 11.228 0.437 0.192 1.975 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.211 0.225 0.245
44 11.236 0.382 0.234 1.979 1.976 1.972 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.239 0.225
45 11.218 0.402 0.205 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.005 0.005 0.229 0.225 0.242
46 11.203 0.399 0.197 1.975 1.981 1.975 1.982 1.975 0.007
0.005 0.007 0.005 0.007 0.227 0.236 0.225
47 11.228 0.439 0.192 1.975 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.210 0.225 0.245
48 11.236 0.383 0.234 1.979 1.976 1.972 1.981 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.239 0.225
61 11.174 0.337 0.232 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.175 0.326 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.232
63 11.173 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 0.232
64 11.156 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.225 0.231
65 11.173 0.335 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 0.232
66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.226 0.232
67 11.177 0.335 0.236 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.230
69 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 0.225
70 11.178 0.343 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
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 0.225
72 11.178 0.343 0.231 1.976 1.980 1.974 1.980 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 11.169 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 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 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 = 1128.000
* Maximum dynamic memory allocated = 407 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.48538193 0.44528468 0.37970417 2 1 O
0.48267579 0.91977922 0.38174120 2 2 O
0.98464851 0.16134605 0.37967619 2 3 O
1.01368507 0.65978451 0.38272914 2 4 O
0.65173339 0.16410866 0.37964856 2 5 O
0.62250281 0.65963621 0.38279318 2 6 O
0.81799327 0.43668195 0.38110468 2 7 O
0.81708359 0.90668326 0.38192697 2 8 O
0.14866514 0.44507832 0.38004010 2 9 O
0.15242119 0.91986455 0.38171619 2 10 O
0.31806753 0.18016128 0.37976530 2 11 O
0.31737044 0.63272279 0.40873913 2 12 O
0.66196637 0.32504452 0.37342976 3 13 Zn
0.64621485 0.84708517 0.36884319 3 14 Zn
0.96917333 0.32368335 0.37325503 3 15 Zn
0.98993972 0.84713766 0.36884619 3 16 Zn
0.31785364 0.34331642 0.36838780 3 17 Zn
0.31782516 0.86762680 0.36538941 3 18 Zn
0.47908936 0.08626575 0.37012758 3 19 Zn
0.61374612 0.52175657 0.34886143 3 20 Zn
0.15688220 0.08661481 0.37015664 3 21 Zn
0.02094296 0.52042266 0.34903019 3 22 Zn
0.81758822 0.07786183 0.37088532 3 23 Zn
0.81747118 0.60792061 0.38080202 3 24 Zn
0.64691885 0.35299895 0.32783252 2 25 O
0.65376955 0.83857114 0.32520020 2 26 O
0.98657924 0.35338127 0.32783475 2 27 O
0.98094591 0.83894417 0.32527052 2 28 O
0.31716090 0.33294056 0.32573749 2 29 O
0.31785989 0.83169132 0.32437757 2 30 O
0.48437312 0.08546298 0.32416277 2 31 O
0.49251093 0.58399245 0.31957785 2 32 O
0.15108207 0.08430076 0.32416155 2 33 O
0.14210370 0.58409641 0.31991497 2 34 O
0.81747228 0.09500060 0.32458688 2 35 O
0.81644794 0.58671421 0.33049854 2 36 O
0.81738152 0.41975369 0.30940563 3 37 Zn
0.81758101 0.92803677 0.31033080 3 38 Zn
0.15904273 0.41090223 0.30745192 3 39 Zn
0.15059171 0.91685930 0.30959576 3 40 Zn
0.47505000 0.40860492 0.30754408 3 41 Zn
0.48472796 0.91897131 0.30969857 3 42 Zn
0.64863640 0.16772999 0.30991518 3 43 Zn
0.65937827 0.68128527 0.30746709 3 44 Zn
0.31742891 0.16291673 0.30946490 3 45 Zn
0.31757895 0.66573930 0.30915864 3 46 Zn
0.98693685 0.16699983 0.31004956 3 47 Zn
0.97627258 0.68153867 0.30765464 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
0.16255504 0.58735679 0.39509258 1 133 Al
0.47474272 0.58883435 0.39505561 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4464 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 -118089.2158 -118089.2082 -118089.2082 0.0192 -4.0689
Dipole moment in unit cell = 0.0000 -0.0000 -5.7091 D
Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e
siesta: 2 -118089.2169 -118089.2102 -118089.2102 0.0043 -4.0285
Dipole moment in unit cell = 0.0000 -0.0000 -5.6059 D
Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e
siesta: 3 -118089.2141 -118089.2103 -118089.2103 0.0069 -4.0440
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: 4 -118089.2146 -118089.2130 -118089.2130 0.0017 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -5.4385 D
Electric field for dipole correction = -0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 5 -118089.2147 -118089.2132 -118089.2132 0.0017 -4.0626
Dipole moment in unit cell = 0.0000 -0.0000 -5.4914 D
Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e
siesta: 6 -118089.2140 -118089.2134 -118089.2134 0.0005 -4.0578
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 -118089.2141 -118089.2136 -118089.2136 0.0003 -4.0586
Dipole moment in unit cell = 0.0000 -0.0000 -5.4854 D
Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: E_KS(eV) = -118089.2137
siesta: Atomic forces (eV/Ang):
1 0.126062 0.304416 0.264823
2 -0.097788 -0.276595 0.051410
3 0.012186 0.287946 0.182475
4 0.072843 0.175679 0.108533
5 -0.185695 -0.288213 0.202697
6 0.015761 0.330486 0.061027
7 -0.128120 -0.351087 -0.105181
8 0.183935 -0.120711 -0.147080
9 -0.008971 -0.030014 0.089207
10 0.277011 -0.246042 0.057764
11 0.014007 0.153784 -0.047327
12 0.357307 0.198572 -0.226018
13 0.023836 0.254071 0.267701
14 0.112356 -0.129705 -0.159595
15 0.116652 -0.305109 0.319917
16 -0.294999 -0.154280 -0.084399
17 -0.111593 -0.252188 -0.095426
18 -0.086563 -0.306011 0.072476
19 0.059986 0.622888 -0.125917
20 0.126184 0.276735 -0.212581
21 0.127970 0.471001 -0.179844
22 -0.203719 0.356554 -0.133511
23 -0.035904 -0.338912 -0.022336
24 0.172862 0.150158 0.144922
25 0.177680 -0.093059 -0.129594
26 -0.116330 -0.135284 -0.113890
27 -0.044542 -0.129840 -0.137159
28 0.122463 -0.200284 -0.108309
29 -0.101502 0.083138 -0.288448
30 0.010041 -0.203671 -0.144778
31 0.048528 0.001318 -0.042407
32 0.096778 0.087504 -0.059340
33 -0.028114 -0.028867 -0.076112
34 -0.037648 0.181019 -0.127911
35 -0.004713 -0.049674 -0.108867
36 0.049655 0.052791 -0.281526
37 -0.047138 -0.008333 0.062517
38 -0.018712 0.195292 0.112258
39 0.196071 -0.012512 0.344339
40 -0.018309 0.224944 0.061895
41 -0.067828 0.202319 0.218167
42 0.049375 0.227079 0.008190
43 0.140555 0.400425 0.077847
44 -0.015736 0.057477 -0.069139
45 -0.014072 0.089055 0.121417
46 0.011794 0.126226 0.094358
47 -0.123471 0.308423 0.098637
48 -0.060153 0.010204 -0.092947
49 -0.000650 0.148675 0.859162
50 0.000390 -0.044096 0.617827
51 -0.010522 -0.076814 -0.272419
52 -0.029780 -0.085662 0.414580
53 0.003555 -0.095921 -0.230159
54 0.028209 -0.074108 0.437737
55 -0.012201 0.276588 0.891396
56 0.281465 -0.000221 0.433895
57 0.007030 0.271711 0.840930
58 -0.276827 -0.017005 0.416170
59 -0.000672 0.174915 0.647207
60 -0.016366 -0.077830 0.618626
61 -0.010768 0.026780 0.048396
62 -0.012154 0.068358 -0.297890
63 -0.023437 0.028674 0.040532
64 -0.115247 0.116961 0.046292
65 0.042301 0.027392 0.054563
66 0.135947 0.127876 0.025558
67 0.006337 -0.281536 -0.393265
68 0.005457 0.010592 -0.112765
69 0.037226 -0.253134 -0.283786
70 -0.005507 0.211996 -0.223543
71 -0.043349 -0.238105 -0.291808
72 0.001757 0.214531 -0.219096
73 0.001473 0.019897 -0.008306
74 0.000458 -0.018946 0.113237
75 0.012327 0.013073 -0.015695
76 0.035948 -0.014820 0.093947
77 -0.009319 0.011258 -0.018322
78 -0.031455 -0.017940 0.086824
79 -0.002144 0.050764 0.082162
80 0.000117 -0.022488 0.028006
81 -0.014322 0.054628 0.117798
82 -0.004567 -0.040251 0.062173
83 0.018575 0.053901 0.120009
84 0.005937 -0.042160 0.067458
85 0.006722 -0.011231 0.070568
86 0.010592 0.077770 0.019591
87 -0.001289 0.004300 0.089177
88 -0.002896 0.083834 0.063133
89 -0.007557 -0.012085 0.077599
90 -0.010675 0.077369 0.026380
91 0.012907 -0.026770 -0.160984
92 0.011811 -0.005683 -0.122007
93 -0.000526 -0.031304 -0.180331
94 0.000332 -0.007081 -0.124483
95 -0.013303 -0.029024 -0.166993
96 -0.012664 -0.000340 -0.118180
97 0.000074 0.032696 0.159908
98 0.000855 0.008899 0.177121
99 -0.001856 0.035647 0.165988
100 -0.002418 0.011901 0.181154
101 0.002354 0.034333 0.165206
102 0.003194 0.011227 0.181307
103 0.002323 -0.015167 0.042814
104 0.002263 -0.023914 0.021410
105 0.000996 -0.015576 0.036964
106 0.001660 -0.023792 0.013812
107 -0.002948 -0.014455 0.038418
108 -0.002762 -0.023002 0.017753
109 -0.002181 -0.172501 -0.167214
110 -0.001371 -0.163733 -0.181358
111 0.002343 -0.171456 -0.167656
112 0.001455 -0.163008 -0.181073
113 -0.001239 -0.169421 -0.169594
114 -0.001012 -0.162722 -0.183272
115 0.001198 0.057594 -0.210210
116 0.000776 0.079974 -0.204870
117 -0.002119 0.057129 -0.208741
118 -0.002797 0.078205 -0.205656
119 0.000614 0.054195 -0.207871
120 0.000147 0.079505 -0.201753
121 0.000403 0.070608 -0.342638
122 0.000234 0.062294 -0.337763
123 0.000086 0.071410 -0.336485
124 0.000294 0.063466 -0.334060
125 -0.000604 0.069998 -0.350472
126 -0.000322 0.061002 -0.349068
127 0.000028 -0.029450 -0.205328
128 0.000027 -0.030903 -0.207439
129 0.000049 -0.030221 -0.210212
130 -0.000040 -0.031158 -0.209648
131 -0.000063 -0.028319 -0.197021
132 -0.000054 -0.029270 -0.195832
133 -0.405398 -0.243471 -0.396680
134 -0.249368 -0.510338 -0.239286
----------------------------------------
Tot 0.193773 1.684606 -1.025511
----------------------------------------
Max 0.891396
Res 0.179617 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.622888 constrained
Stress-tensor-Voigt (kbar): -17.29 -15.78 -7.06 -0.08 0.64 -0.08
(Free)E + p*V (eV/cell) -118044.9523
Target enthalpy (eV/cell) -118089.2137
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 1.915 0.488 0.034 0.208 0.213 0.159 0.095 0.075 0.128
0.133 0.080 0.083 0.104 0.114
134 1.919 0.495 0.033 0.209 0.212 0.156 0.095 0.076 0.131
0.131 0.079 0.083 0.105 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.819 -0.023 1.742 1.758 1.727 -0.099 -0.090 -0.091
0.005 0.007 0.004 0.004 0.009
2 6.786 1.865 -0.038 1.683 1.870 1.667 -0.086 -0.137 -0.070
0.007 0.007 0.006 0.007 0.006
3 6.798 1.840 -0.031 1.622 1.932 1.706 -0.067 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.760 1.814 -0.020 1.776 1.758 1.675 -0.097 -0.089 -0.082
0.008 0.006 0.003 0.005 0.005
5 6.799 1.839 -0.030 1.618 1.933 1.711 -0.064 -0.147 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.771 1.816 -0.023 1.780 1.757 1.685 -0.098 -0.089 -0.085
0.008 0.006 0.003 0.005 0.005
7 6.778 1.853 -0.035 1.641 1.920 1.686 -0.077 -0.145 -0.093
0.006 0.007 0.003 0.006 0.007
8 6.781 1.860 -0.035 1.677 1.891 1.660 -0.089 -0.141 -0.069
0.007 0.006 0.004 0.006 0.005
9 6.774 1.820 -0.024 1.750 1.754 1.727 -0.102 -0.089 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.787 1.865 -0.038 1.685 1.870 1.665 -0.086 -0.137 -0.069
0.007 0.007 0.006 0.007 0.006
11 6.788 1.848 -0.032 1.630 1.916 1.704 -0.073 -0.146 -0.085
0.005 0.006 0.003 0.006 0.007
12 6.743 1.743 0.018 1.764 1.741 1.662 -0.058 -0.077 -0.069
0.003 0.004 0.005 0.004 0.003
25 6.784 1.886 -0.051 1.748 1.729 1.753 -0.109 -0.106 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.791 1.861 -0.041 1.731 1.743 1.763 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.785 1.886 -0.052 1.747 1.729 1.754 -0.109 -0.106 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.793 1.861 -0.042 1.732 1.745 1.763 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.798 1.862 -0.043 1.773 1.732 1.740 -0.104 -0.103 -0.093
0.006 0.008 0.006 0.007 0.006
30 6.801 1.863 -0.045 1.751 1.733 1.772 -0.102 -0.101 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.790 1.862 -0.041 1.730 1.768 1.736 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.810 1.865 -0.047 1.767 1.807 1.708 -0.109 -0.110 -0.101
0.007 0.006 0.006 0.005 0.008
33 6.788 1.861 -0.040 1.730 1.768 1.733 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.812 1.866 -0.048 1.764 1.810 1.711 -0.108 -0.111 -0.102
0.007 0.006 0.006 0.005 0.008
35 6.787 1.864 -0.041 1.727 1.772 1.726 -0.094 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.765 1.906 -0.057 1.779 1.717 1.700 -0.104 -0.104 -0.106
0.007 0.006 0.008 0.006 0.007
49 6.816 1.856 -0.042 1.771 1.733 1.774 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.815 1.855 -0.042 1.763 1.756 1.760 -0.104 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.837 1.856 -0.046 1.785 1.750 1.774 -0.110 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.856 -0.046 1.784 1.751 1.773 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.807 1.856 -0.041 1.751 1.751 1.764 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.823 1.858 -0.044 1.772 1.748 1.770 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.807 1.856 -0.041 1.752 1.750 1.764 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.822 1.857 -0.044 1.772 1.746 1.770 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.820 1.854 -0.041 1.762 1.763 1.763 -0.104 -0.109 -0.103
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 -0.106
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 -0.105 -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 -0.105
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 -0.107 -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 1.768 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 -0.042 1.766 1.749 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 1.745 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 1.747 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 1.730 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 1.731 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 11.223 0.397 0.238 1.974 1.977 1.974 1.988 1.962 0.009
0.006 0.007 0.003 0.005 0.251 0.229 0.202
14 11.192 0.360 0.240 1.973 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.198 0.236 0.251
15 11.223 0.403 0.237 1.973 1.977 1.974 1.988 1.963 0.009
0.007 0.007 0.003 0.005 0.250 0.227 0.200
16 11.191 0.362 0.238 1.973 1.982 1.975 1.976 1.970 0.006
0.003 0.008 0.007 0.006 0.199 0.234 0.251
17 11.159 0.372 0.215 1.977 1.977 1.975 1.983 1.969 0.008
0.008 0.008 0.004 0.007 0.231 0.227 0.198
18 11.237 0.382 0.277 1.978 1.979 1.975 1.971 1.959 0.004
0.003 0.009 0.010 0.004 0.184 0.242 0.261
19 11.193 0.355 0.229 1.971 1.980 1.973 1.982 1.972 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.238
20 11.169 0.173 0.358 1.979 1.978 1.981 1.975 1.979 0.005
0.006 0.004 0.006 0.006 0.244 0.232 0.243
21 11.190 0.350 0.231 1.971 1.981 1.973 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.233 0.238
22 11.168 0.172 0.358 1.979 1.978 1.981 1.976 1.979 0.005
0.006 0.004 0.006 0.006 0.244 0.233 0.242
23 11.182 0.356 0.226 1.972 1.982 1.973 1.983 1.971 0.007
0.004 0.006 0.004 0.007 0.230 0.228 0.232
24 11.196 0.395 0.227 1.974 1.987 1.971 1.978 1.970 0.008
0.004 0.006 0.005 0.009 0.228 0.204 0.230
37 11.240 0.435 0.197 1.980 1.980 1.973 1.977 1.979 0.004
0.005 0.008 0.006 0.005 0.220 0.232 0.239
38 11.215 0.398 0.205 1.977 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.005 0.239 0.228 0.230
39 11.204 0.336 0.253 1.979 1.980 1.970 1.977 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.238
40 11.209 0.388 0.211 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.230
41 11.204 0.334 0.255 1.979 1.979 1.971 1.977 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.239
42 11.209 0.389 0.210 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.230
43 11.228 0.438 0.192 1.975 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.211 0.225 0.245
44 11.235 0.380 0.235 1.979 1.976 1.972 1.980 1.976 0.006
0.006 0.007 0.005 0.004 0.243 0.239 0.225
45 11.219 0.403 0.204 1.976 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.005 0.005 0.229 0.225 0.242
46 11.201 0.396 0.198 1.975 1.981 1.975 1.982 1.975 0.007
0.005 0.007 0.005 0.007 0.227 0.236 0.225
47 11.228 0.439 0.192 1.975 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.007 0.006 0.210 0.225 0.245
48 11.235 0.381 0.234 1.979 1.976 1.973 1.981 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.239 0.225
61 11.174 0.337 0.232 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.175 0.327 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.232
63 11.173 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 0.232
64 11.156 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.225 0.231
65 11.173 0.335 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 0.232
66 11.157 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.225 0.232
67 11.177 0.335 0.237 1.977 1.981 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.234 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.230
69 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 0.225
70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
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 0.225
72 11.178 0.343 0.231 1.976 1.980 1.974 1.980 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 0.322 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
88 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 11.169 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 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 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 = 1128.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0372
* Maximum dynamic memory allocated = 408 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.49040854 0.44383149 0.37993877 2 1 O
0.48177901 0.91806010 0.38148066 2 2 O
0.98427170 0.16102590 0.38016467 2 3 O
1.01434178 0.66037293 0.38289791 2 4 O
0.65212227 0.16237241 0.38013895 2 5 O
0.62162502 0.66141216 0.38294988 2 6 O
0.81741381 0.43687712 0.38054967 2 7 O
0.81770100 0.90505953 0.38167991 2 8 O
0.14332732 0.44352035 0.37991144 2 9 O
0.15391643 0.91827273 0.38144684 2 10 O
0.31799338 0.18081760 0.38002338 2 11 O
0.31926172 0.63488775 0.40756445 2 12 O
0.65997482 0.32532798 0.37448976 3 13 Zn
0.64599732 0.84670216 0.36857312 3 14 Zn
0.97049091 0.32141982 0.37431229 3 15 Zn
0.98997956 0.84600750 0.36869060 3 16 Zn
0.31819383 0.34386372 0.36793763 3 17 Zn
0.31730683 0.86538307 0.36526513 3 18 Zn
0.48065191 0.08743668 0.37015628 3 19 Zn
0.61972286 0.52417607 0.34874571 3 20 Zn
0.15618223 0.08722598 0.37020806 3 21 Zn
0.01603070 0.52232757 0.34920837 3 22 Zn
0.81758463 0.07659476 0.37101839 3 23 Zn
0.81784069 0.60776170 0.38199392 3 24 Zn
0.64850562 0.35238091 0.32771717 2 25 O
0.65339719 0.83877644 0.32497011 2 26 O
0.98577738 0.35322155 0.32760805 2 27 O
0.98128928 0.83904801 0.32509111 2 28 O
0.31780006 0.33154092 0.32509972 2 29 O
0.31803072 0.83296917 0.32409846 2 30 O
0.48494850 0.08627992 0.32416568 2 31 O
0.49370694 0.58404290 0.31980631 2 32 O
0.15068643 0.08463579 0.32410763 2 33 O
0.14164375 0.58423404 0.32028893 2 34 O
0.81733450 0.09620290 0.32466721 2 35 O
0.81772997 0.58704284 0.33007643 2 36 O
0.81747136 0.41922552 0.30920991 3 37 Zn
0.81763449 0.92969613 0.31039532 3 38 Zn
0.15898184 0.41338998 0.30784709 3 39 Zn
0.15013195 0.91872309 0.30937999 3 40 Zn
0.47585249 0.41129469 0.30784830 3 41 Zn
0.48530187 0.92157174 0.30942869 3 42 Zn
0.64884007 0.17138698 0.31000872 3 43 Zn
0.65902475 0.68196647 0.30695911 3 44 Zn
0.31728314 0.16190931 0.30931207 3 45 Zn
0.31735601 0.66567197 0.30909909 3 46 Zn
0.98687511 0.16988988 0.31018116 3 47 Zn
0.97663913 0.68213584 0.30702889 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
0.16094657 0.58586972 0.39417478 1 133 Al
0.47346362 0.58604538 0.39432977 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9329 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 -118089.4448 -118089.2227 -118089.2227 0.0332 -4.1021
Dipole moment in unit cell = 0.0000 -0.0000 -6.8800 D
Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 2 -118089.5319 -118089.3174 -118089.3174 0.0372 -3.9017
Dipole moment in unit cell = 0.0000 -0.0000 -5.9661 D
Electric field for dipole correction = -0.000000 0.000000 0.001649 Ry/Bohr/e
siesta: 3 -118089.4107 -118089.3036 -118089.3038 0.0148 -3.9946
Dipole moment in unit cell = 0.0000 -0.0000 -5.8316 D
Electric field for dipole correction = -0.000000 0.000000 0.001612 Ry/Bohr/e
siesta: 4 -118089.4079 -118089.3215 -118089.3215 0.0133 -4.0113
Dipole moment in unit cell = 0.0000 -0.0000 -5.1785 D
Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e
siesta: 5 -118089.4039 -118089.3599 -118089.3599 0.0068 -4.0891
Dipole moment in unit cell = 0.0000 -0.0000 -5.2516 D
Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e
siesta: 6 -118089.3993 -118089.3714 -118089.3714 0.0040 -4.0761
Dipole moment in unit cell = 0.0000 -0.0000 -5.3527 D
Electric field for dipole correction = -0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 7 -118089.3975 -118089.3808 -118089.3808 0.0043 -4.0598
Dipole moment in unit cell = 0.0000 -0.0000 -5.3161 D
Electric field for dipole correction = -0.000000 0.000000 0.001469 Ry/Bohr/e
siesta: 8 -118089.3968 -118089.3871 -118089.3871 0.0009 -4.0658
Dipole moment in unit cell = 0.0000 -0.0000 -5.3272 D
Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: 9 -118089.3967 -118089.3875 -118089.3875 0.0009 -4.0643
Dipole moment in unit cell = 0.0000 -0.0000 -5.3319 D
Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 10 -118089.3965 -118089.3923 -118089.3923 0.0004 -4.0654
Dipole moment in unit cell = 0.0000 -0.0000 -5.3309 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: E_KS(eV) = -118089.3926
siesta: Atomic forces (eV/Ang):
1 -0.178032 -0.144977 0.032518
2 0.037938 0.071793 -0.001544
3 -0.008170 -0.173292 0.243427
4 -0.351087 0.279974 0.023972
5 -0.011461 0.167000 0.196272
6 0.127917 -0.004897 0.055529
7 0.021052 -0.334602 -0.078453
8 0.073719 -0.080902 -0.104088
9 0.273437 -0.241360 0.076152
10 -0.148283 0.036177 0.080259
11 0.036408 0.220722 -0.139201
12 -0.676124 -0.162103 -0.450265
13 0.214620 -0.027321 -0.120636
14 0.036696 -0.052228 -0.239062
15 0.060509 0.201940 -0.174341
16 -0.072915 0.077819 -0.185215
17 -0.132689 -0.347328 -0.119659
18 0.175174 -0.122273 -0.030036
19 -0.131289 0.141292 -0.112606
20 0.296809 -0.112305 -0.178311
21 0.221288 0.176791 -0.179709
22 -0.389279 0.057322 -0.482282
23 0.005063 -0.224407 -0.051957
24 -0.059365 0.299220 0.446199
25 0.025590 -0.024464 -0.027349
26 -0.068051 -0.136113 -0.167765
27 0.075973 -0.116450 0.000183
28 0.087676 -0.222253 -0.149764
29 -0.127268 0.249509 -0.035427
30 0.014213 -0.293751 -0.228728
31 0.100514 0.122786 -0.008564
32 0.002258 0.207541 -0.002719
33 -0.091241 0.088406 0.002722
34 -0.028809 0.310250 -0.056083
35 0.010427 -0.047127 -0.091953
36 -0.009699 0.032875 -0.209150
37 -0.012115 0.016804 0.126744
38 -0.026603 0.042099 0.155198
39 0.177136 -0.464754 0.074900
40 0.035930 0.233469 0.226374
41 -0.074768 -0.054263 0.030675
42 -0.019807 -0.183537 0.202419
43 0.126663 0.143913 0.126543
44 0.016494 0.077229 0.276538
45 0.021572 0.224507 0.136383
46 0.072577 0.263748 0.170076
47 -0.134911 0.362331 0.146898
48 -0.033505 0.007151 0.377270
49 -0.006339 0.173933 0.765984
50 0.002399 -0.060468 0.614839
51 -0.007017 -0.041947 -0.119135
52 -0.032858 -0.090317 0.322216
53 0.009919 -0.063893 -0.129592
54 0.030356 -0.073161 0.334303
55 -0.009697 0.288670 0.883440
56 0.276263 -0.018305 0.272748
57 0.004211 0.275479 0.836923
58 -0.262073 -0.037011 0.212159
59 -0.000468 0.136159 0.601763
60 -0.016496 -0.091764 0.638988
61 -0.007920 0.039080 0.065336
62 -0.017898 0.021757 -0.329287
63 -0.011391 0.056140 0.034281
64 -0.133461 0.065852 0.010361
65 0.027469 0.053600 0.050819
66 0.159731 0.065240 -0.011970
67 0.000061 -0.266496 -0.336358
68 0.004683 0.024998 -0.104289
69 0.068368 -0.258670 -0.267510
70 -0.015462 0.265896 -0.242085
71 -0.066869 -0.243777 -0.288164
72 0.013373 0.260147 -0.232117
73 0.000779 0.014772 -0.018008
74 0.001135 -0.009040 0.132323
75 0.012196 0.007812 -0.021007
76 0.038855 -0.003514 0.099203
77 -0.008594 0.005598 -0.024984
78 -0.035026 -0.005347 0.091729
79 -0.001093 0.051302 0.072421
80 0.000476 -0.027246 0.037010
81 -0.016909 0.059994 0.107192
82 -0.003893 -0.049323 0.071435
83 0.020407 0.059102 0.110778
84 0.004905 -0.050260 0.076301
85 0.005884 -0.010210 0.076134
86 0.014585 0.077857 0.008471
87 -0.001717 0.005933 0.091998
88 -0.003032 0.082068 0.057540
89 -0.006285 -0.011306 0.082322
90 -0.014500 0.077650 0.016411
91 0.012993 -0.034381 -0.156398
92 0.012066 0.001911 -0.123705
93 -0.000084 -0.043020 -0.180055
94 0.000253 0.001751 -0.124645
95 -0.013820 -0.036570 -0.163386
96 -0.012846 0.006732 -0.120227
97 0.000156 0.031868 0.157423
98 0.000911 0.009494 0.178980
99 -0.001758 0.035088 0.163180
100 -0.003219 0.012170 0.184005
101 0.002174 0.033834 0.162588
102 0.003948 0.011449 0.184284
103 0.002237 -0.012453 0.042684
104 0.002273 -0.026269 0.022333
105 0.001161 -0.013409 0.035974
106 0.001692 -0.025855 0.014870
107 -0.003012 -0.012294 0.037389
108 -0.002843 -0.025150 0.018755
109 -0.002166 -0.170604 -0.166231
110 -0.001784 -0.165494 -0.182363
111 0.002264 -0.169579 -0.166584
112 0.001830 -0.164782 -0.182046
113 -0.001177 -0.167581 -0.168273
114 -0.000974 -0.164251 -0.185157
115 0.001496 0.056520 -0.209507
116 0.000808 0.080907 -0.205643
117 -0.002391 0.056095 -0.208124
118 -0.002786 0.079152 -0.206430
119 0.000588 0.053393 -0.207245
120 0.000107 0.080089 -0.202308
121 0.000422 0.070750 -0.343217
122 0.000356 0.062160 -0.337505
123 0.000067 0.071702 -0.337007
124 0.000281 0.063233 -0.333816
125 -0.000587 0.070156 -0.351066
126 -0.000413 0.060853 -0.348815
127 0.000021 -0.029331 -0.205217
128 0.000057 -0.030961 -0.207207
129 0.000046 -0.030075 -0.210088
130 -0.000043 -0.031218 -0.209431
131 -0.000054 -0.028202 -0.196910
132 -0.000080 -0.029332 -0.195603
133 0.595449 0.109657 0.240975
134 0.318354 0.101000 -0.148082
----------------------------------------
Tot 0.491215 1.048097 -0.905545
----------------------------------------
Max 0.883440
Res 0.174385 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.676124 constrained
Stress-tensor-Voigt (kbar): -17.05 -15.73 -7.13 0.21 0.19 0.08
(Free)E + p*V (eV/cell) -118045.3829
Target enthalpy (eV/cell) -118089.3926
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 1.927 0.491 0.034 0.205 0.216 0.157 0.095 0.076 0.134
0.136 0.082 0.080 0.106 0.116
134 1.918 0.481 0.035 0.204 0.217 0.159 0.095 0.075 0.130
0.136 0.083 0.082 0.107 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.782 1.821 -0.026 1.753 1.767 1.726 -0.103 -0.092 -0.092
0.005 0.007 0.004 0.005 0.009
2 6.784 1.865 -0.038 1.683 1.871 1.664 -0.087 -0.137 -0.069
0.007 0.007 0.005 0.007 0.006
3 6.802 1.840 -0.031 1.619 1.932 1.712 -0.064 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.772 1.817 -0.023 1.779 1.760 1.685 -0.099 -0.089 -0.086
0.008 0.006 0.003 0.005 0.005
5 6.799 1.839 -0.031 1.618 1.933 1.710 -0.066 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.761 1.815 -0.020 1.772 1.758 1.676 -0.097 -0.088 -0.082
0.008 0.006 0.003 0.005 0.005
7 6.782 1.855 -0.037 1.639 1.919 1.695 -0.078 -0.143 -0.096
0.006 0.007 0.003 0.006 0.008
8 6.784 1.860 -0.036 1.677 1.894 1.661 -0.089 -0.142 -0.070
0.007 0.006 0.004 0.006 0.005
9 6.778 1.823 -0.026 1.753 1.759 1.724 -0.103 -0.090 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.787 1.864 -0.038 1.684 1.873 1.666 -0.087 -0.138 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.783 1.850 -0.033 1.626 1.914 1.701 -0.072 -0.145 -0.085
0.005 0.006 0.003 0.006 0.007
12 6.729 1.744 0.019 1.753 1.732 1.654 -0.057 -0.074 -0.064
0.004 0.004 0.005 0.004 0.003
25 6.783 1.885 -0.051 1.741 1.734 1.753 -0.108 -0.106 -0.098
0.008 0.007 0.007 0.006 0.006
26 6.789 1.861 -0.041 1.727 1.743 1.765 -0.092 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.784 1.886 -0.051 1.742 1.735 1.751 -0.108 -0.106 -0.098
0.008 0.007 0.007 0.006 0.006
28 6.790 1.861 -0.041 1.730 1.742 1.764 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.799 1.862 -0.043 1.768 1.736 1.742 -0.103 -0.103 -0.094
0.006 0.008 0.006 0.007 0.006
30 6.796 1.863 -0.044 1.745 1.733 1.772 -0.101 -0.100 -0.103
0.006 0.007 0.005 0.008 0.006
31 6.791 1.862 -0.041 1.730 1.766 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.811 1.867 -0.048 1.765 1.808 1.710 -0.108 -0.111 -0.102
0.007 0.006 0.006 0.005 0.008
33 6.790 1.861 -0.041 1.730 1.767 1.735 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.813 1.867 -0.049 1.763 1.809 1.713 -0.107 -0.112 -0.103
0.007 0.006 0.006 0.005 0.008
35 6.786 1.864 -0.041 1.724 1.770 1.730 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.768 1.907 -0.058 1.784 1.723 1.695 -0.106 -0.105 -0.106
0.007 0.006 0.008 0.006 0.007
49 6.818 1.856 -0.043 1.771 1.735 1.775 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.815 1.855 -0.042 1.763 1.758 1.759 -0.104 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.782 1.751 1.773 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.782 1.752 1.772 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.807 1.856 -0.041 1.750 1.752 1.763 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.806 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.828 1.858 -0.045 1.776 1.746 1.774 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.820 1.854 -0.041 1.764 1.761 1.762 -0.104 -0.108 -0.103
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 -0.106
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 -0.105 -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 1.773 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 -0.044 1.771 1.765 1.768 -0.107 -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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.771 -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 11.217 0.402 0.233 1.975 1.978 1.973 1.989 1.963 0.009
0.006 0.007 0.002 0.006 0.249 0.225 0.201
14 11.191 0.360 0.239 1.973 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.199 0.236 0.250
15 11.215 0.404 0.235 1.974 1.978 1.973 1.989 1.962 0.009
0.007 0.007 0.002 0.005 0.246 0.225 0.199
16 11.190 0.361 0.239 1.973 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.198 0.236 0.250
17 11.174 0.392 0.209 1.978 1.977 1.975 1.983 1.970 0.008
0.007 0.008 0.005 0.006 0.230 0.229 0.197
18 11.231 0.376 0.278 1.978 1.979 1.974 1.971 1.958 0.005
0.003 0.009 0.010 0.004 0.183 0.243 0.261
19 11.196 0.361 0.225 1.972 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.232 0.232 0.237
20 11.166 0.169 0.359 1.979 1.978 1.981 1.975 1.979 0.005
0.006 0.004 0.006 0.007 0.244 0.231 0.243
21 11.193 0.358 0.227 1.972 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.232 0.237
22 11.158 0.162 0.361 1.979 1.979 1.981 1.976 1.979 0.005
0.006 0.004 0.006 0.006 0.243 0.229 0.242
23 11.181 0.357 0.225 1.972 1.982 1.973 1.983 1.971 0.007
0.004 0.006 0.004 0.007 0.230 0.228 0.230
24 11.202 0.408 0.224 1.974 1.987 1.970 1.979 1.970 0.009
0.004 0.005 0.005 0.010 0.226 0.198 0.232
37 11.237 0.423 0.205 1.980 1.980 1.973 1.976 1.979 0.004
0.005 0.008 0.006 0.005 0.222 0.233 0.241
38 11.217 0.403 0.202 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.239 0.227 0.230
39 11.206 0.340 0.249 1.978 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.239
40 11.208 0.384 0.213 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.231
41 11.204 0.336 0.252 1.978 1.980 1.972 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.232 0.236 0.239
42 11.207 0.386 0.212 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.228 0.230
43 11.228 0.436 0.191 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.214 0.225 0.244
44 11.232 0.376 0.238 1.979 1.976 1.971 1.981 1.976 0.006
0.006 0.007 0.006 0.004 0.243 0.239 0.224
45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.005 0.228 0.225 0.241
46 11.208 0.405 0.195 1.976 1.982 1.975 1.982 1.975 0.007
0.005 0.007 0.005 0.007 0.229 0.236 0.224
47 11.228 0.438 0.190 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.225 0.244
48 11.231 0.376 0.237 1.979 1.976 1.971 1.981 1.977 0.005
0.006 0.007 0.006 0.004 0.243 0.239 0.224
61 11.174 0.338 0.232 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
62 11.172 0.324 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
63 11.173 0.334 0.235 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.157 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.225 0.231
65 11.173 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 0.232
66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.233 0.226
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 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 0.233 0.232 0.225
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 11.170 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
88 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 0.231
89 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 0.230 0.233 0.232
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.227
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 11.169 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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 409 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.49035513 0.44384693 0.37993628 2 1 O
0.48178854 0.91807836 0.38148343 2 2 O
0.98427570 0.16102930 0.38015948 2 3 O
1.01433480 0.66036668 0.38289611 2 4 O
0.65211814 0.16239086 0.38013374 2 5 O
0.62163435 0.66139329 0.38294822 2 6 O
0.81741997 0.43687504 0.38055557 2 7 O
0.81769444 0.90507679 0.38168254 2 8 O
0.14338404 0.44353690 0.37991280 2 9 O
0.15390054 0.91828965 0.38144970 2 10 O
0.31799417 0.18081063 0.38002064 2 11 O
0.31924162 0.63486474 0.40757693 2 12 O
0.65999598 0.32532497 0.37447849 3 13 Zn
0.64599963 0.84670623 0.36857599 3 14 Zn
0.97047691 0.32144387 0.37430105 3 15 Zn
0.98997914 0.84601951 0.36869226 3 16 Zn
0.31819022 0.34385791 0.36794241 3 17 Zn
0.31731233 0.86540691 0.36526646 3 18 Zn
0.48063531 0.08742424 0.37015598 3 19 Zn
0.61965935 0.52415036 0.34874694 3 20 Zn
0.15618967 0.08721949 0.37020752 3 21 Zn
0.01608290 0.52230733 0.34920648 3 22 Zn
0.81758466 0.07660823 0.37101698 3 23 Zn
0.81783676 0.60776339 0.38198125 3 24 Zn
0.64848876 0.35238748 0.32771839 2 25 O
0.65340114 0.83877426 0.32497256 2 26 O
0.98578590 0.35322325 0.32761046 2 27 O
0.98128563 0.83904691 0.32509302 2 28 O
0.31779327 0.33155579 0.32510649 2 29 O
0.31802890 0.83295559 0.32410143 2 30 O
0.48494238 0.08627124 0.32416565 2 31 O
0.49369423 0.58404236 0.31980388 2 32 O
0.15069064 0.08463223 0.32410820 2 33 O
0.14164864 0.58423258 0.32028495 2 34 O
0.81733596 0.09619013 0.32466635 2 35 O
0.81771634 0.58703934 0.33008092 2 36 O
0.81747041 0.41923113 0.30921199 3 37 Zn
0.81763393 0.92967850 0.31039463 3 38 Zn
0.15898248 0.41336355 0.30784289 3 39 Zn
0.15013683 0.91870329 0.30938229 3 40 Zn
0.47584396 0.41126611 0.30784507 3 41 Zn
0.48529578 0.92154410 0.30943156 3 42 Zn
0.64883790 0.17134812 0.31000773 3 43 Zn
0.65902851 0.68195923 0.30696451 3 44 Zn
0.31728469 0.16192001 0.30931369 3 45 Zn
0.31735838 0.66567269 0.30909972 3 46 Zn
0.98687576 0.16985917 0.31017976 3 47 Zn
0.97663523 0.68212949 0.30703553 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
0.16096366 0.58588552 0.39418453 1 133 Al
0.47347721 0.58607501 0.39433749 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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)
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: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3965 -118089.3934 -118089.3934 0.0006 -4.0654
Dipole moment in unit cell = 0.0000 -0.0000 -5.3429 D
Electric field for dipole correction = -0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 2 -118089.3966 -118089.3965 -118089.3965 0.0011 -4.0620
Dipole moment in unit cell = 0.0000 -0.0000 -5.3367 D
Electric field for dipole correction = -0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: 3 -118089.3966 -118089.3948 -118089.3948 0.0003 -4.0640
Dipole moment in unit cell = 0.0000 -0.0000 -5.3291 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: E_KS(eV) = -118089.3961
siesta: Atomic forces (eV/Ang):
1 -0.173826 -0.140127 0.036850
2 0.036060 0.067166 -0.000956
3 -0.008078 -0.167360 0.243842
4 -0.345521 0.279582 0.025743
5 -0.012980 0.163701 0.197005
6 0.127637 0.002477 0.057050
7 0.019939 -0.336188 -0.078753
8 0.074751 -0.082117 -0.103399
9 0.268153 -0.240315 0.077838
10 -0.143812 0.031898 0.080409
11 0.036150 0.219872 -0.137898
12 -0.665291 -0.156220 -0.449980
13 0.212865 -0.027785 -0.120129
14 0.037463 -0.052477 -0.240574
15 0.065436 0.190768 -0.168619
16 -0.076392 0.075163 -0.185574
17 -0.132371 -0.346348 -0.119753
18 0.172811 -0.122820 -0.028197
19 -0.129384 0.147058 -0.112906
20 0.300649 -0.109347 -0.178037
21 0.220700 0.179566 -0.180192
22 -0.391032 0.060407 -0.479038
23 0.004441 -0.224581 -0.052778
24 -0.057650 0.298662 0.448717
25 0.027219 -0.024836 -0.026970
26 -0.069303 -0.136611 -0.167139
27 0.074692 -0.116102 0.000720
28 0.088668 -0.222645 -0.148809
29 -0.126632 0.247394 -0.038313
30 0.014125 -0.293399 -0.227169
31 0.099711 0.121791 -0.008993
32 0.003178 0.206763 -0.002887
33 -0.090229 0.087644 0.002140
34 -0.029221 0.309240 -0.056243
35 0.010073 -0.046677 -0.091221
36 -0.008775 0.032765 -0.209600
37 -0.012365 0.015674 0.125051
38 -0.027420 0.044470 0.154069
39 0.177805 -0.461928 0.076526
40 0.035928 0.235863 0.225637
41 -0.072070 -0.048481 0.028775
42 -0.019290 -0.179486 0.200475
43 0.126381 0.149143 0.125767
44 0.016079 0.077440 0.273910
45 0.021304 0.223455 0.136370
46 0.072010 0.262800 0.168332
47 -0.137210 0.367364 0.145082
48 -0.033418 0.006781 0.372719
49 -0.006382 0.174334 0.766649
50 0.002421 -0.060797 0.614404
51 -0.006144 -0.042286 -0.120057
52 -0.032888 -0.090743 0.322894
53 0.009041 -0.064262 -0.129963
54 0.030398 -0.073798 0.335144
55 -0.010206 0.288501 0.883358
56 0.276088 -0.017909 0.274465
57 0.004656 0.275322 0.836787
58 -0.262107 -0.036568 0.214238
59 -0.000406 0.137283 0.602945
60 -0.016314 -0.091714 0.638532
61 -0.007970 0.039125 0.065544
62 -0.017795 0.021906 -0.328880
63 -0.011387 0.055879 0.034337
64 -0.133186 0.066236 0.010408
65 0.027504 0.053320 0.050895
66 0.159364 0.065775 -0.011865
67 0.000117 -0.266708 -0.337070
68 0.004647 0.025036 -0.104094
69 0.067875 -0.258597 -0.267597
70 -0.015408 0.265554 -0.241732
71 -0.066437 -0.243736 -0.288226
72 0.013355 0.259904 -0.231872
73 0.000812 0.014623 -0.018160
74 0.001118 -0.009058 0.131951
75 0.012282 0.007780 -0.021274
76 0.038682 -0.003484 0.099052
77 -0.008714 0.005500 -0.025264
78 -0.034813 -0.005320 0.091578
79 -0.001087 0.051549 0.072484
80 0.000465 -0.027481 0.036985
81 -0.016846 0.060079 0.106931
82 -0.003819 -0.049341 0.071367
83 0.020348 0.059208 0.110486
84 0.004808 -0.050328 0.076218
85 0.005889 -0.010142 0.076368
86 0.014542 0.077813 0.008713
87 -0.001727 0.005963 0.092257
88 -0.003027 0.082045 0.057670
89 -0.006275 -0.011241 0.082557
90 -0.014460 0.077615 0.016640
91 0.012937 -0.034430 -0.156363
92 0.012091 0.001937 -0.123610
93 -0.000075 -0.043039 -0.179918
94 0.000250 0.001768 -0.124582
95 -0.013769 -0.036607 -0.163342
96 -0.012867 0.006747 -0.120126
97 0.000162 0.031843 0.157382
98 0.000897 0.009541 0.179018
99 -0.001783 0.035079 0.163151
100 -0.003205 0.012224 0.184005
101 0.002185 0.033840 0.162575
102 0.003947 0.011480 0.184288
103 0.002240 -0.012479 0.042747
104 0.002272 -0.026309 0.022352
105 0.001165 -0.013419 0.036002
106 0.001693 -0.025905 0.014922
107 -0.003011 -0.012291 0.037417
108 -0.002844 -0.025208 0.018797
109 -0.002165 -0.170578 -0.166246
110 -0.001788 -0.165495 -0.182408
111 0.002265 -0.169550 -0.166600
112 0.001832 -0.164781 -0.182097
113 -0.001178 -0.167561 -0.168295
114 -0.000973 -0.164251 -0.185203
115 0.001496 0.056538 -0.209515
116 0.000801 0.080906 -0.205671
117 -0.002392 0.056112 -0.208140
118 -0.002779 0.079153 -0.206457
119 0.000589 0.053417 -0.207221
120 0.000108 0.080086 -0.202345
121 0.000423 0.070808 -0.342730
122 0.000360 0.062254 -0.336998
123 0.000071 0.071755 -0.336511
124 0.000282 0.063310 -0.333314
125 -0.000590 0.070206 -0.350583
126 -0.000409 0.060943 -0.348302
127 0.000019 -0.029416 -0.205817
128 0.000059 -0.031044 -0.207804
129 0.000046 -0.030158 -0.210687
130 -0.000043 -0.031300 -0.210030
131 -0.000052 -0.028288 -0.197510
132 -0.000082 -0.029415 -0.196200
133 0.582938 0.103815 0.232037
134 0.312837 0.091806 -0.151139
----------------------------------------
Tot 0.492936 1.059930 -0.906371
----------------------------------------
Max 0.883358
Res 0.173921 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.665291 constrained
Stress-tensor-Voigt (kbar): -17.05 -15.73 -7.13 0.20 0.19 0.08
(Free)E + p*V (eV/cell) -118045.3758
Target enthalpy (eV/cell) -118089.3961
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 1.927 0.491 0.034 0.205 0.216 0.157 0.095 0.076 0.134
0.136 0.082 0.080 0.106 0.116
134 1.918 0.481 0.035 0.204 0.217 0.159 0.095 0.075 0.130
0.136 0.083 0.082 0.107 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.782 1.821 -0.026 1.753 1.767 1.726 -0.103 -0.092 -0.092
0.005 0.007 0.004 0.005 0.009
2 6.784 1.865 -0.038 1.683 1.870 1.664 -0.087 -0.137 -0.069
0.007 0.007 0.005 0.007 0.006
3 6.802 1.840 -0.031 1.619 1.932 1.712 -0.064 -0.147 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.772 1.817 -0.023 1.779 1.760 1.685 -0.099 -0.089 -0.086
0.008 0.006 0.003 0.005 0.005
5 6.799 1.839 -0.031 1.618 1.933 1.710 -0.066 -0.147 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.761 1.815 -0.020 1.772 1.758 1.676 -0.097 -0.088 -0.082
0.008 0.006 0.003 0.005 0.005
7 6.782 1.855 -0.037 1.639 1.919 1.695 -0.078 -0.143 -0.096
0.006 0.007 0.003 0.006 0.008
8 6.784 1.860 -0.036 1.677 1.894 1.661 -0.089 -0.142 -0.070
0.007 0.006 0.004 0.006 0.005
9 6.778 1.823 -0.026 1.753 1.759 1.724 -0.103 -0.090 -0.091
0.005 0.007 0.004 0.004 0.009
10 6.787 1.864 -0.038 1.684 1.873 1.666 -0.087 -0.138 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.783 1.850 -0.033 1.626 1.914 1.701 -0.072 -0.145 -0.085
0.005 0.006 0.003 0.006 0.007
12 6.729 1.744 0.019 1.754 1.732 1.654 -0.057 -0.074 -0.064
0.004 0.004 0.005 0.004 0.003
25 6.783 1.885 -0.051 1.741 1.734 1.752 -0.108 -0.106 -0.098
0.008 0.007 0.007 0.006 0.006
26 6.789 1.861 -0.041 1.727 1.743 1.765 -0.092 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.784 1.886 -0.051 1.742 1.735 1.751 -0.108 -0.106 -0.098
0.008 0.007 0.007 0.006 0.006
28 6.790 1.861 -0.041 1.730 1.742 1.764 -0.093 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.799 1.862 -0.043 1.768 1.736 1.742 -0.103 -0.103 -0.094
0.006 0.008 0.006 0.007 0.006
30 6.797 1.863 -0.044 1.745 1.733 1.772 -0.101 -0.100 -0.103
0.006 0.007 0.005 0.008 0.006
31 6.791 1.862 -0.041 1.730 1.766 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.811 1.867 -0.048 1.765 1.808 1.710 -0.108 -0.112 -0.102
0.007 0.006 0.006 0.005 0.008
33 6.790 1.861 -0.041 1.730 1.768 1.735 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.813 1.867 -0.049 1.763 1.809 1.713 -0.107 -0.112 -0.103
0.007 0.006 0.006 0.005 0.008
35 6.786 1.864 -0.041 1.724 1.770 1.729 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.768 1.907 -0.058 1.784 1.722 1.695 -0.106 -0.105 -0.106
0.007 0.006 0.008 0.006 0.007
49 6.818 1.856 -0.043 1.771 1.735 1.775 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.815 1.855 -0.042 1.763 1.757 1.759 -0.104 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.782 1.751 1.773 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.856 -0.045 1.782 1.752 1.772 -0.109 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.043 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.807 1.856 -0.041 1.750 1.752 1.763 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.806 1.856 -0.041 1.751 1.751 1.763 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.827 1.858 -0.045 1.776 1.746 1.774 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.762 1.762 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.820 1.854 -0.041 1.764 1.761 1.762 -0.104 -0.108 -0.103
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 -0.106
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 -0.105 -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 1.773 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 -0.044 1.771 1.765 1.768 -0.107 -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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.771 -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 11.217 0.402 0.233 1.975 1.978 1.973 1.989 1.963 0.009
0.006 0.007 0.002 0.006 0.249 0.225 0.201
14 11.191 0.360 0.239 1.973 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.199 0.236 0.250
15 11.214 0.404 0.235 1.974 1.978 1.973 1.989 1.962 0.009
0.007 0.007 0.002 0.005 0.246 0.225 0.199
16 11.190 0.361 0.239 1.973 1.982 1.975 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.198 0.236 0.250
17 11.174 0.392 0.209 1.978 1.977 1.975 1.983 1.970 0.008
0.007 0.008 0.005 0.007 0.230 0.229 0.197
18 11.230 0.376 0.278 1.978 1.979 1.974 1.971 1.958 0.005
0.003 0.009 0.010 0.004 0.183 0.243 0.261
19 11.196 0.361 0.225 1.972 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.232 0.232 0.237
20 11.166 0.169 0.359 1.979 1.978 1.981 1.975 1.979 0.005
0.006 0.004 0.006 0.007 0.244 0.231 0.243
21 11.193 0.358 0.227 1.972 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.232 0.237
22 11.158 0.162 0.361 1.979 1.979 1.981 1.976 1.979 0.005
0.006 0.004 0.006 0.006 0.243 0.229 0.242
23 11.181 0.357 0.225 1.972 1.982 1.973 1.983 1.971 0.007
0.004 0.006 0.004 0.007 0.230 0.228 0.230
24 11.202 0.408 0.224 1.974 1.987 1.970 1.979 1.970 0.009
0.004 0.005 0.005 0.010 0.226 0.198 0.232
37 11.237 0.423 0.205 1.980 1.980 1.973 1.976 1.979 0.004
0.005 0.008 0.006 0.005 0.222 0.233 0.241
38 11.217 0.403 0.202 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.239 0.227 0.230
39 11.206 0.340 0.249 1.978 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.236 0.239
40 11.208 0.384 0.213 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.229 0.231
41 11.204 0.335 0.252 1.978 1.980 1.972 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.232 0.236 0.239
42 11.207 0.386 0.212 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.228 0.230
43 11.228 0.436 0.191 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.214 0.225 0.244
44 11.232 0.376 0.238 1.979 1.976 1.971 1.981 1.976 0.006
0.006 0.007 0.006 0.004 0.243 0.239 0.224
45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.005 0.228 0.225 0.241
46 11.208 0.404 0.195 1.976 1.982 1.975 1.982 1.975 0.007
0.005 0.007 0.005 0.007 0.229 0.236 0.224
47 11.228 0.438 0.190 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.225 0.244
48 11.231 0.376 0.237 1.979 1.976 1.971 1.981 1.977 0.005
0.006 0.007 0.006 0.004 0.243 0.239 0.224
61 11.174 0.338 0.232 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
62 11.173 0.324 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
63 11.173 0.334 0.235 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.157 0.320 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.225 0.231
65 11.173 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 0.232
66 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.233 0.233 0.226
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.175 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.178 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 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 0.233 0.232 0.225
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 0.322 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
88 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 0.231
89 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 0.230 0.233 0.232
90 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
91 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
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 11.184 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 0.230 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 0.227
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 11.169 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 0.222
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 = 1128.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0368
* Maximum dynamic memory allocated = 409 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.49318720 0.44195786 0.38016546 2 1 O
0.48131476 0.91710179 0.38127924 2 2 O
0.98393174 0.15987589 0.38084711 2 3 O
1.01269144 0.66233525 0.38306001 2 4 O
0.65234017 0.16192236 0.38076389 2 5 O
0.62174653 0.66279031 0.38314215 2 6 O
0.81709286 0.43521121 0.38002399 2 7 O
0.81864168 0.90336819 0.38135985 2 8 O
0.14089781 0.44102504 0.37991058 2 9 O
0.15416853 0.91722176 0.38134111 2 10 O
0.31816187 0.18250959 0.38004806 2 11 O
0.31656570 0.63570765 0.40609509 2 12 O
0.65977200 0.32539574 0.37515305 3 13 Zn
0.64606381 0.84612438 0.36806262 3 14 Zn
0.97191156 0.32071077 0.37491242 3 15 Zn
0.98953373 0.84554498 0.36833734 3 16 Zn
0.31762967 0.34241354 0.36744088 3 17 Zn
0.31798632 0.86299542 0.36513412 3 18 Zn
0.48104572 0.08913083 0.37003616 3 19 Zn
0.62619096 0.52544476 0.34843259 3 20 Zn
0.15702082 0.08866557 0.37002067 3 21 Zn
0.00981692 0.52411772 0.34874206 3 22 Zn
0.81760956 0.07440800 0.37105420 3 23 Zn
0.81776508 0.60925279 0.38347492 3 24 Zn
0.64989478 0.35177182 0.32759456 2 25 O
0.65267880 0.83819631 0.32458282 2 26 O
0.98562702 0.35247170 0.32743474 2 27 O
0.98210617 0.83792521 0.32476584 2 28 O
0.31750143 0.33180161 0.32456136 2 29 O
0.31825009 0.83236640 0.32359791 2 30 O
0.48601256 0.08756556 0.32415659 2 31 O
0.49464587 0.58519848 0.31997824 2 32 O
0.14981964 0.08536664 0.32406889 2 33 O
0.14110804 0.58601014 0.32050548 2 34 O
0.81729143 0.09687471 0.32461406 2 35 O
0.81866044 0.58747235 0.32948811 2 36 O
0.81746328 0.41890429 0.30921698 3 37 Zn
0.81750458 0.93121151 0.31063892 3 38 Zn
0.16004401 0.41280669 0.30824715 3 39 Zn
0.15000272 0.92142936 0.30949832 3 40 Zn
0.47601968 0.41309985 0.30811833 3 41 Zn
0.48562259 0.92260062 0.30947375 3 42 Zn
0.64978481 0.17500286 0.31023898 3 43 Zn
0.65885336 0.68290824 0.30691367 3 44 Zn
0.31730400 0.16234210 0.30936635 3 45 Zn
0.31763382 0.66703972 0.30926531 3 46 Zn
0.98597188 0.17409510 0.31046499 3 47 Zn
0.97671239 0.68263137 0.30701737 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
0.16334627 0.58528770 0.39376168 1 133 Al
0.47443182 0.58439801 0.39358166 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 50
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.1832 D
Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.5603 -118089.2283 -118089.2283 0.0440 -4.2072
Dipole moment in unit cell = 0.0000 -0.0000 -8.4006 D
Electric field for dipole correction = -0.000000 0.000000 0.002322 Ry/Bohr/e
siesta: 2 -118089.8295 -118089.3532 -118089.3532 0.0470 -3.7348
Dipole moment in unit cell = 0.0000 -0.0000 -5.6837 D
Electric field for dipole correction = -0.000000 0.000000 0.001571 Ry/Bohr/e
siesta: 3 -118089.5099 -118089.3176 -118089.3293 0.0229 -4.0195
Dipole moment in unit cell = 0.0000 -0.0000 -5.7708 D
Electric field for dipole correction = -0.000000 0.000000 0.001595 Ry/Bohr/e
siesta: 4 -118089.5116 -118089.3272 -118089.3273 0.0219 -4.0093
Dipole moment in unit cell = 0.0000 -0.0000 -4.8881 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 5 -118089.5088 -118089.4468 -118089.4468 0.0069 -4.1130
Dipole moment in unit cell = 0.0000 -0.0000 -4.9177 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 6 -118089.5084 -118089.4483 -118089.4483 0.0066 -4.1091
Dipole moment in unit cell = 0.0000 -0.0000 -4.9577 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 7 -118089.5013 -118089.4815 -118089.4815 0.0036 -4.0957
Dipole moment in unit cell = 0.0000 -0.0000 -4.9525 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 8 -118089.5011 -118089.4822 -118089.4822 0.0034 -4.0970
Dipole moment in unit cell = 0.0000 -0.0000 -4.9889 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: 9 -118089.5001 -118089.4892 -118089.4892 0.0012 -4.0976
Dipole moment in unit cell = 0.0000 -0.0000 -4.9821 D
Electric field for dipole correction = -0.000000 0.000000 0.001377 Ry/Bohr/e
siesta: 10 -118089.5000 -118089.4932 -118089.4932 0.0006 -4.1004
Dipole moment in unit cell = 0.0000 -0.0000 -4.9900 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: 11 -118089.4998 -118089.4946 -118089.4946 0.0004 -4.0998
Dipole moment in unit cell = 0.0000 -0.0000 -4.9882 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: E_KS(eV) = -118089.4973
siesta: Atomic forces (eV/Ang):
1 -0.307514 -0.180228 -0.162305
2 0.233971 0.243005 -0.100927
3 -0.009403 -0.164747 0.109891
4 0.099020 -0.246334 0.159719
5 0.120356 0.168043 0.087939
6 0.233972 -0.168750 0.032081
7 0.089326 0.367314 0.000889
8 -0.270506 -0.054097 -0.062590
9 0.365864 0.204407 0.053386
10 -0.090923 0.181439 -0.113559
11 0.062663 -0.109712 -0.069561
12 0.844590 -0.056980 -0.221994
13 0.166382 -0.261875 0.016932
14 -0.038301 0.134036 -0.233686
15 0.109665 0.181666 -0.134029
16 0.245235 0.100537 -0.342714
17 -0.076170 -0.095851 0.019502
18 -0.104282 0.087712 -0.043936
19 -0.117280 -0.344127 -0.060126
20 0.301189 -0.305558 -0.068100
21 0.159746 -0.318021 -0.047938
22 -0.193171 -0.254753 -0.047270
23 -0.023759 -0.099159 0.007165
24 -0.012198 -0.081805 0.435248
25 -0.160081 0.067669 0.039614
26 0.049686 0.092174 -0.002168
27 0.101242 -0.064518 0.073947
28 -0.027528 0.134513 -0.052199
29 0.099274 0.170503 0.238576
30 -0.010476 -0.002466 0.013578
31 0.052482 0.111193 0.024604
32 0.022470 0.101174 0.171671
33 -0.073761 0.324207 0.093507
34 0.031644 0.004321 0.035279
35 0.034188 -0.014149 0.019556
36 -0.116155 -0.044781 -0.089922
37 0.039580 0.008412 -0.101342
38 0.068501 -0.280785 0.057962
39 -0.154922 -0.032237 -0.148139
40 0.038336 -0.233073 0.064804
41 0.028254 -0.259907 -0.102515
42 -0.107100 -0.253856 0.102789
43 0.020160 -0.113360 0.083579
44 0.025404 -0.054220 0.026878
45 0.051425 0.036911 -0.007569
46 -0.015065 0.205948 -0.037245
47 -0.056274 -0.160826 0.143808
48 0.022674 -0.049977 0.106798
49 -0.011764 0.170222 0.782792
50 -0.006893 -0.055372 0.678965
51 -0.000857 -0.042650 0.089124
52 -0.026843 -0.067011 0.358253
53 0.010491 -0.056686 0.022346
54 0.034221 -0.059163 0.360283
55 -0.006042 0.313681 0.921338
56 0.273317 -0.028458 0.278724
57 0.001389 0.300402 0.888205
58 -0.271032 -0.048505 0.193696
59 -0.000619 0.127671 0.643628
60 0.000371 -0.106639 0.674779
61 -0.005332 0.034178 0.081098
62 -0.002598 0.026905 -0.330281
63 0.004684 0.058099 0.039010
64 -0.149821 0.066616 -0.003255
65 0.009136 0.049266 0.050794
66 0.160903 0.056663 0.005251
67 -0.009916 -0.251040 -0.325398
68 -0.006620 0.023165 -0.084539
69 0.087810 -0.257862 -0.272137
70 -0.015818 0.271339 -0.219479
71 -0.073665 -0.252689 -0.297274
72 0.025162 0.278253 -0.230751
73 0.000029 0.014882 -0.023564
74 -0.001894 -0.009751 0.134264
75 0.011132 0.008709 -0.020342
76 0.041460 -0.003217 0.098375
77 -0.006711 0.007974 -0.027744
78 -0.034474 -0.004688 0.085043
79 0.001915 0.049110 0.073130
80 0.002208 -0.026746 0.035780
81 -0.018603 0.061845 0.102346
82 -0.003662 -0.049668 0.067083
83 0.019326 0.061554 0.110043
84 0.002897 -0.052416 0.076958
85 0.005013 -0.009963 0.079277
86 0.017014 0.078403 0.010744
87 -0.003120 0.005548 0.090928
88 -0.005125 0.081224 0.059785
89 -0.003996 -0.011884 0.084631
90 -0.014834 0.077487 0.014803
91 0.011241 -0.032808 -0.153517
92 0.010943 0.001574 -0.121631
93 0.001420 -0.044315 -0.180028
94 0.002135 0.002901 -0.122253
95 -0.013573 -0.036437 -0.163342
96 -0.013606 0.006057 -0.120040
97 0.000524 0.031857 0.157145
98 0.001381 0.009627 0.178109
99 -0.001661 0.035051 0.161947
100 -0.003674 0.012061 0.182962
101 0.001700 0.033931 0.162182
102 0.003960 0.011513 0.184138
103 0.001903 -0.012301 0.042279
104 0.001855 -0.026395 0.021641
105 0.001159 -0.013417 0.035920
106 0.001825 -0.025699 0.014957
107 -0.002671 -0.012500 0.036616
108 -0.002544 -0.025059 0.018137
109 -0.002129 -0.170402 -0.166126
110 -0.002039 -0.165365 -0.182118
111 0.001883 -0.169538 -0.166211
112 0.001730 -0.164842 -0.181370
113 -0.000826 -0.167559 -0.167686
114 -0.000626 -0.164229 -0.185045
115 0.001624 0.056409 -0.208965
116 0.000821 0.080796 -0.205156
117 -0.002219 0.056088 -0.207974
118 -0.002504 0.079148 -0.206375
119 0.000289 0.053516 -0.207140
120 -0.000180 0.079866 -0.202034
121 0.000421 0.070709 -0.343380
122 0.000429 0.062209 -0.337658
123 -0.000024 0.071696 -0.337233
124 0.000199 0.063202 -0.334042
125 -0.000499 0.070081 -0.351335
126 -0.000373 0.060897 -0.349046
127 0.000017 -0.029304 -0.205032
128 0.000074 -0.030918 -0.207023
129 0.000033 -0.030052 -0.209900
130 -0.000053 -0.031197 -0.209266
131 -0.000036 -0.028194 -0.196734
132 -0.000087 -0.029311 -0.195423
133 -1.070388 -0.234469 -0.528175
134 -0.182186 0.452659 0.134619
----------------------------------------
Tot 0.526338 -0.794644 -0.294028
----------------------------------------
Max 1.070388
Res 0.179941 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.070388 constrained
Stress-tensor-Voigt (kbar): -16.97 -15.47 -6.68 -0.20 -0.09 -0.09
(Free)E + p*V (eV/cell) -118046.3516
Target enthalpy (eV/cell) -118089.4973
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 1.930 0.488 0.034 0.204 0.219 0.160 0.099 0.073 0.128
0.140 0.084 0.078 0.108 0.116
134 1.925 0.485 0.034 0.200 0.220 0.158 0.096 0.074 0.133
0.139 0.086 0.076 0.107 0.116
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.781 1.820 -0.025 1.752 1.767 1.722 -0.102 -0.092 -0.090
0.005 0.007 0.003 0.005 0.009
2 6.779 1.865 -0.037 1.681 1.868 1.662 -0.087 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.797 1.842 -0.031 1.616 1.926 1.711 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.754 1.814 -0.019 1.770 1.762 1.664 -0.096 -0.089 -0.078
0.008 0.006 0.003 0.005 0.005
5 6.795 1.841 -0.031 1.617 1.929 1.710 -0.066 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.759 1.816 -0.020 1.769 1.758 1.674 -0.096 -0.088 -0.081
0.008 0.006 0.003 0.005 0.005
7 6.782 1.860 -0.040 1.643 1.911 1.697 -0.082 -0.140 -0.096
0.006 0.007 0.003 0.006 0.008
8 6.789 1.861 -0.037 1.678 1.895 1.664 -0.089 -0.142 -0.070
0.007 0.006 0.005 0.007 0.005
9 6.764 1.818 -0.022 1.736 1.762 1.717 -0.096 -0.090 -0.089
0.005 0.006 0.003 0.004 0.009
10 6.779 1.865 -0.037 1.680 1.868 1.663 -0.087 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
11 6.787 1.851 -0.034 1.628 1.912 1.704 -0.071 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.746 1.749 0.016 1.754 1.735 1.675 -0.059 -0.073 -0.070
0.004 0.004 0.005 0.004 0.004
25 6.786 1.885 -0.051 1.736 1.743 1.753 -0.108 -0.108 -0.098
0.008 0.007 0.007 0.006 0.006
26 6.796 1.860 -0.042 1.726 1.749 1.770 -0.092 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.789 1.885 -0.052 1.738 1.746 1.752 -0.108 -0.108 -0.098
0.008 0.007 0.007 0.006 0.006
28 6.794 1.860 -0.041 1.727 1.747 1.767 -0.092 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.809 1.863 -0.045 1.770 1.746 1.745 -0.104 -0.105 -0.094
0.007 0.008 0.006 0.007 0.006
30 6.798 1.862 -0.044 1.739 1.738 1.776 -0.099 -0.101 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.791 1.861 -0.041 1.730 1.767 1.739 -0.094 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.809 1.868 -0.048 1.762 1.809 1.708 -0.106 -0.113 -0.102
0.007 0.006 0.006 0.005 0.008
33 6.792 1.861 -0.041 1.728 1.770 1.740 -0.094 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.808 1.868 -0.048 1.762 1.810 1.706 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.005 0.008
35 6.788 1.863 -0.041 1.718 1.774 1.735 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.779 1.907 -0.060 1.788 1.739 1.695 -0.109 -0.108 -0.107
0.007 0.006 0.008 0.006 0.008
49 6.818 1.856 -0.043 1.771 1.734 1.775 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.814 1.855 -0.041 1.761 1.758 1.758 -0.104 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.831 1.856 -0.044 1.780 1.751 1.770 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.781 1.751 1.771 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.805 1.856 -0.040 1.749 1.752 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.804 1.856 -0.040 1.749 1.751 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.753 1.761 1.762 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.819 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102
0.007 0.007 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 1.774 1.761 1.770 -0.108 -0.105 -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 1.773 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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.747 1.771 -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 1.760 -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 11.211 0.399 0.233 1.974 1.978 1.972 1.989 1.963 0.009
0.006 0.006 0.002 0.006 0.247 0.223 0.201
14 11.194 0.362 0.239 1.974 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.199 0.237 0.251
15 11.211 0.406 0.232 1.974 1.978 1.973 1.989 1.962 0.009
0.006 0.006 0.002 0.006 0.245 0.223 0.199
16 11.189 0.356 0.241 1.973 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.200 0.237 0.250
17 11.177 0.390 0.213 1.978 1.976 1.976 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.230 0.230 0.198
18 11.236 0.383 0.274 1.977 1.978 1.975 1.971 1.959 0.005
0.003 0.009 0.010 0.004 0.182 0.243 0.263
19 11.201 0.369 0.221 1.972 1.982 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.232 0.231 0.237
20 11.171 0.170 0.358 1.979 1.979 1.982 1.975 1.978 0.006
0.006 0.004 0.006 0.007 0.244 0.231 0.245
21 11.200 0.367 0.222 1.972 1.981 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.232 0.231 0.236
22 11.163 0.170 0.355 1.979 1.979 1.982 1.975 1.979 0.006
0.006 0.004 0.006 0.006 0.242 0.230 0.243
23 11.185 0.363 0.222 1.972 1.981 1.974 1.983 1.972 0.007
0.005 0.006 0.004 0.007 0.230 0.228 0.231
24 11.206 0.429 0.218 1.974 1.988 1.970 1.979 1.970 0.009
0.004 0.005 0.005 0.010 0.225 0.188 0.232
37 11.233 0.407 0.215 1.979 1.980 1.973 1.977 1.978 0.003
0.005 0.007 0.006 0.005 0.222 0.235 0.241
38 11.217 0.408 0.200 1.977 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.238 0.227 0.227
39 11.205 0.340 0.249 1.977 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.237 0.238
40 11.203 0.382 0.213 1.978 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.229
41 11.203 0.337 0.250 1.978 1.980 1.972 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.237 0.238
42 11.205 0.384 0.212 1.978 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.229
43 11.225 0.431 0.191 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.243
44 11.223 0.360 0.247 1.979 1.975 1.971 1.981 1.976 0.006
0.006 0.007 0.005 0.004 0.243 0.241 0.222
45 11.211 0.394 0.208 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.005 0.227 0.226 0.241
46 11.205 0.399 0.198 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.229 0.238 0.223
47 11.228 0.435 0.189 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.006 0.006 0.215 0.226 0.243
48 11.221 0.358 0.247 1.979 1.975 1.971 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.240 0.223
61 11.174 0.339 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.171 0.323 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.158 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.335 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 0.232
66 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.227
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.177 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.177 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 11.170 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 0.321 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 0.231
89 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 0.230 0.233 0.232
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.227
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 11.169 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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 411 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.49277417 0.44223336 0.38013204 2 1 O
0.48138386 0.91724421 0.38130902 2 2 O
0.98398190 0.16004410 0.38074683 2 3 O
1.01293111 0.66204815 0.38303611 2 4 O
0.65230779 0.16199069 0.38067199 2 5 O
0.62173017 0.66258657 0.38311387 2 6 O
0.81714057 0.43545386 0.38010152 2 7 O
0.81850354 0.90361737 0.38140691 2 8 O
0.14126040 0.44139137 0.37991091 2 9 O
0.15412945 0.91737750 0.38135694 2 10 O
0.31813741 0.18226182 0.38004406 2 11 O
0.31695596 0.63558472 0.40631120 2 12 O
0.65980467 0.32538542 0.37505468 3 13 Zn
0.64605445 0.84620924 0.36813749 3 14 Zn
0.97170233 0.32081768 0.37482326 3 15 Zn
0.98959869 0.84561419 0.36838910 3 16 Zn
0.31771142 0.34262419 0.36751403 3 17 Zn
0.31788803 0.86334711 0.36515342 3 18 Zn
0.48098587 0.08888194 0.37005364 3 19 Zn
0.62523839 0.52525598 0.34847843 3 20 Zn
0.15689961 0.08845467 0.37004792 3 21 Zn
0.01073074 0.52385369 0.34880979 3 22 Zn
0.81760593 0.07472888 0.37104877 3 23 Zn
0.81777554 0.60903558 0.38325709 3 24 Zn
0.64968973 0.35186161 0.32761262 2 25 O
0.65278414 0.83828060 0.32463966 2 26 O
0.98565019 0.35258130 0.32746037 2 27 O
0.98198650 0.83808880 0.32481356 2 28 O
0.31754400 0.33176576 0.32464086 2 29 O
0.31821784 0.83245232 0.32367134 2 30 O
0.48585648 0.08737680 0.32415791 2 31 O
0.49450708 0.58502987 0.31995281 2 32 O
0.14994667 0.08525954 0.32407462 2 33 O
0.14118688 0.58575090 0.32047332 2 34 O
0.81729793 0.09677487 0.32462169 2 35 O
0.81852275 0.58740920 0.32957457 2 36 O
0.81746432 0.41895195 0.30921626 3 37 Zn
0.81752344 0.93098793 0.31060329 3 38 Zn
0.15988920 0.41288790 0.30818819 3 39 Zn
0.15002228 0.92103179 0.30948140 3 40 Zn
0.47599405 0.41283242 0.30807848 3 41 Zn
0.48557493 0.92244654 0.30946760 3 42 Zn
0.64964672 0.17446985 0.31020526 3 43 Zn
0.65887891 0.68276983 0.30692108 3 44 Zn
0.31730118 0.16228055 0.30935867 3 45 Zn
0.31759365 0.66684035 0.30924116 3 46 Zn
0.98610370 0.17347733 0.31042339 3 47 Zn
0.97670114 0.68255818 0.30702002 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
0.16299880 0.58537489 0.39382335 1 133 Al
0.47429260 0.58464258 0.39369189 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 51
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.0867 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.5056 -118089.5278 -118089.5278 0.0199 -4.0855
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: 2 -118089.5105 -118089.5053 -118089.5054 0.0043 -4.1256
Dipole moment in unit cell = 0.0000 -0.0000 -4.9114 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 3 -118089.5068 -118089.5141 -118089.5141 0.0071 -4.1098
Dipole moment in unit cell = 0.0000 -0.0000 -5.0712 D
Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 4 -118089.5050 -118089.5058 -118089.5058 0.0014 -4.0900
Dipole moment in unit cell = 0.0000 -0.0000 -5.0648 D
Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 5 -118089.5051 -118089.5056 -118089.5056 0.0012 -4.0909
Dipole moment in unit cell = 0.0000 -0.0000 -5.0325 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 6 -118089.5051 -118089.5048 -118089.5048 0.0005 -4.0949
Dipole moment in unit cell = 0.0000 -0.0000 -5.0409 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5048
siesta: Atomic forces (eV/Ang):
1 -0.281526 -0.176215 -0.141924
2 0.207146 0.221001 -0.087180
3 -0.010060 -0.165577 0.123633
4 0.037725 -0.162192 0.141978
5 0.102860 0.168394 0.098008
6 0.221574 -0.139925 0.034327
7 0.078080 0.270731 -0.009814
8 -0.221026 -0.060123 -0.068883
9 0.345448 0.139159 0.051809
10 -0.100077 0.163582 -0.086958
11 0.059310 -0.061428 -0.082545
12 0.604952 -0.082902 -0.249360
13 0.172675 -0.225855 -0.009967
14 -0.026941 0.107300 -0.254286
15 0.108111 0.177843 -0.154745
16 0.199481 0.093572 -0.320789
17 -0.084117 -0.131309 0.003488
18 -0.065293 0.086401 -0.043399
19 -0.118487 -0.287392 -0.065147
20 0.232396 -0.295209 -0.063834
21 0.167000 -0.250853 -0.068067
22 -0.146078 -0.211646 -0.112903
23 -0.019683 -0.101402 -0.000385
24 -0.016865 -0.041062 0.348079
25 -0.130867 0.053326 0.028711
26 0.032981 0.057813 -0.028044
27 0.096992 -0.076062 0.063120
28 -0.012029 0.082384 -0.067908
29 0.063648 0.181932 0.196244
30 -0.006695 -0.047438 -0.021768
31 0.059448 0.114209 0.018823
32 0.019018 0.117225 0.145732
33 -0.075991 0.288956 0.078330
34 0.023692 0.050834 0.019784
35 0.030574 -0.018737 0.003524
36 -0.099931 -0.033799 -0.101519
37 0.030823 0.012097 -0.068482
38 0.059437 -0.230601 0.078873
39 -0.102711 -0.094441 -0.124277
40 0.039782 -0.138481 0.087986
41 0.010864 -0.239027 -0.092016
42 -0.097643 -0.246573 0.117303
43 0.038485 -0.135141 0.088348
44 0.029200 -0.034834 0.062739
45 0.044068 0.061181 0.010136
46 0.003959 0.215354 -0.007050
47 -0.070997 -0.144623 0.145441
48 0.014612 -0.042559 0.148270
49 -0.011025 0.170829 0.780543
50 -0.005507 -0.056244 0.670250
51 -0.001602 -0.042543 0.061082
52 -0.027654 -0.070329 0.353216
53 0.010357 -0.057678 0.001164
54 0.033646 -0.061247 0.356857
55 -0.006594 0.310120 0.916468
56 0.273792 -0.026653 0.278339
57 0.001867 0.296828 0.881565
58 -0.269818 -0.046584 0.196775
59 -0.000690 0.128761 0.637986
60 -0.002019 -0.104373 0.669738
61 -0.005759 0.034725 0.078599
62 -0.004765 0.025977 -0.329885
63 0.002365 0.057812 0.038476
64 -0.147441 0.066483 -0.001412
65 0.011814 0.049875 0.050835
66 0.160657 0.058057 0.002625
67 -0.008426 -0.253338 -0.326930
68 -0.004993 0.023411 -0.087207
69 0.084773 -0.257794 -0.271614
70 -0.015788 0.270524 -0.222614
71 -0.072509 -0.251331 -0.295907
72 0.023457 0.275700 -0.230857
73 0.000177 0.014828 -0.022638
74 -0.001460 -0.009461 0.134012
75 0.011299 0.008536 -0.020348
76 0.041076 -0.003120 0.098553
77 -0.007015 0.007551 -0.027273
78 -0.034573 -0.004630 0.086103
79 0.001437 0.049452 0.073025
80 0.001939 -0.026950 0.036030
81 -0.018315 0.061575 0.103000
82 -0.003670 -0.049736 0.067791
83 0.019459 0.061207 0.110129
84 0.003179 -0.052216 0.076927
85 0.005126 -0.009940 0.078753
86 0.016654 0.078309 0.010271
87 -0.002922 0.005663 0.091018
88 -0.004817 0.081330 0.059317
89 -0.004307 -0.011748 0.084229
90 -0.014774 0.077490 0.014906
91 0.011500 -0.033076 -0.153859
92 0.011103 0.001634 -0.121906
93 0.001203 -0.044161 -0.179936
94 0.001867 0.002746 -0.122565
95 -0.013615 -0.036497 -0.163274
96 -0.013494 0.006156 -0.120032
97 0.000467 0.031800 0.157237
98 0.001299 0.009623 0.178369
99 -0.001682 0.034997 0.162194
100 -0.003609 0.012089 0.183228
101 0.001779 0.033867 0.162313
102 0.003961 0.011518 0.184283
103 0.001970 -0.012252 0.042458
104 0.001946 -0.026363 0.021856
105 0.001144 -0.013367 0.036019
106 0.001813 -0.025709 0.015071
107 -0.002714 -0.012421 0.036827
108 -0.002587 -0.025064 0.018343
109 -0.002134 -0.170482 -0.166149
110 -0.001999 -0.165464 -0.182167
111 0.001937 -0.169591 -0.166278
112 0.001745 -0.164910 -0.181489
113 -0.000875 -0.167610 -0.167781
114 -0.000677 -0.164308 -0.185079
115 0.001606 0.056464 -0.209036
116 0.000817 0.080867 -0.205246
117 -0.002245 0.056132 -0.207980
118 -0.002544 0.079207 -0.206402
119 0.000329 0.053545 -0.207135
120 -0.000132 0.079955 -0.202092
121 0.000421 0.070607 -0.343922
122 0.000411 0.062112 -0.338195
123 0.000001 0.071594 -0.337770
124 0.000211 0.063116 -0.334568
125 -0.000525 0.069992 -0.351857
126 -0.000378 0.060795 -0.349573
127 0.000017 -0.029212 -0.204372
128 0.000073 -0.030828 -0.206356
129 0.000034 -0.029959 -0.209242
130 -0.000052 -0.031104 -0.208596
131 -0.000037 -0.028100 -0.196073
132 -0.000086 -0.029218 -0.194753
133 -0.816184 -0.170303 -0.415734
134 -0.111230 0.401669 0.096806
----------------------------------------
Tot 0.544811 -0.622497 -0.519083
----------------------------------------
Max 0.916468
Res 0.167600 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.816184 constrained
Stress-tensor-Voigt (kbar): -16.98 -15.49 -6.74 -0.14 -0.05 -0.06
(Free)E + p*V (eV/cell) -118046.2568
Target enthalpy (eV/cell) -118089.5048
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 1.930 0.489 0.034 0.204 0.219 0.159 0.098 0.073 0.129
0.139 0.084 0.078 0.108 0.116
134 1.924 0.484 0.034 0.201 0.219 0.158 0.096 0.074 0.133
0.138 0.085 0.077 0.107 0.116
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.781 1.820 -0.025 1.752 1.767 1.722 -0.102 -0.092 -0.090
0.005 0.007 0.003 0.005 0.009
2 6.780 1.865 -0.037 1.682 1.868 1.662 -0.087 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.797 1.842 -0.031 1.617 1.927 1.711 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.757 1.814 -0.020 1.772 1.762 1.667 -0.096 -0.089 -0.079
0.008 0.006 0.003 0.005 0.005
5 6.795 1.841 -0.031 1.617 1.929 1.710 -0.066 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
6 6.760 1.816 -0.020 1.770 1.758 1.675 -0.096 -0.088 -0.082
0.008 0.006 0.003 0.005 0.005
7 6.782 1.859 -0.039 1.643 1.912 1.696 -0.081 -0.140 -0.096
0.006 0.007 0.003 0.006 0.008
8 6.788 1.860 -0.037 1.678 1.895 1.664 -0.089 -0.142 -0.070
0.007 0.006 0.005 0.007 0.005
9 6.766 1.819 -0.023 1.739 1.762 1.718 -0.097 -0.090 -0.089
0.005 0.007 0.003 0.004 0.009
10 6.780 1.865 -0.037 1.681 1.869 1.664 -0.087 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
11 6.786 1.851 -0.034 1.628 1.913 1.704 -0.071 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.744 1.748 0.016 1.754 1.734 1.671 -0.059 -0.073 -0.069
0.004 0.004 0.005 0.004 0.004
25 6.786 1.885 -0.051 1.737 1.742 1.753 -0.108 -0.108 -0.098
0.008 0.007 0.007 0.006 0.006
26 6.795 1.860 -0.042 1.726 1.748 1.770 -0.092 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.788 1.885 -0.051 1.739 1.744 1.752 -0.108 -0.108 -0.098
0.008 0.007 0.007 0.006 0.006
28 6.793 1.860 -0.041 1.728 1.747 1.767 -0.092 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.807 1.863 -0.045 1.770 1.745 1.744 -0.104 -0.105 -0.094
0.007 0.008 0.006 0.007 0.006
30 6.798 1.863 -0.044 1.740 1.737 1.775 -0.099 -0.101 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.791 1.861 -0.041 1.730 1.767 1.739 -0.094 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.809 1.868 -0.048 1.763 1.809 1.708 -0.107 -0.112 -0.102
0.007 0.006 0.006 0.005 0.008
33 6.792 1.861 -0.041 1.729 1.770 1.739 -0.094 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.809 1.868 -0.048 1.762 1.809 1.707 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.005 0.008
35 6.787 1.863 -0.041 1.719 1.773 1.735 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.777 1.907 -0.060 1.788 1.736 1.695 -0.109 -0.108 -0.107
0.007 0.006 0.008 0.006 0.008
49 6.818 1.856 -0.043 1.771 1.734 1.775 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.814 1.855 -0.041 1.762 1.758 1.758 -0.104 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.831 1.856 -0.044 1.780 1.751 1.771 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.751 1.771 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.805 1.856 -0.040 1.749 1.752 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.805 1.856 -0.040 1.750 1.751 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.761 1.762 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.819 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102
0.007 0.007 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 1.774 1.761 1.770 -0.108 -0.105 -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 1.773 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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.747 1.771 -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 1.731 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 11.212 0.400 0.233 1.974 1.978 1.973 1.989 1.963 0.009
0.006 0.006 0.002 0.006 0.248 0.224 0.201
14 11.194 0.362 0.239 1.974 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.199 0.237 0.251
15 11.211 0.406 0.233 1.974 1.978 1.973 1.989 1.962 0.009
0.006 0.006 0.002 0.006 0.245 0.223 0.199
16 11.189 0.356 0.241 1.973 1.982 1.975 1.975 1.969 0.006
0.003 0.008 0.008 0.006 0.200 0.237 0.250
17 11.177 0.390 0.212 1.978 1.976 1.976 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.230 0.230 0.198
18 11.235 0.382 0.275 1.977 1.978 1.975 1.971 1.959 0.005
0.003 0.009 0.010 0.004 0.183 0.243 0.263
19 11.200 0.368 0.221 1.972 1.982 1.974 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.232 0.231 0.237
20 11.170 0.170 0.359 1.979 1.979 1.982 1.975 1.979 0.006
0.006 0.004 0.006 0.007 0.244 0.231 0.245
21 11.198 0.365 0.223 1.972 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.231 0.236
22 11.162 0.169 0.356 1.979 1.979 1.982 1.975 1.979 0.006
0.006 0.004 0.006 0.006 0.243 0.230 0.243
23 11.184 0.362 0.222 1.972 1.981 1.974 1.983 1.972 0.007
0.004 0.006 0.004 0.007 0.230 0.228 0.231
24 11.206 0.425 0.219 1.974 1.987 1.970 1.979 1.970 0.009
0.004 0.005 0.005 0.010 0.225 0.190 0.232
37 11.233 0.409 0.213 1.979 1.980 1.973 1.977 1.978 0.004
0.005 0.007 0.006 0.005 0.222 0.234 0.241
38 11.217 0.407 0.200 1.977 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.238 0.227 0.228
39 11.205 0.340 0.249 1.977 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.232 0.237 0.238
40 11.204 0.382 0.213 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.229
41 11.203 0.337 0.251 1.978 1.980 1.972 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.237 0.238
42 11.205 0.385 0.212 1.978 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.229
43 11.226 0.432 0.191 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.243
44 11.224 0.362 0.246 1.979 1.975 1.971 1.981 1.976 0.006
0.006 0.007 0.005 0.004 0.243 0.241 0.222
45 11.211 0.394 0.208 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.005 0.227 0.226 0.241
46 11.205 0.400 0.197 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.229 0.238 0.223
47 11.228 0.435 0.189 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.243
48 11.222 0.361 0.245 1.979 1.976 1.971 1.980 1.976 0.005
0.006 0.007 0.005 0.004 0.243 0.240 0.223
61 11.174 0.339 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.172 0.323 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
63 11.173 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.158 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.335 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 0.232
66 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.226
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.176 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.176 0.344 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 11.170 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 0.321 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 0.231
89 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 0.230 0.233 0.232
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.227
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 11.169 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 0.222
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 = 1128.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0315
* Maximum dynamic memory allocated = 412 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.49305606 0.43997994 0.38011921 2 1 O
0.48230784 0.91771929 0.38105873 2 2 O
0.98367917 0.15836353 0.38138149 2 3 O
1.01200522 0.66257918 0.38332522 2 4 O
0.65308793 0.16254635 0.38123486 2 5 O
0.62315344 0.66283297 0.38329220 2 6 O
0.81738448 0.43570732 0.37971595 2 7 O
0.81782805 0.90210080 0.38109576 2 8 O
0.14160940 0.44035754 0.37997282 2 9 O
0.15371053 0.91748669 0.38117410 2 10 O
0.31861513 0.18313289 0.37996220 2 11 O
0.31874626 0.63574139 0.40496442 2 12 O
0.66069501 0.32424832 0.37551648 3 13 Zn
0.64593608 0.84636421 0.36746522 3 14 Zn
0.97336644 0.32123706 0.37506328 3 15 Zn
0.99049608 0.84577244 0.36774671 3 16 Zn
0.31680712 0.34091923 0.36716587 3 17 Zn
0.31796546 0.86210658 0.36500727 3 18 Zn
0.48055533 0.08857097 0.36988963 3 19 Zn
0.63123825 0.52461429 0.34817933 3 20 Zn
0.15849697 0.08815264 0.36983323 3 21 Zn
0.00544129 0.52401370 0.34834512 3 22 Zn
0.81750399 0.07264993 0.37107445 3 23 Zn
0.81762284 0.60986640 0.38473312 3 24 Zn
0.64988367 0.35170920 0.32756078 2 25 O
0.65247667 0.83817828 0.32433144 2 26 O
0.98612706 0.35165350 0.32741422 2 27 O
0.98249010 0.83773350 0.32450046 2 28 O
0.31772512 0.33289451 0.32449822 2 29 O
0.31833264 0.83178902 0.32329085 2 30 O
0.48696920 0.08888646 0.32417460 2 31 O
0.49529119 0.58645827 0.32025387 2 32 O
0.14887353 0.08729402 0.32414296 2 33 O
0.14095076 0.58726711 0.32065252 2 34 O
0.81745215 0.09715748 0.32458926 2 35 O
0.81857982 0.58753586 0.32903363 2 36 O
0.81764634 0.41878585 0.30913587 3 37 Zn
0.81779319 0.93085341 0.31087158 3 38 Zn
0.16001191 0.41200033 0.30832000 3 39 Zn
0.15016942 0.92221971 0.30967073 3 40 Zn
0.47618345 0.41286493 0.30815776 3 41 Zn
0.48521212 0.92189325 0.30964095 3 42 Zn
0.65054562 0.17632789 0.31047600 3 43 Zn
0.65893301 0.68325365 0.30696222 3 44 Zn
0.31758214 0.16289864 0.30940809 3 45 Zn
0.31781122 0.66893261 0.30934888 3 46 Zn
0.98503776 0.17569394 0.31080201 3 47 Zn
0.97684401 0.68268720 0.30718891 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
0.15972071 0.58405989 0.39301689 1 133 Al
0.47428849 0.58557485 0.39327937 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 52
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5740 D
Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6503 -118089.4991 -118089.4991 0.0426 -4.1781
Dipole moment in unit cell = 0.0000 -0.0000 -6.6045 D
Electric field for dipole correction = -0.000000 0.000000 0.001825 Ry/Bohr/e
siesta: 2 -118089.7272 -118089.5580 -118089.5580 0.0217 -3.8981
Dipole moment in unit cell = 0.0000 -0.0000 -5.6381 D
Electric field for dipole correction = -0.000000 0.000000 0.001558 Ry/Bohr/e
siesta: 3 -118089.6303 -118089.5514 -118089.5515 0.0207 -4.0252
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 -118089.6274 -118089.5680 -118089.5680 0.0140 -4.0431
Dipole moment in unit cell = 0.0000 -0.0000 -4.8185 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 5 -118089.6246 -118089.5953 -118089.5953 0.0065 -4.1220
Dipole moment in unit cell = 0.0000 -0.0000 -4.9434 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 6 -118089.6195 -118089.6048 -118089.6048 0.0030 -4.1098
Dipole moment in unit cell = 0.0000 -0.0000 -4.9537 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 7 -118089.6193 -118089.6080 -118089.6080 0.0034 -4.1103
Dipole moment in unit cell = 0.0000 -0.0000 -4.9574 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 8 -118089.6187 -118089.6118 -118089.6118 0.0008 -4.1137
Dipole moment in unit cell = 0.0000 -0.0000 -4.9605 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 9 -118089.6187 -118089.6119 -118089.6119 0.0008 -4.1133
Dipole moment in unit cell = 0.0000 -0.0000 -4.9538 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 10 -118089.6186 -118089.6155 -118089.6155 0.0005 -4.1144
Dipole moment in unit cell = 0.0000 -0.0000 -4.9547 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 11 -118089.6186 -118089.6162 -118089.6162 0.0003 -4.1138
Dipole moment in unit cell = 0.0000 -0.0000 -4.9530 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: E_KS(eV) = -118089.6170
siesta: Atomic forces (eV/Ang):
1 -0.200183 0.333447 -0.073333
2 -0.002251 0.120940 -0.194411
3 0.095237 0.191420 -0.023573
4 -0.256518 -0.099426 0.032425
5 -0.016953 -0.341606 0.025120
6 0.234319 -0.147027 0.007479
7 0.154755 0.506709 -0.024775
8 0.021295 -0.130955 -0.118813
9 0.116364 -0.086091 -0.151517
10 0.079808 0.096182 -0.179964
11 0.026426 -0.428420 0.012284
12 -0.729346 -0.025922 -0.244269
13 -0.040096 -0.003324 0.072981
14 -0.093362 0.003996 0.020243
15 0.061133 -0.349239 0.026287
16 0.071547 0.114484 -0.123499
17 0.152580 0.125629 0.073448
18 -0.032292 0.091515 0.089416
19 0.109497 -0.056084 0.054941
20 -0.187588 -0.323407 0.081029
21 -0.000267 -0.077780 0.100813
22 -0.055559 -0.279345 0.031913
23 -0.023723 -0.057701 0.083508
24 -0.021315 -0.073299 0.261585
25 -0.068600 0.083761 0.013078
26 0.086259 0.173675 0.063919
27 0.007297 0.028486 0.119910
28 -0.017388 0.250722 0.050162
29 0.076950 0.038103 0.242117
30 -0.074555 0.317179 0.256860
31 -0.054059 -0.104142 0.005910
32 0.023885 -0.067137 0.183384
33 0.057773 0.128370 0.066156
34 0.000809 -0.222426 0.143329
35 -0.000861 -0.119097 0.087305
36 -0.056988 -0.064398 -0.101900
37 0.009782 -0.063154 -0.188060
38 0.006248 -0.106134 -0.104657
39 -0.186960 0.296615 -0.197708
40 0.025584 -0.202989 -0.100634
41 0.093097 0.000292 -0.089911
42 -0.036240 0.064423 -0.067105
43 -0.043581 0.022043 0.056816
44 -0.041685 -0.152062 -0.139905
45 0.028429 -0.035972 -0.060237
46 0.004739 -0.082385 -0.198600
47 0.037448 -0.065830 0.050448
48 0.051201 -0.112087 -0.215769
49 -0.003920 0.165956 0.783921
50 -0.004026 -0.062330 0.734819
51 -0.004441 -0.041916 0.155037
52 -0.017504 -0.056267 0.445307
53 0.010499 -0.053461 0.059821
54 0.023323 -0.058218 0.431857
55 -0.004340 0.331358 0.944448
56 0.276298 -0.027609 0.295227
57 0.000484 0.318837 0.922643
58 -0.274532 -0.046612 0.261109
59 -0.001126 0.131753 0.676759
60 0.001668 -0.101253 0.693889
61 -0.003106 0.037322 0.102745
62 0.001438 0.046867 -0.329187
63 0.024725 0.058996 0.052249
64 -0.151049 0.072907 0.005555
65 -0.012934 0.056709 0.059060
66 0.158988 0.066603 0.016488
67 -0.008068 -0.248578 -0.332720
68 -0.005965 0.024203 -0.091473
69 0.092667 -0.282615 -0.284259
70 -0.025038 0.269190 -0.210367
71 -0.080023 -0.274417 -0.303538
72 0.033338 0.283953 -0.226012
73 -0.000306 0.013644 -0.032084
74 -0.002460 -0.012612 0.135060
75 0.008190 0.008854 -0.020954
76 0.040718 -0.004664 0.098833
77 -0.003446 0.007936 -0.028764
78 -0.033144 -0.006719 0.085350
79 0.001772 0.049253 0.077740
80 0.001524 -0.026807 0.035817
81 -0.018148 0.066045 0.101467
82 -0.001048 -0.050185 0.064657
83 0.019098 0.065454 0.110166
84 0.001065 -0.053181 0.074388
85 0.002459 -0.011782 0.083653
86 0.016755 0.080013 0.012510
87 -0.003285 0.003150 0.089625
88 -0.005184 0.081915 0.060073
89 -0.001273 -0.013933 0.088369
90 -0.014534 0.079189 0.015786
91 0.009321 -0.032361 -0.154598
92 0.009874 0.001550 -0.121381
93 0.001702 -0.044699 -0.181227
94 0.002126 0.005120 -0.119637
95 -0.011933 -0.035899 -0.164251
96 -0.012521 0.005952 -0.119399
97 0.000528 0.032470 0.157450
98 0.001406 0.009436 0.178356
99 -0.001134 0.035499 0.161146
100 -0.003570 0.011675 0.182979
101 0.001094 0.034461 0.161513
102 0.003820 0.011140 0.184109
103 0.001880 -0.012173 0.042154
104 0.001849 -0.026781 0.020528
105 0.000807 -0.013420 0.036456
106 0.001523 -0.025727 0.014688
107 -0.002267 -0.012497 0.037024
108 -0.002252 -0.025092 0.017817
109 -0.001743 -0.170526 -0.165956
110 -0.001871 -0.165103 -0.182191
111 0.001446 -0.169665 -0.166024
112 0.001564 -0.164641 -0.181438
113 -0.000773 -0.167887 -0.166936
114 -0.000619 -0.164193 -0.185136
115 0.001395 0.055959 -0.208822
116 0.000527 0.081220 -0.204894
117 -0.001937 0.055646 -0.207886
118 -0.002179 0.079554 -0.206115
119 0.000236 0.053266 -0.207485
120 -0.000211 0.080207 -0.201997
121 0.000325 0.070831 -0.343314
122 0.000373 0.062081 -0.337543
123 -0.000026 0.071844 -0.337246
124 0.000202 0.063015 -0.334005
125 -0.000397 0.070223 -0.351291
126 -0.000323 0.060752 -0.348917
127 0.000001 -0.029299 -0.205133
128 0.000076 -0.030940 -0.207106
129 0.000031 -0.030066 -0.210004
130 -0.000053 -0.031246 -0.209359
131 -0.000018 -0.028191 -0.196837
132 -0.000088 -0.029336 -0.195502
133 0.459166 0.224169 0.070749
134 0.413577 -0.418086 -0.381291
----------------------------------------
Tot 0.299142 -0.654262 0.091339
----------------------------------------
Max 0.944448
Res 0.172626 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.729346 constrained
Stress-tensor-Voigt (kbar): -16.89 -15.61 -6.52 0.01 0.07 0.05
(Free)E + p*V (eV/cell) -118046.5874
Target enthalpy (eV/cell) -118089.6170
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 1.932 0.485 0.034 0.201 0.223 0.157 0.097 0.072 0.134
0.140 0.087 0.074 0.110 0.118
134 1.929 0.479 0.035 0.204 0.224 0.159 0.098 0.071 0.128
0.141 0.087 0.074 0.111 0.118
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.815 -0.020 1.732 1.766 1.715 -0.094 -0.091 -0.088
0.005 0.006 0.003 0.004 0.009
2 6.778 1.866 -0.037 1.680 1.865 1.664 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.785 1.845 -0.031 1.610 1.919 1.709 -0.064 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.765 1.816 -0.021 1.772 1.761 1.675 -0.096 -0.088 -0.082
0.008 0.006 0.003 0.005 0.005
5 6.791 1.842 -0.030 1.613 1.923 1.713 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.761 1.815 -0.020 1.772 1.760 1.672 -0.096 -0.088 -0.081
0.008 0.006 0.003 0.005 0.005
7 6.782 1.863 -0.042 1.648 1.901 1.700 -0.084 -0.137 -0.098
0.006 0.007 0.003 0.007 0.008
8 6.789 1.862 -0.038 1.679 1.891 1.666 -0.089 -0.142 -0.071
0.007 0.006 0.005 0.007 0.005
9 6.772 1.818 -0.022 1.744 1.765 1.719 -0.099 -0.091 -0.088
0.005 0.007 0.003 0.004 0.009
10 6.778 1.866 -0.037 1.680 1.864 1.663 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
11 6.790 1.851 -0.034 1.630 1.910 1.707 -0.070 -0.144 -0.087
0.005 0.006 0.004 0.006 0.007
12 6.743 1.744 0.018 1.757 1.734 1.672 -0.060 -0.071 -0.070
0.004 0.004 0.004 0.003 0.004
25 6.790 1.886 -0.052 1.735 1.749 1.753 -0.108 -0.109 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.804 1.860 -0.043 1.731 1.755 1.771 -0.093 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.792 1.885 -0.052 1.737 1.750 1.755 -0.109 -0.109 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.802 1.860 -0.043 1.731 1.753 1.770 -0.093 -0.106 -0.104
0.006 0.007 0.006 0.008 0.006
29 6.815 1.863 -0.046 1.775 1.750 1.745 -0.106 -0.106 -0.094
0.007 0.008 0.006 0.007 0.006
30 6.805 1.862 -0.045 1.739 1.745 1.778 -0.099 -0.104 -0.106
0.006 0.007 0.005 0.008 0.006
31 6.789 1.861 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.803 1.868 -0.047 1.760 1.810 1.702 -0.106 -0.113 -0.101
0.007 0.006 0.005 0.005 0.008
33 6.792 1.861 -0.041 1.729 1.770 1.740 -0.095 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.802 1.868 -0.047 1.761 1.808 1.701 -0.106 -0.113 -0.100
0.007 0.006 0.005 0.005 0.008
35 6.789 1.863 -0.041 1.716 1.777 1.737 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.789 1.905 -0.062 1.790 1.753 1.698 -0.111 -0.111 -0.109
0.008 0.006 0.008 0.006 0.008
49 6.818 1.856 -0.043 1.773 1.732 1.776 -0.105 -0.099 -0.106
0.007 0.007 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.761 1.758 1.757 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.856 -0.044 1.780 1.749 1.770 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.781 1.750 1.771 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.747 1.753 1.761 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.802 1.856 -0.040 1.747 1.752 1.760 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.754 1.759 1.763 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.818 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102
0.007 0.007 0.006 0.007 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 1.774 1.761 1.770 -0.108 -0.105 -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 1.773 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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.771 -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 1.731 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 11.209 0.399 0.234 1.974 1.978 1.972 1.989 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.222 0.202
14 11.192 0.355 0.242 1.974 1.982 1.976 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.200 0.236 0.252
15 11.217 0.414 0.229 1.975 1.978 1.973 1.989 1.963 0.009
0.006 0.006 0.002 0.006 0.247 0.220 0.199
16 11.189 0.355 0.241 1.974 1.982 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.199 0.236 0.251
17 11.169 0.377 0.219 1.978 1.976 1.976 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.230 0.230 0.199
18 11.239 0.388 0.271 1.977 1.979 1.975 1.971 1.961 0.005
0.003 0.009 0.010 0.004 0.181 0.241 0.264
19 11.204 0.371 0.220 1.973 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.004 0.007 0.233 0.231 0.237
20 11.172 0.175 0.354 1.980 1.979 1.983 1.976 1.978 0.006
0.006 0.004 0.006 0.007 0.244 0.231 0.246
21 11.204 0.369 0.222 1.972 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.238
22 11.168 0.170 0.357 1.979 1.979 1.982 1.976 1.978 0.006
0.006 0.004 0.006 0.007 0.243 0.230 0.246
23 11.191 0.368 0.221 1.973 1.981 1.974 1.983 1.972 0.007
0.005 0.006 0.004 0.007 0.231 0.228 0.232
24 11.198 0.432 0.218 1.974 1.988 1.969 1.980 1.970 0.010
0.004 0.004 0.005 0.011 0.224 0.180 0.231
37 11.234 0.401 0.220 1.979 1.980 1.973 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.222 0.236 0.241
38 11.213 0.405 0.201 1.977 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.237 0.227 0.226
39 11.204 0.341 0.249 1.977 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.236 0.237
40 11.203 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.230 0.227
41 11.202 0.340 0.249 1.978 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.236 0.237
42 11.203 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.228
43 11.223 0.426 0.193 1.975 1.979 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.226 0.243
44 11.218 0.351 0.251 1.979 1.975 1.972 1.981 1.975 0.006
0.006 0.007 0.005 0.004 0.243 0.241 0.223
45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.227 0.241
46 11.200 0.392 0.201 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.228 0.238 0.223
47 11.223 0.427 0.193 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.006 0.006 0.215 0.227 0.243
48 11.216 0.349 0.251 1.979 1.975 1.972 1.980 1.975 0.005
0.005 0.007 0.005 0.004 0.243 0.241 0.223
61 11.175 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.171 0.323 0.242 1.976 1.980 1.972 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.158 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.159 0.324 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.226
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.177 0.346 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.177 0.344 0.229 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
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 11.170 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 0.321 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 0.231
89 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 0.230 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 0.371 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 0.212 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 11.184 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 0.230 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 0.227
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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 413 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.49301615 0.44029894 0.38012103 2 1 O
0.48217704 0.91765204 0.38109416 2 2 O
0.98372202 0.15860144 0.38129165 2 3 O
1.01213629 0.66250401 0.38328429 2 4 O
0.65297749 0.16246769 0.38115518 2 5 O
0.62295197 0.66279809 0.38326696 2 6 O
0.81734995 0.43567144 0.37977053 2 7 O
0.81792367 0.90231549 0.38113981 2 8 O
0.14155999 0.44050389 0.37996406 2 9 O
0.15376983 0.91747123 0.38119998 2 10 O
0.31854750 0.18300958 0.37997379 2 11 O
0.31849282 0.63571922 0.40515507 2 12 O
0.66056897 0.32440929 0.37545111 3 13 Zn
0.64595284 0.84634228 0.36756039 3 14 Zn
0.97313086 0.32117770 0.37502930 3 15 Zn
0.99036905 0.84575004 0.36783765 3 16 Zn
0.31693514 0.34116058 0.36721516 3 17 Zn
0.31795450 0.86228219 0.36502796 3 18 Zn
0.48061627 0.08861499 0.36991285 3 19 Zn
0.63038891 0.52470513 0.34822167 3 20 Zn
0.15827084 0.08819540 0.36986362 3 21 Zn
0.00619007 0.52399105 0.34841090 3 22 Zn
0.81751842 0.07294423 0.37107081 3 23 Zn
0.81764445 0.60974879 0.38452418 3 24 Zn
0.64985622 0.35173078 0.32756811 2 25 O
0.65252020 0.83819276 0.32437507 2 26 O
0.98605956 0.35178484 0.32742075 2 27 O
0.98241881 0.83778380 0.32454478 2 28 O
0.31769948 0.33273472 0.32451841 2 29 O
0.31831639 0.83188292 0.32334471 2 30 O
0.48681168 0.08867275 0.32417224 2 31 O
0.49518019 0.58625606 0.32021126 2 32 O
0.14902544 0.08700602 0.32413328 2 33 O
0.14098418 0.58705247 0.32062715 2 34 O
0.81743032 0.09710331 0.32459385 2 35 O
0.81857174 0.58751793 0.32911021 2 36 O
0.81762057 0.41880936 0.30914725 3 37 Zn
0.81775501 0.93087245 0.31083360 3 38 Zn
0.15999454 0.41212598 0.30830134 3 39 Zn
0.15014859 0.92205155 0.30964393 3 40 Zn
0.47615664 0.41286033 0.30814654 3 41 Zn
0.48526348 0.92197157 0.30961641 3 42 Zn
0.65041837 0.17606486 0.31043767 3 43 Zn
0.65892535 0.68318516 0.30695640 3 44 Zn
0.31754236 0.16281114 0.30940109 3 45 Zn
0.31778042 0.66863643 0.30933363 3 46 Zn
0.98518866 0.17538016 0.31074841 3 47 Zn
0.97682379 0.68266894 0.30716500 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
0.16018475 0.58424604 0.39313105 1 133 Al
0.47428907 0.58544288 0.39333776 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 53
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.9716 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6208 -118089.6268 -118089.6268 0.0257 -4.1066
Dipole moment in unit cell = 0.0000 -0.0000 -4.9050 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 2 -118089.6221 -118089.6201 -118089.6201 0.0027 -4.1237
Dipole moment in unit cell = 0.0000 -0.0000 -4.9162 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 3 -118089.6214 -118089.6210 -118089.6210 0.0032 -4.1211
Dipole moment in unit cell = 0.0000 -0.0000 -4.9936 D
Electric field for dipole correction = -0.000000 0.000000 0.001380 Ry/Bohr/e
siesta: 4 -118089.6201 -118089.6198 -118089.6198 0.0007 -4.1088
Dipole moment in unit cell = 0.0000 -0.0000 -4.9845 D
Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: 5 -118089.6202 -118089.6198 -118089.6198 0.0007 -4.1099
Dipole moment in unit cell = 0.0000 -0.0000 -4.9547 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 6 -118089.6203 -118089.6200 -118089.6200 0.0004 -4.1122
Dipole moment in unit cell = 0.0000 -0.0000 -4.9653 D
Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: E_KS(eV) = -118089.6200
siesta: Atomic forces (eV/Ang):
1 -0.209163 0.263457 -0.082383
2 0.028856 0.135615 -0.182393
3 0.081340 0.146850 -0.008104
4 -0.213591 -0.110005 0.045506
5 -0.001493 -0.268142 0.030985
6 0.232239 -0.144902 0.010215
7 0.144252 0.472173 -0.019497
8 -0.012437 -0.122171 -0.112213
9 0.145958 -0.051518 -0.125524
10 0.053895 0.105560 -0.167646
11 0.031136 -0.374650 -0.001857
12 -0.541868 -0.036407 -0.257175
13 -0.007628 -0.037876 0.079956
14 -0.085411 0.019104 -0.017238
15 0.071980 -0.282166 -0.000720
16 0.087666 0.112449 -0.170166
17 0.122645 0.084340 0.063898
18 -0.037137 0.097350 0.075933
19 0.075672 -0.090374 0.035701
20 -0.070420 -0.318588 0.070732
21 0.024296 -0.101811 0.077082
22 -0.133278 -0.271658 0.028870
23 -0.022237 -0.074616 0.066662
24 -0.018810 -0.073070 0.322256
25 -0.077102 0.078885 0.015711
26 0.078473 0.156590 0.049724
27 0.019337 0.012929 0.110790
28 -0.016386 0.226498 0.033183
29 0.074522 0.057481 0.233977
30 -0.064682 0.261503 0.217904
31 -0.037840 -0.074248 0.007085
32 0.023256 -0.040327 0.176404
33 0.038437 0.152731 0.066728
34 0.004441 -0.184165 0.125082
35 0.003752 -0.104578 0.075563
36 -0.062691 -0.061162 -0.098491
37 0.012655 -0.051661 -0.170257
38 0.016329 -0.125380 -0.045568
39 -0.175691 0.241855 -0.186873
40 0.025558 -0.195899 -0.073272
41 0.083561 -0.033651 -0.088527
42 -0.043889 0.022681 -0.042477
43 -0.030982 -0.001300 0.066599
44 -0.031334 -0.136715 -0.111091
45 0.033246 -0.022201 -0.050235
46 0.001693 -0.010980 -0.167655
47 0.018596 -0.090759 0.069652
48 0.044854 -0.101195 -0.164261
49 -0.004926 0.166670 0.783010
50 -0.004312 -0.061413 0.726327
51 -0.003937 -0.042228 0.141859
52 -0.018993 -0.058439 0.432717
53 0.010356 -0.054246 0.051410
54 0.024845 -0.058766 0.421677
55 -0.004786 0.328322 0.940917
56 0.275990 -0.027295 0.293043
57 0.000810 0.315766 0.917643
58 -0.273909 -0.046354 0.252478
59 -0.001046 0.131533 0.671257
60 0.001169 -0.101343 0.690614
61 -0.003472 0.036947 0.099226
62 0.000548 0.043790 -0.329272
63 0.021482 0.058810 0.050163
64 -0.150506 0.071938 0.004532
65 -0.009320 0.055668 0.057700
66 0.159191 0.065335 0.014522
67 -0.008100 -0.249197 -0.331985
68 -0.005846 0.024090 -0.090955
69 0.091447 -0.279008 -0.282530
70 -0.023717 0.269417 -0.212211
71 -0.078859 -0.271062 -0.302478
72 0.031955 0.282800 -0.226792
73 -0.000239 0.013829 -0.030852
74 -0.002332 -0.012181 0.134778
75 0.008648 0.008785 -0.020907
76 0.040775 -0.004450 0.098694
77 -0.003954 0.007882 -0.028587
78 -0.033345 -0.006417 0.085377
79 0.001734 0.049300 0.076990
80 0.001602 -0.026843 0.035702
81 -0.018152 0.065436 0.101540
82 -0.001409 -0.050139 0.064915
83 0.019151 0.064871 0.110023
84 0.001332 -0.053034 0.074569
85 0.002826 -0.011521 0.082952
86 0.016728 0.079798 0.012196
87 -0.003238 0.003511 0.089788
88 -0.005142 0.081863 0.059941
89 -0.001693 -0.013624 0.087768
90 -0.014547 0.078973 0.015656
91 0.009627 -0.032472 -0.154415
92 0.010036 0.001548 -0.121362
93 0.001630 -0.044630 -0.180939
94 0.002099 0.004780 -0.119947
95 -0.012167 -0.036002 -0.164043
96 -0.012652 0.005972 -0.119400
97 0.000515 0.032335 0.157420
98 0.001392 0.009429 0.178356
99 -0.001223 0.035412 0.161282
100 -0.003575 0.011691 0.183012
101 0.001185 0.034348 0.161618
102 0.003839 0.011147 0.184147
103 0.001881 -0.012137 0.042215
104 0.001851 -0.026691 0.020738
105 0.000853 -0.013358 0.036419
106 0.001571 -0.025682 0.014760
107 -0.002340 -0.012428 0.037012
108 -0.002279 -0.025050 0.017898
109 -0.001800 -0.170570 -0.165904
110 -0.001890 -0.165207 -0.182114
111 0.001513 -0.169706 -0.165980
112 0.001587 -0.164730 -0.181374
113 -0.000789 -0.167901 -0.166981
114 -0.000626 -0.164265 -0.185055
115 0.001423 0.056061 -0.208795
116 0.000568 0.081208 -0.204888
117 -0.001978 0.055744 -0.207843
118 -0.002229 0.079541 -0.206100
119 0.000246 0.053338 -0.207378
120 -0.000200 0.080209 -0.201955
121 0.000353 0.070686 -0.344095
122 0.000377 0.061958 -0.338331
123 -0.000025 0.071686 -0.338012
124 0.000198 0.062903 -0.334780
125 -0.000423 0.070070 -0.352071
126 -0.000337 0.060649 -0.349706
127 0.000003 -0.029169 -0.204174
128 0.000075 -0.030808 -0.206146
129 0.000031 -0.029934 -0.209046
130 -0.000052 -0.031112 -0.208397
131 -0.000019 -0.028061 -0.195879
132 -0.000088 -0.029204 -0.194542
133 0.284848 0.169548 0.014987
134 0.330460 -0.305119 -0.300998
----------------------------------------
Tot 0.332849 -0.660323 0.125199
----------------------------------------
Max 0.940917
Res 0.164185 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.541868 constrained
Stress-tensor-Voigt (kbar): -16.89 -15.57 -6.59 -0.01 0.05 0.03
(Free)E + p*V (eV/cell) -118046.5582
Target enthalpy (eV/cell) -118089.6200
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 1.931 0.485 0.034 0.201 0.223 0.157 0.097 0.072 0.133
0.140 0.086 0.074 0.109 0.118
134 1.928 0.480 0.035 0.204 0.224 0.158 0.098 0.071 0.128
0.141 0.087 0.074 0.110 0.118
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.815 -0.020 1.734 1.766 1.716 -0.095 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.778 1.866 -0.037 1.680 1.866 1.664 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
3 6.787 1.845 -0.031 1.611 1.921 1.709 -0.064 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.764 1.816 -0.021 1.772 1.762 1.674 -0.096 -0.088 -0.082
0.008 0.006 0.003 0.005 0.005
5 6.792 1.842 -0.030 1.613 1.924 1.713 -0.063 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.761 1.815 -0.020 1.772 1.760 1.672 -0.096 -0.088 -0.081
0.008 0.006 0.003 0.005 0.005
7 6.782 1.863 -0.041 1.647 1.903 1.700 -0.084 -0.138 -0.097
0.006 0.007 0.003 0.007 0.008
8 6.789 1.862 -0.038 1.679 1.892 1.665 -0.089 -0.142 -0.071
0.007 0.006 0.005 0.007 0.005
9 6.772 1.818 -0.022 1.743 1.765 1.719 -0.099 -0.091 -0.088
0.005 0.007 0.003 0.004 0.009
10 6.778 1.866 -0.037 1.680 1.865 1.663 -0.086 -0.136 -0.068
0.007 0.007 0.005 0.007 0.006
11 6.790 1.851 -0.034 1.630 1.910 1.706 -0.070 -0.144 -0.087
0.005 0.006 0.004 0.006 0.007
12 6.743 1.745 0.017 1.757 1.734 1.672 -0.060 -0.072 -0.070
0.004 0.004 0.004 0.003 0.004
25 6.789 1.886 -0.052 1.735 1.748 1.753 -0.108 -0.109 -0.099
0.008 0.007 0.007 0.006 0.006
26 6.803 1.860 -0.043 1.731 1.754 1.771 -0.093 -0.106 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.792 1.885 -0.052 1.738 1.749 1.755 -0.109 -0.109 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.800 1.860 -0.042 1.731 1.752 1.769 -0.093 -0.106 -0.104
0.006 0.007 0.006 0.008 0.006
29 6.814 1.863 -0.046 1.774 1.749 1.745 -0.106 -0.106 -0.094
0.007 0.008 0.006 0.007 0.006
30 6.804 1.862 -0.045 1.739 1.744 1.778 -0.099 -0.103 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.790 1.861 -0.040 1.730 1.767 1.738 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.804 1.868 -0.047 1.760 1.810 1.703 -0.106 -0.113 -0.101
0.007 0.006 0.005 0.005 0.008
33 6.792 1.861 -0.041 1.729 1.770 1.740 -0.095 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.803 1.868 -0.047 1.761 1.808 1.702 -0.106 -0.113 -0.101
0.007 0.006 0.005 0.005 0.008
35 6.789 1.863 -0.041 1.716 1.777 1.737 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.787 1.905 -0.061 1.789 1.750 1.698 -0.111 -0.110 -0.108
0.007 0.006 0.008 0.006 0.008
49 6.818 1.856 -0.043 1.772 1.733 1.776 -0.105 -0.099 -0.105
0.007 0.007 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.761 1.758 1.757 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.856 -0.044 1.780 1.750 1.770 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.781 1.750 1.771 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.769 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.748 1.752 1.761 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.828 1.858 -0.045 1.776 1.748 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.803 1.856 -0.040 1.747 1.752 1.760 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.827 1.857 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.818 1.854 -0.041 1.763 1.761 1.761 -0.103 -0.108 -0.102
0.007 0.007 0.006 0.007 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 1.774 1.761 1.770 -0.108 -0.105 -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 1.773 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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.771 -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 1.731 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 11.209 0.399 0.234 1.974 1.978 1.972 1.989 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.222 0.202
14 11.192 0.356 0.242 1.974 1.982 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.200 0.236 0.252
15 11.217 0.413 0.229 1.974 1.978 1.973 1.989 1.963 0.009
0.006 0.006 0.002 0.006 0.247 0.221 0.199
16 11.189 0.355 0.241 1.974 1.982 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.199 0.236 0.251
17 11.170 0.378 0.218 1.978 1.976 1.976 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.230 0.230 0.198
18 11.238 0.387 0.271 1.977 1.979 1.975 1.971 1.960 0.005
0.003 0.009 0.010 0.004 0.182 0.242 0.263
19 11.203 0.370 0.220 1.973 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.004 0.007 0.233 0.231 0.237
20 11.172 0.174 0.354 1.980 1.979 1.982 1.975 1.978 0.006
0.006 0.004 0.006 0.007 0.244 0.231 0.245
21 11.203 0.368 0.222 1.972 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.237
22 11.167 0.170 0.356 1.979 1.979 1.982 1.976 1.978 0.006
0.006 0.004 0.006 0.007 0.243 0.230 0.245
23 11.190 0.367 0.221 1.973 1.981 1.974 1.983 1.972 0.007
0.005 0.006 0.004 0.007 0.230 0.228 0.232
24 11.199 0.431 0.218 1.974 1.988 1.969 1.980 1.970 0.010
0.004 0.004 0.005 0.011 0.224 0.182 0.231
37 11.234 0.402 0.219 1.979 1.980 1.973 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.222 0.236 0.241
38 11.213 0.405 0.201 1.977 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.237 0.227 0.226
39 11.204 0.341 0.249 1.977 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.237 0.237
40 11.203 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.228
41 11.202 0.339 0.249 1.978 1.980 1.973 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.236 0.237
42 11.204 0.384 0.212 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.228
43 11.223 0.427 0.193 1.975 1.979 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.226 0.243
44 11.219 0.353 0.250 1.979 1.975 1.972 1.981 1.976 0.006
0.006 0.007 0.005 0.004 0.243 0.241 0.223
45 11.213 0.396 0.207 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.227 0.241
46 11.201 0.393 0.201 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.228 0.238 0.223
47 11.224 0.428 0.193 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.006 0.006 0.215 0.226 0.243
48 11.217 0.351 0.251 1.979 1.976 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.241 0.223
61 11.175 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.171 0.323 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
63 11.172 0.334 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.158 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.159 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.176 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.226
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.177 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.177 0.344 0.229 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
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 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 11.170 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 0.321 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 0.231
89 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 0.230 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 11.184 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 0.230 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 0.227
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 0.222
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 = 1128.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0270
* Maximum dynamic memory allocated = 414 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.49198953 0.44010944 0.38001567 2 1 O
0.48296656 0.91865466 0.38071160 2 2 O
0.98399131 0.15821016 0.38170918 2 3 O
1.01027124 0.66230734 0.38353226 2 4 O
0.65349375 0.16149122 0.38157030 2 5 O
0.62526013 0.66223417 0.38339894 2 6 O
0.81835290 0.43821986 0.37948821 2 7 O
0.81739683 0.90067978 0.38079870 2 8 O
0.14264358 0.43954881 0.37985834 2 9 O
0.15380135 0.91807630 0.38088012 2 10 O
0.31905000 0.18170896 0.37991653 2 11 O
0.31654648 0.63564129 0.40394691 2 12 O
0.66112371 0.32345342 0.37585572 3 13 Zn
0.64537653 0.84654276 0.36708780 3 14 Zn
0.97466917 0.32003890 0.37518997 3 15 Zn
0.99148267 0.84642282 0.36720560 3 16 Zn
0.31703984 0.34043810 0.36705592 3 17 Zn
0.31779064 0.86193773 0.36501876 3 18 Zn
0.48076661 0.08795063 0.36984441 3 19 Zn
0.63401657 0.52266894 0.34810346 3 20 Zn
0.15948695 0.08747945 0.36980967 3 21 Zn
0.00185591 0.52273064 0.34813214 3 22 Zn
0.81732052 0.07116959 0.37116636 3 23 Zn
0.81743232 0.60993985 0.38589572 3 24 Zn
0.64953837 0.35202549 0.32755168 2 25 O
0.65276963 0.83891250 0.32422605 2 26 O
0.98649288 0.35122565 0.32751978 2 27 O
0.98266239 0.83868537 0.32437307 2 28 O
0.31825471 0.33378370 0.32469715 2 29 O
0.31801751 0.83275353 0.32334453 2 30 O
0.48734036 0.08931465 0.32419179 2 31 O
0.49584303 0.58701411 0.32062095 2 32 O
0.14852686 0.08914412 0.32425761 2 33 O
0.14085112 0.58714523 0.32089458 2 34 O
0.81755591 0.09683410 0.32466075 2 35 O
0.81824558 0.58729515 0.32863059 2 36 O
0.81781664 0.41843743 0.30889326 3 37 Zn
0.81803147 0.93015051 0.31096062 3 38 Zn
0.15905546 0.41274674 0.30817063 3 39 Zn
0.15039621 0.92186431 0.30968530 3 40 Zn
0.47676999 0.41271275 0.30809595 3 41 Zn
0.48476413 0.92171350 0.30968319 3 42 Zn
0.65084307 0.17730854 0.31069804 3 43 Zn
0.65877955 0.68282222 0.30685365 3 44 Zn
0.31792474 0.16311524 0.30937537 3 45 Zn
0.31793666 0.66998896 0.30920927 3 46 Zn
0.98457955 0.17641459 0.31108495 3 47 Zn
0.97718076 0.68224614 0.30708578 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
0.15963542 0.58421506 0.39260600 1 133 Al
0.47620794 0.58453359 0.39270679 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 54
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.1716 D
Electric field for dipole correction = -0.000000 0.000000 0.001429 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7337 -118089.7218 -118089.7218 0.0384 -4.0708
Dipole moment in unit cell = 0.0000 -0.0000 -4.2715 D
Electric field for dipole correction = -0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 2 -118089.7648 -118089.7023 -118089.7023 0.0137 -4.1858
Dipole moment in unit cell = 0.0000 -0.0000 -4.5865 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 3 -118089.7317 -118089.7168 -118089.7168 0.0128 -4.1447
Dipole moment in unit cell = 0.0000 -0.0000 -5.0681 D
Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 4 -118089.7202 -118089.7107 -118089.7107 0.0048 -4.0893
Dipole moment in unit cell = 0.0000 -0.0000 -5.1488 D
Electric field for dipole correction = -0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 5 -118089.7197 -118089.7094 -118089.7094 0.0038 -4.0803
Dipole moment in unit cell = 0.0000 -0.0000 -5.0076 D
Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e
siesta: 6 -118089.7184 -118089.7125 -118089.7125 0.0013 -4.0998
Dipole moment in unit cell = 0.0000 -0.0000 -5.0130 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 7 -118089.7184 -118089.7126 -118089.7126 0.0013 -4.0990
Dipole moment in unit cell = 0.0000 -0.0000 -5.0233 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 8 -118089.7181 -118089.7144 -118089.7144 0.0005 -4.0948
Dipole moment in unit cell = 0.0000 -0.0000 -5.0228 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 9 -118089.7181 -118089.7158 -118089.7158 0.0004 -4.0943
Dipole moment in unit cell = 0.0000 -0.0000 -5.0218 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7165
siesta: Atomic forces (eV/Ang):
1 0.045714 -0.081705 -0.159280
2 -0.150551 -0.070723 -0.128059
3 0.029374 -0.067419 -0.044150
4 -0.129118 -0.080338 0.000718
5 -0.019517 -0.185369 0.025894
6 0.077972 -0.050527 0.018139
7 0.046082 0.040758 -0.135520
8 0.188451 -0.121025 -0.127544
9 -0.032899 -0.029479 -0.152217
10 0.058542 -0.000316 -0.106333
11 0.058359 -0.179096 0.008428
12 0.413373 0.028536 -0.273060
13 -0.001272 -0.024396 0.047661
14 -0.074007 -0.110098 0.088367
15 -0.063245 0.028132 0.085163
16 -0.049546 -0.036497 0.144662
17 0.090550 -0.010415 0.171505
18 0.105501 0.058538 0.145572
19 0.156808 0.180102 0.034015
20 -0.187686 -0.007645 0.055560
21 -0.163988 0.177558 0.087058
22 0.185332 -0.069431 0.164809
23 0.112228 0.025536 0.133142
24 0.123185 0.091128 0.519562
25 0.060495 0.036417 0.025615
26 0.014900 -0.006103 -0.019788
27 -0.097353 0.056842 0.067765
28 0.024689 0.013502 -0.035164
29 -0.065876 0.052634 0.029361
30 -0.050479 0.220426 0.229488
31 -0.066291 -0.144226 -0.028545
32 -0.035686 -0.110395 0.156653
33 0.132874 -0.153214 -0.017301
34 -0.003447 -0.146401 0.139831
35 -0.050846 -0.102161 0.095126
36 -0.029620 -0.068808 -0.204030
37 0.009052 -0.095693 -0.098695
38 -0.042118 0.131212 -0.178000
39 0.057143 0.108146 -0.059280
40 -0.011628 0.111663 -0.102427
41 -0.006626 0.120525 -0.047457
42 0.063529 0.181201 -0.100725
43 -0.046393 0.004948 0.057773
44 -0.047150 -0.067396 -0.003837
45 -0.019826 0.007632 0.003834
46 0.005180 -0.228849 -0.058064
47 0.071057 -0.042402 -0.067346
48 0.066277 -0.004728 -0.074445
49 0.000039 0.165889 0.717735
50 0.001239 -0.079896 0.726825
51 -0.010322 -0.024269 0.096893
52 -0.005604 -0.066350 0.456723
53 0.015102 -0.035398 0.041437
54 0.007147 -0.071774 0.439647
55 -0.005004 0.355711 0.958059
56 0.264839 -0.040175 0.234744
57 -0.003159 0.337635 0.924154
58 -0.261318 -0.056242 0.216990
59 0.003155 0.142019 0.665300
60 0.000822 -0.099360 0.695922
61 0.002252 0.040774 0.130200
62 -0.004123 0.058326 -0.338658
63 0.039354 0.064065 0.067377
64 -0.139661 0.069099 -0.008600
65 -0.032684 0.070685 0.077280
66 0.153535 0.066816 -0.004324
67 -0.005130 -0.265735 -0.334400
68 -0.001004 0.051503 -0.107934
69 0.095286 -0.326808 -0.297111
70 -0.039880 0.291508 -0.210090
71 -0.086181 -0.307363 -0.316847
72 0.042806 0.303178 -0.217441
73 -0.001252 0.012345 -0.045177
74 -0.001535 -0.014051 0.143394
75 0.005931 0.008089 -0.026283
76 0.037758 -0.004477 0.106307
77 -0.000196 0.006039 -0.034425
78 -0.030996 -0.006358 0.095307
79 0.001101 0.054383 0.082413
80 0.000561 -0.032675 0.038366
81 -0.017160 0.074703 0.101222
82 0.002002 -0.055855 0.063087
83 0.018924 0.072909 0.110603
84 -0.001055 -0.058064 0.070628
85 -0.000175 -0.016480 0.090239
86 0.015783 0.085271 0.009294
87 -0.003354 -0.001923 0.091024
88 -0.004364 0.085659 0.054229
89 0.001425 -0.018764 0.093422
90 -0.014380 0.084816 0.013899
91 0.007665 -0.036139 -0.157928
92 0.008272 0.004790 -0.120781
93 0.001835 -0.048448 -0.184084
94 0.001364 0.009982 -0.115883
95 -0.010400 -0.038711 -0.166793
96 -0.010163 0.008707 -0.118015
97 0.000537 0.033744 0.156764
98 0.001261 0.008517 0.180385
99 -0.000530 0.036687 0.159440
100 -0.003331 0.010435 0.184769
101 0.000528 0.035699 0.159692
102 0.003722 0.009829 0.185537
103 0.001901 -0.011143 0.042862
104 0.001996 -0.028023 0.018848
105 0.000471 -0.012528 0.037726
106 0.001034 -0.026626 0.013971
107 -0.001905 -0.011433 0.038381
108 -0.001881 -0.026052 0.017168
109 -0.001270 -0.170519 -0.165113
110 -0.001598 -0.165073 -0.183221
111 0.001011 -0.169635 -0.165146
112 0.001415 -0.164586 -0.182655
113 -0.000809 -0.168138 -0.165514
114 -0.000746 -0.164328 -0.186222
115 0.001094 0.054380 -0.208805
116 0.000127 0.082875 -0.204772
117 -0.001697 0.054079 -0.207888
118 -0.001829 0.081122 -0.205823
119 0.000293 0.051920 -0.207948
120 -0.000166 0.081740 -0.202163
121 0.000189 0.071328 -0.343518
122 0.000283 0.061554 -0.337251
123 -0.000031 0.072384 -0.337521
124 0.000252 0.062422 -0.333801
125 -0.000288 0.070741 -0.351480
126 -0.000279 0.060210 -0.348625
127 -0.000022 -0.029217 -0.205175
128 0.000075 -0.031017 -0.207070
129 0.000033 -0.029998 -0.210046
130 -0.000047 -0.031356 -0.209334
131 0.000002 -0.028105 -0.196876
132 -0.000093 -0.029412 -0.195466
133 -0.028744 -0.041774 -0.191213
134 -0.404633 0.126290 -0.076751
----------------------------------------
Tot 0.356924 -0.072838 0.488521
----------------------------------------
Max 0.958059
Res 0.157753 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.519562 constrained
Stress-tensor-Voigt (kbar): -16.78 -15.69 -6.77 -0.16 0.05 -0.05
(Free)E + p*V (eV/cell) -118046.4480
Target enthalpy (eV/cell) -118089.7165
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 1.929 0.474 0.035 0.203 0.228 0.156 0.097 0.070 0.131
0.143 0.088 0.073 0.113 0.120
134 1.934 0.481 0.034 0.202 0.227 0.157 0.096 0.070 0.133
0.143 0.088 0.071 0.112 0.119
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.816 -0.021 1.743 1.767 1.716 -0.098 -0.091 -0.088
0.005 0.006 0.003 0.004 0.009
2 6.782 1.864 -0.037 1.680 1.869 1.667 -0.086 -0.137 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.782 1.846 -0.030 1.605 1.916 1.711 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.763 1.815 -0.020 1.772 1.761 1.672 -0.095 -0.088 -0.080
0.008 0.006 0.003 0.004 0.005
5 6.788 1.843 -0.030 1.608 1.920 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.764 1.816 -0.021 1.773 1.759 1.673 -0.096 -0.088 -0.080
0.008 0.006 0.003 0.005 0.005
7 6.782 1.867 -0.043 1.654 1.889 1.703 -0.085 -0.134 -0.100
0.006 0.007 0.003 0.006 0.008
8 6.791 1.863 -0.038 1.681 1.891 1.666 -0.089 -0.142 -0.072
0.007 0.006 0.005 0.007 0.005
9 6.770 1.815 -0.021 1.740 1.769 1.717 -0.098 -0.091 -0.088
0.005 0.006 0.003 0.004 0.009
10 6.782 1.865 -0.037 1.682 1.866 1.665 -0.086 -0.136 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.791 1.851 -0.034 1.633 1.910 1.705 -0.071 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.743 1.741 0.019 1.760 1.735 1.673 -0.061 -0.071 -0.071
0.004 0.004 0.004 0.003 0.004
25 6.793 1.887 -0.053 1.736 1.750 1.756 -0.108 -0.110 -0.100
0.008 0.007 0.008 0.006 0.006
26 6.806 1.860 -0.044 1.736 1.756 1.770 -0.095 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.794 1.886 -0.053 1.737 1.751 1.758 -0.109 -0.110 -0.100
0.008 0.007 0.007 0.006 0.006
28 6.806 1.860 -0.044 1.736 1.756 1.770 -0.095 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.813 1.863 -0.045 1.777 1.746 1.745 -0.106 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
30 6.808 1.863 -0.046 1.742 1.748 1.778 -0.099 -0.104 -0.105
0.006 0.007 0.005 0.008 0.007
31 6.789 1.860 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.800 1.869 -0.047 1.759 1.808 1.700 -0.105 -0.114 -0.100
0.007 0.006 0.005 0.005 0.008
33 6.790 1.860 -0.040 1.731 1.768 1.737 -0.096 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.800 1.869 -0.047 1.758 1.809 1.699 -0.105 -0.114 -0.100
0.007 0.006 0.005 0.005 0.008
35 6.789 1.862 -0.041 1.715 1.777 1.738 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.794 1.904 -0.062 1.788 1.762 1.701 -0.112 -0.112 -0.110
0.008 0.006 0.008 0.006 0.008
49 6.820 1.856 -0.043 1.774 1.732 1.777 -0.105 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.812 1.855 -0.041 1.760 1.759 1.756 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.831 1.856 -0.044 1.781 1.749 1.771 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.782 1.750 1.772 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.858 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.858 -0.045 1.776 1.747 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.819 1.855 -0.041 1.764 1.759 1.762 -0.104 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -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 -0.107 -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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 1.731 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 11.217 0.412 0.231 1.975 1.978 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.219 0.202
14 11.187 0.350 0.245 1.974 1.981 1.975 1.975 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.237 0.251
15 11.221 0.419 0.228 1.975 1.978 1.973 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.219 0.200
16 11.186 0.353 0.242 1.974 1.982 1.975 1.975 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.235 0.250
17 11.165 0.373 0.219 1.978 1.976 1.975 1.983 1.969 0.008
0.008 0.008 0.005 0.006 0.230 0.229 0.198
18 11.232 0.382 0.272 1.977 1.979 1.975 1.972 1.961 0.005
0.003 0.009 0.009 0.004 0.181 0.240 0.263
19 11.200 0.364 0.223 1.973 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.004 0.007 0.233 0.232 0.237
20 11.166 0.171 0.354 1.980 1.979 1.983 1.976 1.978 0.006
0.006 0.004 0.006 0.007 0.243 0.230 0.245
21 11.202 0.364 0.225 1.972 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.233 0.238
22 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006
0.005 0.004 0.006 0.007 0.243 0.230 0.245
23 11.196 0.373 0.219 1.973 1.981 1.974 1.983 1.972 0.007
0.005 0.006 0.004 0.007 0.231 0.228 0.232
24 11.181 0.424 0.220 1.974 1.987 1.968 1.981 1.969 0.010
0.004 0.004 0.005 0.011 0.222 0.175 0.229
37 11.237 0.400 0.222 1.980 1.980 1.972 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.224 0.237 0.240
38 11.207 0.398 0.204 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.237 0.227 0.226
39 11.205 0.345 0.246 1.978 1.980 1.973 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.231 0.236 0.237
40 11.204 0.386 0.211 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.230 0.227
41 11.203 0.342 0.248 1.978 1.980 1.972 1.978 1.977 0.004
0.004 0.006 0.005 0.005 0.231 0.235 0.237
42 11.202 0.383 0.212 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.229 0.227
43 11.224 0.427 0.193 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.243
44 11.218 0.352 0.249 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.240 0.223
45 11.216 0.401 0.205 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.227 0.241
46 11.202 0.396 0.200 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.227 0.238 0.223
47 11.222 0.423 0.195 1.974 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.006 0.006 0.216 0.226 0.243
48 11.218 0.351 0.249 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.241 0.224
61 11.175 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.170 0.322 0.243 1.976 1.980 1.972 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.231
63 11.172 0.335 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.336 0.233 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
66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.227 0.231
67 11.175 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.178 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 0.227
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 11.169 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 415 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.49043953 0.43982334 0.37985660 2 1 O
0.48415858 0.92016843 0.38013401 2 2 O
0.98439789 0.15761940 0.38233958 2 3 O
1.00745538 0.66201040 0.38390664 2 4 O
0.65427320 0.16001694 0.38219706 2 5 O
0.62874502 0.66138274 0.38359822 2 6 O
0.81986717 0.44206749 0.37906195 2 7 O
0.81660139 0.89821016 0.38028369 2 8 O
0.14427958 0.43810682 0.37969872 2 9 O
0.15384895 0.91898984 0.38039719 2 10 O
0.31980868 0.17974526 0.37983007 2 11 O
0.31360788 0.63552364 0.40212281 2 12 O
0.66196124 0.32201024 0.37646660 3 13 Zn
0.64450640 0.84684546 0.36637427 3 14 Zn
0.97699171 0.31831952 0.37543254 3 15 Zn
0.99316402 0.84743860 0.36625134 3 16 Zn
0.31719793 0.33934728 0.36681550 3 17 Zn
0.31754326 0.86141765 0.36500489 3 18 Zn
0.48099359 0.08694756 0.36974108 3 19 Zn
0.63949364 0.51959467 0.34792499 3 20 Zn
0.16132303 0.08639850 0.36972820 3 21 Zn
-0.00468785 0.52082766 0.34771125 3 22 Zn
0.81702173 0.06849023 0.37131062 3 23 Zn
0.81711205 0.61022831 0.38796650 3 24 Zn
0.64905847 0.35247045 0.32752686 2 25 O
0.65314622 0.83999917 0.32400107 2 26 O
0.98714711 0.35038139 0.32766929 2 27 O
0.98303015 0.84004658 0.32411381 2 28 O
0.31909299 0.33536746 0.32496700 2 29 O
0.31756625 0.83406799 0.32334426 2 30 O
0.48813856 0.09028380 0.32422131 2 31 O
0.49684379 0.58815862 0.32123950 2 32 O
0.14777411 0.09237225 0.32444532 2 33 O
0.14065023 0.58728528 0.32129836 2 34 O
0.81774553 0.09642764 0.32476175 2 35 O
0.81775315 0.58695879 0.32790645 2 36 O
0.81811266 0.41787589 0.30850978 3 37 Zn
0.81844888 0.92906053 0.31115240 3 38 Zn
0.15763762 0.41368397 0.30797328 3 39 Zn
0.15077008 0.92158163 0.30974776 3 40 Zn
0.47769604 0.41248992 0.30801957 3 41 Zn
0.48401021 0.92132386 0.30978400 3 42 Zn
0.65148427 0.17918626 0.31109114 3 43 Zn
0.65855942 0.68227423 0.30669851 3 44 Zn
0.31850206 0.16357438 0.30933652 3 45 Zn
0.31817255 0.67203102 0.30902150 3 46 Zn
0.98365991 0.17797640 0.31159305 3 47 Zn
0.97771971 0.68160779 0.30696617 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
0.15880602 0.58416828 0.39181327 1 133 Al
0.47910507 0.58316075 0.39175414 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 55
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.8745 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6360 -118089.6587 -118089.6587 0.0449 -4.0791
Dipole moment in unit cell = 0.0000 -0.0000 -5.7486 D
Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e
siesta: 2 -118089.6619 -118089.5504 -118089.5504 0.0266 -4.0267
Dipole moment in unit cell = 0.0000 -0.0000 -5.4881 D
Electric field for dipole correction = -0.000000 0.000000 0.001517 Ry/Bohr/e
siesta: 3 -118089.6151 -118089.5965 -118089.5965 0.0170 -4.0433
Dipole moment in unit cell = 0.0000 -0.0000 -5.0747 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 4 -118089.6018 -118089.5871 -118089.5871 0.0048 -4.0873
Dipole moment in unit cell = 0.0000 -0.0000 -4.9899 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: 5 -118089.6025 -118089.5855 -118089.5855 0.0048 -4.0957
Dipole moment in unit cell = 0.0000 -0.0000 -5.1645 D
Electric field for dipole correction = -0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 6 -118089.5974 -118089.5862 -118089.5862 0.0018 -4.0679
Dipole moment in unit cell = 0.0000 -0.0000 -5.1658 D
Electric field for dipole correction = -0.000000 0.000000 0.001428 Ry/Bohr/e
siesta: 7 -118089.5973 -118089.5864 -118089.5864 0.0016 -4.0677
Dipole moment in unit cell = 0.0000 -0.0000 -5.1113 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 8 -118089.5973 -118089.5899 -118089.5899 0.0008 -4.0743
Dipole moment in unit cell = 0.0000 -0.0000 -5.1172 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 9 -118089.5973 -118089.5930 -118089.5930 0.0006 -4.0738
Dipole moment in unit cell = 0.0000 -0.0000 -5.1278 D
Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: 10 -118089.5972 -118089.5938 -118089.5938 0.0007 -4.0725
Dipole moment in unit cell = 0.0000 -0.0000 -5.1205 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 11 -118089.5973 -118089.5955 -118089.5955 0.0001 -4.0734
Dipole moment in unit cell = 0.0000 -0.0000 -5.1206 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5955
siesta: Atomic forces (eV/Ang):
1 0.386839 -0.649117 -0.272415
2 -0.394025 -0.441315 0.001658
3 -0.042195 -0.378371 -0.175020
4 0.040106 -0.037679 -0.071802
5 -0.036837 -0.090147 -0.048003
6 -0.221222 0.085158 0.017536
7 -0.108255 -0.625052 -0.325844
8 0.482931 -0.151842 -0.097676
9 -0.286513 0.011875 -0.159971
10 0.046186 -0.206405 0.069879
11 0.102246 0.141493 0.031024
12 1.837412 0.204223 -0.171201
13 -0.029889 0.029406 -0.119624
14 -0.054165 -0.300960 -0.023728
15 -0.124416 0.558707 0.159387
16 -0.360540 -0.288497 0.243885
17 0.028866 -0.037518 0.308491
18 0.324953 -0.022251 0.261227
19 0.286613 0.615535 0.009872
20 -0.051596 0.246558 0.091862
21 -0.537580 0.576304 0.091645
22 0.173031 0.191564 0.327630
23 0.303100 0.549586 0.216667
24 0.361221 0.316957 0.534050
25 0.266845 -0.032941 0.027161
26 -0.087180 -0.244876 -0.133508
27 -0.256534 0.149714 -0.008016
28 0.084719 -0.294274 -0.155064
29 -0.246760 0.035907 -0.284764
30 -0.025623 0.164082 0.246788
31 -0.104286 -0.239296 -0.088587
32 -0.093112 -0.221739 0.142745
33 0.299832 -0.512381 -0.151386
34 -0.031871 -0.097411 0.139782
35 -0.132182 -0.099097 0.122606
36 0.007836 -0.058549 -0.309080
37 -0.005382 -0.203786 -0.040923
38 -0.144427 0.492252 -0.361900
39 0.309733 -0.046918 0.141193
40 -0.074998 0.536877 -0.170402
41 -0.142666 0.328748 0.015877
42 0.243248 0.432118 -0.189314
43 -0.077412 -0.175267 -0.056671
44 -0.096506 0.050763 0.153131
45 -0.104736 0.054851 0.086934
46 -0.002865 -0.730390 0.086790
47 0.135076 -0.026268 -0.340264
48 0.127654 0.153587 0.061470
49 0.006786 0.166630 0.608700
50 0.009611 -0.109104 0.727257
51 -0.019938 0.001747 0.022892
52 0.013775 -0.079632 0.491203
53 0.023219 -0.007477 0.024502
54 -0.018971 -0.091803 0.466371
55 -0.004998 0.397167 0.978401
56 0.249635 -0.059901 0.146323
57 -0.009030 0.370450 0.928349
58 -0.244528 -0.071035 0.162869
59 0.009415 0.157994 0.654932
60 0.000132 -0.095644 0.700643
61 0.010598 0.045407 0.174448
62 -0.010912 0.079989 -0.353391
63 0.064956 0.071575 0.092050
64 -0.124692 0.064622 -0.028579
65 -0.065919 0.092364 0.103951
66 0.146073 0.068207 -0.031472
67 -0.000861 -0.290616 -0.337391
68 0.006138 0.093277 -0.134906
69 0.102236 -0.399791 -0.318811
70 -0.063837 0.325474 -0.207477
71 -0.098008 -0.362493 -0.339074
72 0.058954 0.334530 -0.203993
73 -0.002874 0.010233 -0.066622
74 -0.000332 -0.016933 0.157168
75 0.001907 0.007052 -0.034008
76 0.033200 -0.004594 0.118115
77 0.005480 0.003436 -0.043037
78 -0.027502 -0.006148 0.110767
79 0.000112 0.062193 0.091022
80 -0.000963 -0.041766 0.042542
81 -0.015745 0.088902 0.101015
82 0.007292 -0.064846 0.060656
83 0.018680 0.085260 0.111780
84 -0.004806 -0.065922 0.065129
85 -0.004685 -0.024117 0.101028
86 0.014415 0.093716 0.004284
87 -0.003549 -0.010203 0.092508
88 -0.003216 0.091636 0.045246
89 0.006132 -0.026685 0.101652
90 -0.014169 0.093746 0.010655
91 0.004724 -0.041813 -0.163408
92 0.005708 0.009860 -0.119998
93 0.002149 -0.054469 -0.189135
94 0.000309 0.017973 -0.109850
95 -0.007779 -0.042963 -0.171132
96 -0.006543 0.012952 -0.116065
97 0.000561 0.035863 0.155915
98 0.001018 0.007017 0.183640
99 0.000503 0.038719 0.156702
100 -0.002894 0.008363 0.187631
101 -0.000498 0.037801 0.156915
102 0.003508 0.007633 0.187848
103 0.001926 -0.009473 0.044098
104 0.002164 -0.030040 0.016002
105 -0.000126 -0.011087 0.039894
106 0.000244 -0.028050 0.012854
107 -0.001316 -0.009788 0.040652
108 -0.001238 -0.027545 0.016114
109 -0.000501 -0.170565 -0.163905
110 -0.001183 -0.164983 -0.184992
111 0.000256 -0.169659 -0.163883
112 0.001178 -0.164498 -0.184688
113 -0.000829 -0.168614 -0.163268
114 -0.000917 -0.164535 -0.188068
115 0.000618 0.051898 -0.208883
116 -0.000517 0.085538 -0.204612
117 -0.001279 0.051612 -0.208013
118 -0.001228 0.083660 -0.205413
119 0.000359 0.049825 -0.208838
120 -0.000123 0.084183 -0.202491
121 -0.000025 0.072115 -0.343852
122 0.000179 0.060752 -0.336837
123 -0.000004 0.073238 -0.337963
124 0.000278 0.061474 -0.333552
125 -0.000078 0.071539 -0.351781
126 -0.000236 0.059376 -0.348188
127 -0.000059 -0.029085 -0.205208
128 0.000080 -0.031134 -0.206972
129 0.000036 -0.029892 -0.210078
130 -0.000039 -0.031528 -0.209257
131 0.000037 -0.027968 -0.196901
132 -0.000107 -0.029530 -0.195368
133 -0.652755 -0.393767 -0.473867
134 -1.355643 0.798769 0.284437
----------------------------------------
Tot 0.013805 0.639992 -0.191932
----------------------------------------
Max 1.837412
Res 0.243538 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.837412 constrained
Stress-tensor-Voigt (kbar): -16.86 -15.98 -7.51 -0.38 -0.04 -0.19
(Free)E + p*V (eV/cell) -118045.0843
Target enthalpy (eV/cell) -118089.5955
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 1.927 0.458 0.036 0.204 0.235 0.155 0.096 0.068 0.127
0.147 0.090 0.070 0.118 0.123
134 1.944 0.483 0.034 0.200 0.232 0.154 0.094 0.068 0.141
0.145 0.089 0.068 0.113 0.122
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.781 1.817 -0.022 1.756 1.768 1.714 -0.103 -0.090 -0.087
0.005 0.006 0.003 0.004 0.009
2 6.788 1.861 -0.037 1.679 1.874 1.672 -0.084 -0.138 -0.072
0.007 0.007 0.005 0.007 0.006
3 6.773 1.849 -0.030 1.596 1.909 1.713 -0.059 -0.143 -0.089
0.006 0.006 0.004 0.005 0.007
4 6.761 1.814 -0.019 1.771 1.758 1.669 -0.094 -0.087 -0.078
0.008 0.006 0.003 0.004 0.005
5 6.781 1.845 -0.030 1.599 1.913 1.719 -0.061 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
6 6.768 1.818 -0.022 1.775 1.757 1.673 -0.095 -0.087 -0.079
0.009 0.006 0.003 0.004 0.005
7 6.781 1.873 -0.046 1.668 1.867 1.708 -0.089 -0.128 -0.103
0.006 0.007 0.003 0.006 0.008
8 6.792 1.865 -0.040 1.684 1.890 1.667 -0.089 -0.142 -0.073
0.007 0.006 0.005 0.007 0.005
9 6.768 1.811 -0.018 1.735 1.774 1.714 -0.096 -0.092 -0.087
0.004 0.006 0.003 0.004 0.009
10 6.788 1.864 -0.038 1.683 1.869 1.668 -0.085 -0.136 -0.070
0.007 0.007 0.006 0.007 0.006
11 6.793 1.851 -0.034 1.638 1.910 1.702 -0.073 -0.145 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.746 1.737 0.019 1.766 1.736 1.676 -0.063 -0.069 -0.074
0.004 0.004 0.003 0.003 0.004
25 6.799 1.887 -0.055 1.738 1.754 1.760 -0.109 -0.111 -0.101
0.009 0.007 0.008 0.006 0.006
26 6.812 1.860 -0.045 1.743 1.759 1.768 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.798 1.887 -0.054 1.737 1.753 1.763 -0.109 -0.111 -0.102
0.008 0.007 0.008 0.006 0.006
28 6.815 1.861 -0.045 1.744 1.760 1.771 -0.098 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.811 1.862 -0.045 1.780 1.741 1.745 -0.107 -0.104 -0.095
0.006 0.008 0.006 0.007 0.006
30 6.815 1.863 -0.047 1.745 1.753 1.778 -0.100 -0.106 -0.106
0.007 0.007 0.005 0.008 0.007
31 6.787 1.860 -0.040 1.729 1.767 1.736 -0.096 -0.107 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.793 1.871 -0.046 1.756 1.804 1.696 -0.105 -0.113 -0.099
0.007 0.005 0.005 0.005 0.007
33 6.787 1.860 -0.040 1.733 1.766 1.733 -0.097 -0.107 -0.093
0.006 0.007 0.005 0.007 0.006
34 6.794 1.872 -0.047 1.753 1.809 1.694 -0.104 -0.114 -0.099
0.007 0.005 0.005 0.005 0.007
35 6.788 1.861 -0.040 1.713 1.778 1.739 -0.092 -0.109 -0.093
0.006 0.007 0.005 0.007 0.006
36 6.804 1.901 -0.063 1.786 1.778 1.707 -0.115 -0.114 -0.112
0.008 0.006 0.008 0.006 0.009
49 6.823 1.856 -0.044 1.777 1.731 1.779 -0.106 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.812 1.855 -0.040 1.759 1.760 1.754 -0.103 -0.106 -0.100
0.006 0.007 0.006 0.007 0.006
51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.782 1.749 1.772 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.800 1.856 -0.039 1.742 1.754 1.759 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.858 -0.046 1.778 1.750 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.798 1.856 -0.039 1.740 1.755 1.756 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.829 1.858 -0.045 1.778 1.748 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.759 1.765 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.819 1.855 -0.042 1.766 1.757 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -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 1.768 1.746 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.228 0.430 0.226 1.975 1.978 1.972 1.991 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.214 0.202
14 11.181 0.340 0.251 1.974 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.237 0.251
15 11.228 0.427 0.226 1.976 1.978 1.973 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.248 0.218 0.201
16 11.183 0.350 0.244 1.975 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.199 0.234 0.250
17 11.157 0.365 0.221 1.978 1.976 1.975 1.983 1.970 0.008
0.008 0.008 0.005 0.006 0.229 0.229 0.198
18 11.223 0.375 0.273 1.976 1.980 1.975 1.972 1.962 0.005
0.003 0.009 0.009 0.004 0.180 0.238 0.261
19 11.196 0.355 0.229 1.973 1.980 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.233 0.234 0.237
20 11.157 0.163 0.355 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.241 0.228 0.244
21 11.200 0.358 0.229 1.972 1.980 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.234 0.239
22 11.162 0.170 0.352 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.242 0.230 0.244
23 11.204 0.381 0.216 1.974 1.981 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.233 0.228 0.233
24 11.154 0.414 0.222 1.973 1.986 1.966 1.981 1.969 0.010
0.004 0.003 0.005 0.011 0.219 0.165 0.225
37 11.241 0.395 0.228 1.980 1.980 1.972 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.226 0.239 0.240
38 11.198 0.386 0.209 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.225
39 11.206 0.352 0.241 1.979 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.236
40 11.205 0.388 0.210 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.230 0.226
41 11.204 0.346 0.246 1.978 1.980 1.972 1.977 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.237
42 11.200 0.381 0.213 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.229 0.226
43 11.225 0.427 0.193 1.974 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.216 0.227 0.244
44 11.217 0.351 0.248 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.240 0.224
45 11.220 0.407 0.203 1.977 1.980 1.976 1.977 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.242
46 11.205 0.400 0.198 1.977 1.980 1.975 1.982 1.975 0.006
0.005 0.007 0.005 0.007 0.226 0.237 0.223
47 11.219 0.415 0.199 1.974 1.979 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.216 0.226 0.244
48 11.220 0.353 0.248 1.979 1.977 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.241 0.225
61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.168 0.320 0.244 1.976 1.980 1.972 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.231
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.227 0.231
65 11.173 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.233
66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.227 0.231
67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
69 11.178 0.345 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.233
71 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 0.234 0.233 0.224
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 417 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.49175540 0.44006623 0.37999164 2 1 O
0.48314662 0.91888332 0.38062436 2 2 O
0.98405272 0.15812092 0.38180440 2 3 O
1.00984590 0.66226248 0.38358881 2 4 O
0.65361148 0.16126853 0.38166498 2 5 O
0.62578653 0.66210556 0.38342904 2 6 O
0.81858164 0.43880105 0.37942382 2 7 O
0.81727668 0.90030674 0.38072091 2 8 O
0.14289070 0.43933100 0.37983423 2 9 O
0.15380854 0.91821429 0.38080717 2 10 O
0.31916460 0.18141234 0.37990347 2 11 O
0.31610260 0.63562352 0.40367137 2 12 O
0.66125022 0.32323543 0.37594799 3 13 Zn
0.64524509 0.84658848 0.36698002 3 14 Zn
0.97501999 0.31977918 0.37522661 3 15 Zn
0.99173664 0.84657626 0.36706146 3 16 Zn
0.31706372 0.34027333 0.36701960 3 17 Zn
0.31775328 0.86185917 0.36501667 3 18 Zn
0.48080090 0.08779911 0.36982880 3 19 Zn
0.63484389 0.52220456 0.34807650 3 20 Zn
0.15976429 0.08731617 0.36979736 3 21 Zn
0.00086746 0.52244319 0.34806856 3 22 Zn
0.81727539 0.07076487 0.37118815 3 23 Zn
0.81738395 0.60998342 0.38620852 3 24 Zn
0.64946588 0.35209270 0.32754793 2 25 O
0.65282651 0.83907664 0.32419207 2 26 O
0.98659170 0.35109813 0.32754236 2 27 O
0.98271794 0.83889098 0.32433390 2 28 O
0.31838133 0.33402293 0.32473791 2 29 O
0.31794934 0.83295208 0.32334449 2 30 O
0.48746093 0.08946104 0.32419625 2 31 O
0.49599420 0.58718699 0.32071438 2 32 O
0.14841316 0.08963174 0.32428596 2 33 O
0.14082078 0.58716639 0.32095558 2 34 O
0.81758455 0.09677270 0.32467600 2 35 O
0.81817120 0.58724434 0.32852121 2 36 O
0.81786136 0.41835261 0.30883533 3 37 Zn
0.81809452 0.92998587 0.31098959 3 38 Zn
0.15884129 0.41288831 0.30814082 3 39 Zn
0.15045269 0.92182161 0.30969473 3 40 Zn
0.47690988 0.41267909 0.30808441 3 41 Zn
0.48465025 0.92165465 0.30969842 3 42 Zn
0.65093992 0.17759218 0.31075742 3 43 Zn
0.65874630 0.68273944 0.30683021 3 44 Zn
0.31801195 0.16318460 0.30936950 3 45 Zn
0.31797229 0.67029741 0.30918090 3 46 Zn
0.98444064 0.17665051 0.31116170 3 47 Zn
0.97726217 0.68214972 0.30706771 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
0.15951013 0.58420799 0.39248626 1 133 Al
0.47664556 0.58432622 0.39256289 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 56
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.2529 D
Electric field for dipole correction = -0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7688 -118089.5891 -118089.5891 0.0418 -4.1892
Dipole moment in unit cell = 0.0000 -0.0000 -8.2624 D
Electric field for dipole correction = -0.000000 0.000000 0.002284 Ry/Bohr/e
siesta: 2 -118089.9462 -118089.6056 -118089.6056 0.0383 -3.7946
Dipole moment in unit cell = 0.0000 -0.0000 -5.8694 D
Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e
siesta: 3 -118089.7304 -118089.6301 -118089.6328 0.0223 -4.0035
Dipole moment in unit cell = 0.0000 -0.0000 -5.8689 D
Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e
siesta: 4 -118089.7300 -118089.6363 -118089.6363 0.0201 -4.0040
Dipole moment in unit cell = 0.0000 -0.0000 -4.9727 D
Electric field for dipole correction = -0.000000 0.000000 0.001374 Ry/Bohr/e
siesta: 5 -118089.7280 -118089.6890 -118089.6890 0.0074 -4.1044
Dipole moment in unit cell = 0.0000 -0.0000 -4.9099 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 6 -118089.7246 -118089.6995 -118089.6995 0.0036 -4.1058
Dipole moment in unit cell = 0.0000 -0.0000 -4.9960 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 7 -118089.7227 -118089.7067 -118089.7067 0.0022 -4.0901
Dipole moment in unit cell = 0.0000 -0.0000 -5.0246 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 8 -118089.7218 -118089.7127 -118089.7127 0.0009 -4.0913
Dipole moment in unit cell = 0.0000 -0.0000 -5.0363 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 9 -118089.7217 -118089.7134 -118089.7134 0.0008 -4.0898
Dipole moment in unit cell = 0.0000 -0.0000 -5.0378 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 10 -118089.7216 -118089.7173 -118089.7173 0.0004 -4.0917
Dipole moment in unit cell = 0.0000 -0.0000 -5.0398 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7175
siesta: Atomic forces (eV/Ang):
1 0.100018 -0.165021 -0.178307
2 -0.188671 -0.121441 -0.110181
3 0.021883 -0.117360 -0.059971
4 -0.109874 -0.071551 -0.010000
5 -0.025737 -0.171723 0.020552
6 0.042338 -0.024930 0.018924
7 0.026663 -0.058892 -0.163673
8 0.233493 -0.123939 -0.128445
9 -0.070110 -0.025459 -0.157068
10 0.060669 -0.028906 -0.083587
11 0.064370 -0.131219 0.010249
12 0.628497 0.051705 -0.270811
13 -0.005007 -0.015709 0.018865
14 -0.073459 -0.142064 0.105353
15 -0.091598 0.105618 0.097284
16 -0.085163 -0.076121 0.203369
17 0.072748 -0.016836 0.203913
18 0.138226 0.046276 0.165531
19 0.176459 0.243317 0.031018
20 -0.136235 0.073536 0.054481
21 -0.215303 0.249521 0.086886
22 0.142129 -0.024411 0.181284
23 0.144765 0.092071 0.144178
24 0.163474 0.128747 0.480511
25 0.092158 0.027284 0.025884
26 0.001334 -0.042304 -0.036496
27 -0.122016 0.068081 0.057326
28 0.032742 -0.034209 -0.052387
29 -0.097330 0.050192 -0.019292
30 -0.047444 0.212621 0.232412
31 -0.072052 -0.160416 -0.036682
32 -0.045581 -0.128133 0.156167
33 0.156494 -0.219664 -0.036825
34 -0.005341 -0.138467 0.139754
35 -0.062782 -0.103418 0.098788
36 -0.022460 -0.070705 -0.221924
37 0.001517 -0.112513 -0.079971
38 -0.054145 0.185040 -0.216731
39 0.100514 0.085002 -0.025044
40 -0.020453 0.178309 -0.111571
41 -0.026854 0.151787 -0.035022
42 0.089655 0.221619 -0.115693
43 -0.052677 -0.008872 0.047717
44 -0.054112 -0.052011 0.018539
45 -0.029645 0.016925 0.016657
46 0.003172 -0.296394 -0.030794
47 0.080114 -0.029209 -0.098866
48 0.075851 0.017981 -0.052250
49 0.000998 0.165904 0.701467
50 0.002511 -0.084310 0.728019
51 -0.011967 -0.020695 0.085063
52 -0.002953 -0.068394 0.461758
53 0.016554 -0.031596 0.038182
54 0.003429 -0.074476 0.443654
55 -0.005155 0.362124 0.962087
56 0.263038 -0.043323 0.220717
57 -0.003768 0.342849 0.926005
58 -0.258855 -0.058350 0.208135
59 0.004055 0.144984 0.663083
60 0.000387 -0.098633 0.695351
61 0.003504 0.041668 0.136887
62 -0.005186 0.061462 -0.340598
63 0.043375 0.065232 0.071380
64 -0.137446 0.068469 -0.011401
65 -0.037851 0.074072 0.081604
66 0.152514 0.067036 -0.008348
67 -0.004440 -0.269349 -0.334596
68 0.000192 0.057691 -0.111967
69 0.096163 -0.337780 -0.300386
70 -0.043466 0.296584 -0.209849
71 -0.087848 -0.315544 -0.320172
72 0.045108 0.307761 -0.215435
73 -0.001516 0.012118 -0.048288
74 -0.001297 -0.014621 0.145705
75 0.005293 0.007978 -0.027116
76 0.036815 -0.004572 0.108416
77 0.000730 0.005768 -0.035405
78 -0.030260 -0.006343 0.098093
79 0.000885 0.055651 0.084245
80 0.000254 -0.034201 0.039280
81 -0.016791 0.076915 0.101411
82 0.003029 -0.057264 0.062828
83 0.018794 0.074852 0.110967
84 -0.001797 -0.059257 0.069847
85 -0.000905 -0.017712 0.091673
86 0.015454 0.086640 0.008287
87 -0.003366 -0.003226 0.090927
88 -0.004169 0.086681 0.052481
89 0.002165 -0.020038 0.094454
90 -0.014249 0.086251 0.013235
91 0.007160 -0.037083 -0.158971
92 0.007848 0.005608 -0.120786
93 0.001867 -0.049401 -0.184916
94 0.001192 0.011219 -0.114979
95 -0.009933 -0.039431 -0.167635
96 -0.009557 0.009384 -0.117820
97 0.000536 0.034059 0.156728
98 0.001231 0.008230 0.181034
99 -0.000357 0.037042 0.159084
100 -0.003219 0.010020 0.185327
101 0.000367 0.036053 0.159328
102 0.003634 0.009422 0.185989
103 0.001913 -0.010855 0.043156
104 0.002038 -0.028336 0.018389
105 0.000355 -0.012249 0.038169
106 0.000875 -0.026870 0.013833
107 -0.001813 -0.011123 0.038842
108 -0.001735 -0.026287 0.017025
109 -0.001143 -0.170508 -0.164955
110 -0.001532 -0.165026 -0.183552
111 0.000888 -0.169617 -0.164988
112 0.001383 -0.164542 -0.183036
113 -0.000817 -0.168189 -0.165179
114 -0.000777 -0.164334 -0.186548
115 0.001012 0.053958 -0.208888
116 0.000019 0.083259 -0.204772
117 -0.001620 0.053653 -0.207970
118 -0.001732 0.081484 -0.205776
119 0.000306 0.051553 -0.208137
120 -0.000163 0.082085 -0.202265
121 0.000151 0.071423 -0.343741
122 0.000267 0.061428 -0.337364
123 -0.000036 0.072487 -0.337740
124 0.000237 0.062278 -0.333961
125 -0.000265 0.070817 -0.351687
126 -0.000264 0.060085 -0.348743
127 -0.000030 -0.029159 -0.204966
128 0.000078 -0.031007 -0.206832
129 0.000034 -0.029946 -0.209838
130 -0.000046 -0.031357 -0.209100
131 0.000009 -0.028047 -0.196664
132 -0.000097 -0.029402 -0.195227
133 -0.110804 -0.092456 -0.233454
134 -0.560220 0.224927 -0.014493
----------------------------------------
Tot 0.304436 0.097990 0.437650
----------------------------------------
Max 0.962087
Res 0.164396 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.628497 constrained
Stress-tensor-Voigt (kbar): -16.77 -15.72 -6.90 -0.20 0.04 -0.07
(Free)E + p*V (eV/cell) -118046.2750
Target enthalpy (eV/cell) -118089.7175
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 1.929 0.471 0.035 0.203 0.229 0.156 0.097 0.070 0.130
0.143 0.088 0.072 0.114 0.120
134 1.936 0.482 0.034 0.202 0.228 0.156 0.096 0.070 0.135
0.143 0.088 0.071 0.112 0.120
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.773 1.816 -0.021 1.744 1.768 1.716 -0.099 -0.091 -0.088
0.005 0.006 0.003 0.004 0.009
2 6.783 1.864 -0.037 1.680 1.870 1.667 -0.085 -0.137 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.780 1.847 -0.030 1.603 1.915 1.711 -0.061 -0.144 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.763 1.815 -0.020 1.772 1.761 1.672 -0.095 -0.088 -0.080
0.008 0.006 0.003 0.004 0.005
5 6.787 1.843 -0.030 1.607 1.919 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.765 1.817 -0.021 1.774 1.759 1.673 -0.096 -0.088 -0.080
0.008 0.006 0.003 0.005 0.005
7 6.782 1.868 -0.044 1.656 1.886 1.704 -0.086 -0.133 -0.100
0.006 0.007 0.003 0.006 0.008
8 6.791 1.863 -0.039 1.682 1.891 1.666 -0.089 -0.142 -0.072
0.007 0.006 0.005 0.007 0.005
9 6.770 1.814 -0.020 1.739 1.769 1.717 -0.098 -0.091 -0.088
0.005 0.006 0.003 0.004 0.009
10 6.783 1.865 -0.037 1.682 1.867 1.666 -0.086 -0.136 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.791 1.851 -0.034 1.634 1.910 1.704 -0.072 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.743 1.740 0.019 1.761 1.735 1.673 -0.062 -0.070 -0.072
0.004 0.004 0.004 0.003 0.004
25 6.794 1.887 -0.053 1.737 1.751 1.757 -0.109 -0.110 -0.100
0.008 0.007 0.008 0.006 0.006
26 6.807 1.860 -0.044 1.737 1.757 1.770 -0.095 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.886 -0.053 1.737 1.751 1.759 -0.109 -0.110 -0.101
0.008 0.007 0.007 0.006 0.006
28 6.807 1.860 -0.044 1.737 1.756 1.770 -0.095 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.812 1.862 -0.045 1.777 1.745 1.745 -0.106 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
30 6.809 1.863 -0.046 1.742 1.749 1.778 -0.100 -0.104 -0.106
0.006 0.007 0.005 0.008 0.007
31 6.788 1.860 -0.040 1.730 1.767 1.737 -0.095 -0.108 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.799 1.869 -0.047 1.758 1.807 1.699 -0.105 -0.113 -0.100
0.007 0.006 0.005 0.005 0.008
33 6.789 1.860 -0.040 1.731 1.768 1.736 -0.096 -0.108 -0.094
0.006 0.007 0.005 0.007 0.006
34 6.799 1.870 -0.047 1.758 1.809 1.698 -0.105 -0.114 -0.100
0.007 0.006 0.005 0.005 0.008
35 6.789 1.862 -0.041 1.714 1.777 1.738 -0.092 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.795 1.903 -0.062 1.787 1.764 1.701 -0.113 -0.112 -0.110
0.008 0.006 0.008 0.006 0.008
49 6.821 1.856 -0.043 1.775 1.732 1.777 -0.106 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.812 1.855 -0.041 1.760 1.759 1.756 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.831 1.856 -0.045 1.781 1.749 1.772 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.769 1.755 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.856 -0.045 1.782 1.750 1.772 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.858 -0.045 1.777 1.749 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.039 1.744 1.753 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.828 1.858 -0.045 1.777 1.747 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.753 1.759 1.764 -0.101 -0.108 -0.102
0.007 0.007 0.006 0.008 0.007
60 6.819 1.855 -0.041 1.764 1.759 1.762 -0.104 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 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 -0.044 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 1.769 -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 -0.042 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 1.769 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.219 0.415 0.230 1.975 1.978 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.218 0.202
14 11.186 0.348 0.246 1.974 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.237 0.251
15 11.222 0.420 0.228 1.975 1.978 1.973 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.247 0.219 0.200
16 11.186 0.353 0.242 1.974 1.982 1.976 1.975 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.235 0.250
17 11.164 0.372 0.219 1.978 1.976 1.975 1.983 1.969 0.008
0.008 0.008 0.005 0.006 0.229 0.229 0.198
18 11.231 0.381 0.272 1.976 1.979 1.975 1.972 1.961 0.005
0.003 0.009 0.009 0.004 0.181 0.240 0.262
19 11.199 0.363 0.224 1.973 1.981 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.233 0.233 0.237
20 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006
0.005 0.004 0.006 0.007 0.243 0.229 0.245
21 11.202 0.363 0.225 1.972 1.981 1.975 1.981 1.973 0.006
0.004 0.007 0.005 0.007 0.233 0.233 0.238
22 11.165 0.170 0.354 1.980 1.979 1.983 1.976 1.978 0.006
0.005 0.004 0.006 0.007 0.242 0.230 0.245
23 11.197 0.374 0.219 1.973 1.981 1.974 1.983 1.972 0.007
0.005 0.007 0.004 0.007 0.232 0.228 0.232
24 11.176 0.423 0.221 1.974 1.987 1.967 1.981 1.969 0.010
0.003 0.004 0.005 0.011 0.221 0.173 0.228
37 11.237 0.399 0.223 1.980 1.980 1.972 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.225 0.237 0.240
38 11.206 0.396 0.205 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.225
39 11.205 0.346 0.245 1.978 1.980 1.973 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.231 0.235 0.236
40 11.204 0.386 0.211 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.230 0.227
41 11.203 0.342 0.247 1.978 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.235 0.237
42 11.202 0.383 0.212 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.229 0.227
43 11.224 0.427 0.193 1.974 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.243
44 11.218 0.352 0.249 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.240 0.223
45 11.216 0.402 0.205 1.977 1.980 1.976 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.227 0.241
46 11.203 0.396 0.200 1.976 1.981 1.975 1.982 1.974 0.007
0.005 0.007 0.005 0.007 0.227 0.238 0.223
47 11.221 0.422 0.196 1.974 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.216 0.226 0.243
48 11.219 0.352 0.249 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.241 0.224
61 11.175 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.170 0.322 0.243 1.976 1.980 1.972 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.231
63 11.172 0.335 0.234 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.159 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
66 11.160 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.227 0.231
67 11.175 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.233 0.226
68 11.175 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.178 0.345 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 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 0.231
89 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 0.230 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 0.371 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
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 11.184 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 0.230 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 0.227
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 0.222
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 = 1128.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0332
* Maximum dynamic memory allocated = 418 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.49125219 0.43900766 0.37966314 2 1 O
0.48286486 0.91932993 0.38008068 2 2 O
0.98447267 0.15709281 0.38218002 2 3 O
1.00718692 0.66168062 0.38384283 2 4 O
0.65401149 0.15933068 0.38213530 2 5 O
0.62851691 0.66137118 0.38359355 2 6 O
0.81981752 0.44123070 0.37892309 2 7 O
0.81810855 0.89790905 0.38019965 2 8 O
0.14363400 0.43817411 0.37953100 2 9 O
0.15420542 0.91871382 0.38036292 2 10 O
0.32008906 0.17933653 0.37985440 2 11 O
0.31777489 0.63580786 0.40204762 2 12 O
0.66181557 0.32212822 0.37640500 3 13 Zn
0.64418703 0.84606740 0.36660015 3 14 Zn
0.97612270 0.31910443 0.37551657 3 15 Zn
0.99242209 0.84690376 0.36662890 3 16 Zn
0.31761142 0.33941074 0.36709509 3 17 Zn
0.31840460 0.86172933 0.36520680 3 18 Zn
0.48201819 0.08834712 0.36979283 3 19 Zn
0.63792168 0.52040050 0.34801547 3 20 Zn
0.15978096 0.08784097 0.36984444 3 21 Zn
-0.00293325 0.52096406 0.34798844 3 22 Zn
0.81792930 0.06933756 0.37146489 3 23 Zn
0.81813455 0.61085568 0.38826097 3 24 Zn
0.64967626 0.35255038 0.32756156 2 25 O
0.65310218 0.83962979 0.32398805 2 26 O
0.98632656 0.35085086 0.32771790 2 27 O
0.98317528 0.83968123 0.32408633 2 28 O
0.31839474 0.33540877 0.32490640 2 29 O
0.31734469 0.83498828 0.32362511 2 30 O
0.48759711 0.08931855 0.32417292 2 31 O
0.49643276 0.58733645 0.32134273 2 32 O
0.14881459 0.09078786 0.32437489 2 33 O
0.14064603 0.58654834 0.32141143 2 34 O
0.81734364 0.09594784 0.32486715 2 35 O
0.81768678 0.58663884 0.32773836 2 36 O
0.81808084 0.41737037 0.30846614 3 37 Zn
0.81806720 0.93017008 0.31086404 3 38 Zn
0.15843500 0.41399500 0.30797029 3 39 Zn
0.15059603 0.92254476 0.30960432 3 40 Zn
0.47740740 0.41330733 0.30798781 3 41 Zn
0.48465088 0.92252623 0.30963029 3 42 Zn
0.65108046 0.17888085 0.31109449 3 43 Zn
0.65826601 0.68208039 0.30674234 3 44 Zn
0.31824490 0.16359866 0.30936202 3 45 Zn
0.31815894 0.67021284 0.30901024 3 46 Zn
0.98426638 0.17760925 0.31140340 3 47 Zn
0.97809915 0.68178917 0.30691957 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
0.15825754 0.58369560 0.39164073 1 133 Al
0.47535237 0.58451609 0.39186824 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 57
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.8432 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8426 -118089.7963 -118089.7963 0.0380 -4.0076
Dipole moment in unit cell = 0.0000 -0.0000 -4.4378 D
Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 2 -118089.9112 -118089.7569 -118089.7569 0.0205 -4.1910
Dipole moment in unit cell = 0.0000 -0.0000 -4.6201 D
Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 3 -118089.8229 -118089.7945 -118089.7945 0.0162 -4.1132
Dipole moment in unit cell = 0.0000 -0.0000 -4.9467 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 4 -118089.8090 -118089.7923 -118089.7923 0.0084 -4.0723
Dipole moment in unit cell = 0.0000 -0.0000 -5.1110 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 5 -118089.8089 -118089.7893 -118089.7893 0.0055 -4.0536
Dipole moment in unit cell = 0.0000 -0.0000 -4.8299 D
Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e
siesta: 6 -118089.8069 -118089.7963 -118089.7963 0.0024 -4.0691
Dipole moment in unit cell = 0.0000 -0.0000 -4.8203 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 7 -118089.8069 -118089.7966 -118089.7966 0.0023 -4.0691
Dipole moment in unit cell = 0.0000 -0.0000 -4.8789 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 8 -118089.8063 -118089.7994 -118089.7994 0.0007 -4.0600
Dipole moment in unit cell = 0.0000 -0.0000 -4.8715 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 9 -118089.8063 -118089.8012 -118089.8012 0.0005 -4.0613
Dipole moment in unit cell = 0.0000 -0.0000 -4.8696 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8030
siesta: Atomic forces (eV/Ang):
1 0.231131 -0.048018 -0.043712
2 0.068918 -0.101792 0.126056
3 -0.084878 0.006866 -0.062595
4 0.227547 -0.014754 0.008794
5 0.126766 0.127377 0.028082
6 -0.350329 -0.128521 0.090979
7 -0.061638 -0.328132 -0.201872
8 -0.005828 -0.045089 -0.006881
9 -0.167717 0.009116 -0.060099
10 -0.063614 -0.087187 0.070221
11 0.020703 0.223455 0.043297
12 -0.411107 0.251423 -0.077361
13 -0.024692 -0.082883 -0.139224
14 0.029525 -0.129556 0.015771
15 -0.169557 0.167202 0.129478
16 0.008290 -0.180429 0.074908
17 0.044022 -0.100563 0.178270
18 -0.072590 -0.063596 0.033594
19 0.151206 0.046980 -0.055221
20 0.154955 0.287185 0.187719
21 -0.203726 0.094250 -0.008469
22 -0.191422 0.173109 0.151301
23 0.094943 0.194985 0.119610
24 -0.117358 0.162366 0.390141
25 0.111897 -0.068143 0.006036
26 -0.062421 -0.164246 -0.091600
27 -0.098357 0.063802 -0.027190
28 0.017634 -0.181356 -0.108954
29 -0.100600 -0.002844 -0.152828
30 0.037919 -0.135539 -0.020781
31 -0.042561 -0.012625 -0.033136
32 -0.142293 -0.095451 0.082078
33 0.102771 -0.246283 -0.084448
34 0.009385 -0.010845 0.134879
35 -0.021224 0.069007 0.092131
36 0.043043 -0.082969 -0.231783
37 -0.005409 -0.150810 0.017812
38 -0.051108 0.129477 -0.191338
39 0.175399 -0.105196 0.125856
40 -0.024433 0.162946 -0.038057
41 -0.110223 0.102276 0.080840
42 0.078158 0.027664 -0.062184
43 -0.046946 -0.123399 -0.028176
44 -0.054941 0.072062 0.150667
45 -0.041717 0.056531 0.064061
46 -0.005503 -0.047499 0.226000
47 0.060453 -0.053047 -0.163832
48 0.093902 0.119642 0.135811
49 0.007016 0.150433 0.559230
50 0.006080 -0.086748 0.672952
51 -0.019463 0.002801 0.021073
52 0.008049 -0.068997 0.412753
53 0.017447 -0.004739 0.011342
54 -0.010845 -0.082631 0.401137
55 -0.002652 0.386067 0.983310
56 0.231644 -0.064539 0.150175
57 -0.006942 0.362070 0.940192
58 -0.226192 -0.080764 0.123315
59 0.005983 0.160545 0.654268
60 -0.000993 -0.114610 0.713746
61 -0.001979 0.047111 0.153384
62 -0.011218 0.078280 -0.335069
63 0.059065 0.070929 0.083301
64 -0.110953 0.073358 -0.043954
65 -0.047751 0.079051 0.090886
66 0.132162 0.072933 -0.045190
67 -0.000977 -0.295488 -0.340453
68 0.003163 0.095712 -0.115774
69 0.093060 -0.374485 -0.319411
70 -0.050567 0.312850 -0.200546
71 -0.087632 -0.354646 -0.334827
72 0.049121 0.317642 -0.200565
73 -0.000639 0.011951 -0.059938
74 -0.000097 -0.017182 0.151324
75 0.002497 0.008116 -0.034858
76 0.031752 -0.005559 0.115966
77 0.002732 0.006261 -0.041326
78 -0.026290 -0.007299 0.108078
79 0.000089 0.061615 0.091415
80 -0.000438 -0.042145 0.042602
81 -0.014312 0.084333 0.103851
82 0.004935 -0.062252 0.059759
83 0.017263 0.082947 0.111491
84 -0.003003 -0.063569 0.064793
85 -0.003281 -0.023274 0.096281
86 0.013533 0.092225 0.006505
87 -0.002674 -0.009719 0.092604
88 -0.003301 0.090404 0.045195
89 0.003853 -0.025236 0.100538
90 -0.013213 0.092128 0.013054
91 0.005622 -0.039810 -0.163505
92 0.005495 0.008291 -0.119318
93 0.001149 -0.051398 -0.187609
94 0.000437 0.014814 -0.111545
95 -0.007694 -0.041608 -0.171288
96 -0.006456 0.012365 -0.115735
97 0.000386 0.035680 0.156069
98 0.001013 0.007288 0.182814
99 0.000211 0.038486 0.157482
100 -0.002755 0.008642 0.186616
101 -0.000007 0.037426 0.157410
102 0.003385 0.007951 0.186917
103 0.002043 -0.010209 0.043882
104 0.002174 -0.029275 0.016312
105 -0.000105 -0.011581 0.039485
106 0.000263 -0.027649 0.012745
107 -0.001483 -0.010376 0.040512
108 -0.001262 -0.027024 0.016284
109 -0.000602 -0.170743 -0.163958
110 -0.001148 -0.164754 -0.184497
111 0.000488 -0.169762 -0.164121
112 0.001156 -0.164174 -0.184144
113 -0.000959 -0.168719 -0.163869
114 -0.000928 -0.164234 -0.187347
115 0.000612 0.052392 -0.209006
116 -0.000476 0.084912 -0.204497
117 -0.001367 0.052061 -0.207920
118 -0.001371 0.083100 -0.205324
119 0.000449 0.050176 -0.208717
120 -0.000017 0.083683 -0.202411
121 -0.000001 0.071986 -0.343724
122 0.000169 0.060889 -0.336916
123 0.000020 0.073108 -0.337827
124 0.000270 0.061660 -0.333563
125 -0.000139 0.071401 -0.351615
126 -0.000237 0.059548 -0.348256
127 -0.000049 -0.029128 -0.205259
128 0.000074 -0.031118 -0.207074
129 0.000038 -0.029925 -0.210135
130 -0.000041 -0.031500 -0.209347
131 0.000025 -0.028005 -0.196955
132 -0.000099 -0.029502 -0.195469
133 0.245037 0.056127 -0.119574
134 0.434720 -0.038779 -0.389914
----------------------------------------
Tot -0.121553 0.275543 0.233352
----------------------------------------
Max 0.983310
Res 0.162019 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.434720 constrained
Stress-tensor-Voigt (kbar): -17.18 -15.24 -7.41 0.05 -0.16 0.04
(Free)E + p*V (eV/cell) -118045.8742
Target enthalpy (eV/cell) -118089.8030
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 1.937 0.476 0.035 0.202 0.231 0.152 0.097 0.069 0.135
0.145 0.089 0.069 0.115 0.122
134 1.934 0.474 0.035 0.203 0.230 0.155 0.097 0.068 0.132
0.146 0.088 0.069 0.115 0.121
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.814 -0.020 1.739 1.772 1.714 -0.097 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.791 1.860 -0.037 1.681 1.880 1.669 -0.086 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.031 1.601 1.915 1.711 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.764 1.816 -0.021 1.773 1.757 1.670 -0.095 -0.087 -0.078
0.009 0.006 0.003 0.004 0.005
5 6.785 1.845 -0.030 1.604 1.917 1.716 -0.063 -0.144 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.757 1.815 -0.020 1.772 1.757 1.664 -0.094 -0.087 -0.076
0.008 0.006 0.003 0.004 0.005
7 6.781 1.873 -0.046 1.668 1.869 1.706 -0.090 -0.128 -0.102
0.006 0.006 0.003 0.006 0.008
8 6.795 1.863 -0.039 1.684 1.898 1.666 -0.090 -0.143 -0.073
0.007 0.006 0.005 0.007 0.005
9 6.772 1.814 -0.020 1.737 1.773 1.717 -0.098 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
10 6.789 1.862 -0.037 1.682 1.876 1.667 -0.086 -0.138 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.794 1.851 -0.034 1.640 1.913 1.700 -0.073 -0.145 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.760 1.742 0.016 1.766 1.739 1.691 -0.064 -0.070 -0.078
0.005 0.004 0.004 0.003 0.004
25 6.798 1.887 -0.054 1.738 1.752 1.761 -0.109 -0.111 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.808 1.860 -0.044 1.738 1.757 1.770 -0.096 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.797 1.886 -0.054 1.737 1.750 1.764 -0.109 -0.110 -0.102
0.008 0.007 0.008 0.006 0.006
28 6.809 1.860 -0.044 1.737 1.757 1.771 -0.096 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.809 1.862 -0.044 1.778 1.741 1.744 -0.106 -0.104 -0.095
0.006 0.008 0.006 0.007 0.006
30 6.806 1.863 -0.045 1.742 1.746 1.776 -0.100 -0.103 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.790 1.860 -0.040 1.729 1.768 1.738 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.797 1.871 -0.047 1.758 1.804 1.699 -0.105 -0.114 -0.100
0.007 0.005 0.005 0.005 0.008
33 6.789 1.860 -0.040 1.733 1.767 1.734 -0.096 -0.108 -0.093
0.006 0.007 0.005 0.007 0.006
34 6.796 1.872 -0.047 1.757 1.805 1.699 -0.104 -0.114 -0.100
0.007 0.006 0.005 0.005 0.008
35 6.787 1.862 -0.040 1.713 1.776 1.739 -0.092 -0.109 -0.093
0.006 0.007 0.005 0.007 0.006
36 6.800 1.900 -0.061 1.785 1.776 1.704 -0.114 -0.114 -0.111
0.008 0.006 0.008 0.006 0.008
49 6.824 1.856 -0.044 1.777 1.733 1.778 -0.106 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.760 1.760 1.756 -0.103 -0.106 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.749 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.800 1.856 -0.039 1.742 1.754 1.758 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.858 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.799 1.856 -0.039 1.742 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.830 1.858 -0.045 1.777 1.749 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.819 1.855 -0.042 1.766 1.756 1.763 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.226 0.429 0.224 1.975 1.979 1.972 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.214 0.202
14 11.184 0.349 0.245 1.974 1.981 1.975 1.975 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.237 0.250
15 11.227 0.426 0.225 1.976 1.978 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.218 0.200
16 11.183 0.349 0.246 1.974 1.982 1.975 1.974 1.968 0.005
0.004 0.008 0.008 0.006 0.198 0.236 0.250
17 11.162 0.370 0.219 1.978 1.976 1.975 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.229 0.230 0.198
18 11.219 0.368 0.277 1.975 1.980 1.975 1.972 1.960 0.005
0.003 0.009 0.009 0.004 0.181 0.241 0.260
19 11.192 0.353 0.228 1.973 1.981 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.236
20 11.158 0.171 0.350 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.241 0.228 0.243
21 11.197 0.357 0.228 1.972 1.981 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.237
22 11.158 0.167 0.353 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.241 0.228 0.244
23 11.198 0.377 0.217 1.973 1.981 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.232 0.228 0.232
24 11.156 0.422 0.218 1.973 1.986 1.967 1.981 1.969 0.010
0.003 0.003 0.005 0.011 0.219 0.163 0.225
37 11.236 0.392 0.227 1.980 1.980 1.972 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.227 0.238 0.240
38 11.201 0.390 0.207 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.206 0.349 0.243 1.978 1.980 1.972 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.235 0.236
40 11.202 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.228
41 11.206 0.346 0.246 1.978 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.235 0.237
42 11.200 0.380 0.213 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
43 11.228 0.430 0.192 1.974 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.216 0.227 0.244
44 11.216 0.352 0.247 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.239 0.224
45 11.219 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.241
46 11.212 0.409 0.194 1.977 1.981 1.975 1.982 1.975 0.006
0.005 0.007 0.005 0.007 0.228 0.238 0.222
47 11.225 0.426 0.194 1.974 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.216 0.226 0.244
48 11.219 0.354 0.247 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.240 0.224
61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.168 0.320 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.227 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
66 11.161 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.227 0.231
67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
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 0.234 0.233 0.224
70 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 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 0.234 0.233 0.224
72 11.176 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 420 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.49074450 0.43793964 0.37933171 2 1 O
0.48258058 0.91978053 0.37953216 2 2 O
0.98489636 0.15605552 0.38255900 2 3 O
1.00450420 0.66109356 0.38409912 2 4 O
0.65441507 0.15737553 0.38260982 2 5 O
0.63127166 0.66063024 0.38375953 2 6 O
0.82106443 0.44368203 0.37841788 2 7 O
0.81894785 0.89548997 0.37967374 2 8 O
0.14438394 0.43700690 0.37922506 2 9 O
0.15460584 0.91921781 0.37991469 2 10 O
0.32102177 0.17724220 0.37980490 2 11 O
0.31946210 0.63599384 0.40040938 2 12 O
0.66238597 0.32101113 0.37686608 3 13 Zn
0.64311952 0.84554166 0.36621688 3 14 Zn
0.97723525 0.31842365 0.37580911 3 15 Zn
0.99311367 0.84723420 0.36619247 3 16 Zn
0.31816401 0.33854045 0.36717125 3 17 Zn
0.31906174 0.86159833 0.36539864 3 18 Zn
0.48324635 0.08890002 0.36975655 3 19 Zn
0.64102695 0.51858035 0.34795389 3 20 Zn
0.15979777 0.08837046 0.36989193 3 21 Zn
-0.00676788 0.51947173 0.34790760 3 22 Zn
0.81858906 0.06789751 0.37174410 3 23 Zn
0.81889186 0.61173573 0.39033174 3 24 Zn
0.64988853 0.35301214 0.32757531 2 25 O
0.65338030 0.84018788 0.32378222 2 26 O
0.98605906 0.35060139 0.32789500 2 27 O
0.98363670 0.84047853 0.32383655 2 28 O
0.31840826 0.33680698 0.32507640 2 29 O
0.31673463 0.83704266 0.32390822 2 30 O
0.48773451 0.08917479 0.32414937 2 31 O
0.49687524 0.58748725 0.32197669 2 32 O
0.14921960 0.09195430 0.32446462 2 33 O
0.14046972 0.58592477 0.32187136 2 34 O
0.81710057 0.09511561 0.32506001 2 35 O
0.81719804 0.58602793 0.32694853 2 36 O
0.81830229 0.41637937 0.30809365 3 37 Zn
0.81803963 0.93035593 0.31073738 3 38 Zn
0.15802508 0.41511158 0.30779823 3 39 Zn
0.15074066 0.92327436 0.30951311 3 40 Zn
0.47790936 0.41394119 0.30789034 3 41 Zn
0.48465152 0.92340559 0.30956156 3 42 Zn
0.65122225 0.18018104 0.31143456 3 43 Zn
0.65778144 0.68141546 0.30665369 3 44 Zn
0.31847993 0.16401641 0.30935446 3 45 Zn
0.31834726 0.67012751 0.30883805 3 46 Zn
0.98409057 0.17857654 0.31164726 3 47 Zn
0.97894361 0.68142541 0.30677010 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
0.15699377 0.58317862 0.39078765 1 133 Al
0.47404765 0.58470765 0.39116740 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 58
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.4589 D
Electric field for dipole correction = -0.000000 0.000000 0.001232 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7614 -118089.7091 -118089.7091 0.0402 -3.9916
Dipole moment in unit cell = 0.0000 -0.0000 -5.0272 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 2 -118089.8242 -118089.6621 -118089.6621 0.0241 -4.0990
Dipole moment in unit cell = 0.0000 -0.0000 -4.8081 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 3 -118089.7383 -118089.7026 -118089.7026 0.0166 -4.0592
Dipole moment in unit cell = 0.0000 -0.0000 -4.8114 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 4 -118089.7242 -118089.7037 -118089.7037 0.0074 -4.0498
Dipole moment in unit cell = 0.0000 -0.0000 -4.8124 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 5 -118089.7252 -118089.7025 -118089.7025 0.0069 -4.0451
Dipole moment in unit cell = 0.0000 -0.0000 -4.7182 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 6 -118089.7211 -118089.7092 -118089.7092 0.0024 -4.0314
Dipole moment in unit cell = 0.0000 -0.0000 -4.7161 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 7 -118089.7211 -118089.7094 -118089.7094 0.0023 -4.0313
Dipole moment in unit cell = 0.0000 -0.0000 -4.6868 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 8 -118089.7210 -118089.7135 -118089.7135 0.0006 -4.0358
Dipole moment in unit cell = 0.0000 -0.0000 -4.7104 D
Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e
siesta: 9 -118089.7208 -118089.7162 -118089.7162 0.0003 -4.0335
Dipole moment in unit cell = 0.0000 -0.0000 -4.7162 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7169
siesta: Atomic forces (eV/Ang):
1 0.364078 0.076605 0.075323
2 0.356643 -0.058932 0.321828
3 -0.181625 0.123164 -0.082971
4 0.650853 0.035926 0.000935
5 0.270949 0.375894 -0.021414
6 -0.775629 -0.229981 0.144055
7 -0.127554 -0.472601 -0.174967
8 -0.258305 0.043033 0.100398
9 -0.256347 0.038564 0.019982
10 -0.199053 -0.127306 0.221295
11 -0.033612 0.558285 0.100543
12 -1.648485 0.531730 0.171720
13 -0.058315 -0.070165 -0.113698
14 0.185651 -0.142886 -0.050741
15 -0.197396 0.237526 0.065746
16 0.082148 -0.278925 -0.064866
17 0.016630 -0.139719 0.152473
18 -0.297440 -0.194529 -0.108567
19 0.058265 -0.141436 -0.145432
20 0.033826 0.227012 0.307998
21 -0.197081 -0.057577 -0.103272
22 -0.023798 0.180457 0.134343
23 0.040972 0.302816 0.031981
24 -0.408563 0.141113 0.260957
25 0.132633 -0.170267 -0.029995
26 -0.127150 -0.284792 -0.147442
27 -0.083722 0.063567 -0.120648
28 -0.001326 -0.324365 -0.165756
29 -0.101944 -0.077693 -0.292811
30 0.117780 -0.464365 -0.271039
31 -0.011262 0.140946 -0.028148
32 -0.227254 -0.060470 -0.040114
33 0.046694 -0.255682 -0.130200
34 0.013947 0.111349 0.104099
35 0.020251 0.237413 0.089311
36 0.113143 -0.085905 -0.304815
37 -0.011106 -0.241654 0.030011
38 -0.041611 0.081608 -0.154792
39 0.242561 -0.199792 0.314532
40 -0.012549 0.186594 0.044749
41 -0.179166 0.063403 0.212276
42 0.056685 -0.114272 -0.008235
43 -0.038586 -0.365844 -0.141968
44 -0.068832 0.232023 0.284323
45 -0.048857 0.112242 0.112383
46 -0.016736 0.142526 0.460947
47 0.043576 -0.160609 -0.243711
48 0.153030 0.216888 0.313947
49 0.012686 0.137671 0.393524
50 0.009542 -0.089974 0.616777
51 -0.027066 0.025410 -0.048334
52 0.018546 -0.069715 0.361366
53 0.018642 0.021229 -0.018760
54 -0.024450 -0.090479 0.357283
55 -0.000146 0.409988 0.999319
56 0.202002 -0.085712 0.077669
57 -0.009843 0.381997 0.951335
58 -0.195089 -0.103279 0.034630
59 0.007923 0.176702 0.643629
60 -0.002911 -0.131387 0.725555
61 -0.006876 0.052521 0.169190
62 -0.017482 0.094908 -0.328585
63 0.074002 0.075981 0.095028
64 -0.085300 0.078129 -0.075730
65 -0.057522 0.083751 0.100898
66 0.112818 0.078660 -0.081734
67 0.002657 -0.321953 -0.345545
68 0.006172 0.133720 -0.118839
69 0.091553 -0.412678 -0.340283
70 -0.057110 0.329905 -0.190923
71 -0.088945 -0.394643 -0.351142
72 0.052552 0.327854 -0.185359
73 0.000201 0.011915 -0.071336
74 0.001184 -0.019757 0.157777
75 -0.000289 0.008414 -0.042333
76 0.026444 -0.006611 0.124083
77 0.004724 0.007010 -0.047068
78 -0.022211 -0.008241 0.118832
79 -0.000794 0.067735 0.099352
80 -0.001218 -0.050350 0.046289
81 -0.011708 0.091784 0.106775
82 0.007039 -0.067513 0.057202
83 0.015656 0.091151 0.112466
84 -0.004349 -0.068064 0.060113
85 -0.005680 -0.029055 0.100586
86 0.011573 0.097997 0.004104
87 -0.001962 -0.016401 0.093887
88 -0.002387 0.094434 0.037351
89 0.005541 -0.030635 0.106307
90 -0.012177 0.098196 0.012367
91 0.004041 -0.042725 -0.168332
92 0.003218 0.011165 -0.117869
93 0.000413 -0.053605 -0.190503
94 -0.000342 0.018535 -0.108092
95 -0.005389 -0.043932 -0.175179
96 -0.003403 0.015512 -0.113664
97 0.000200 0.037352 0.155610
98 0.000795 0.006173 0.184955
99 0.000794 0.039975 0.156154
100 -0.002230 0.007126 0.188270
101 -0.000450 0.038855 0.155715
102 0.003114 0.006345 0.188171
103 0.002251 -0.009451 0.044934
104 0.002353 -0.030222 0.014386
105 -0.000618 -0.010820 0.041105
106 -0.000404 -0.028474 0.011838
107 -0.001139 -0.009502 0.042518
108 -0.000795 -0.027799 0.015740
109 -0.000055 -0.170949 -0.162979
110 -0.000773 -0.164467 -0.185554
111 0.000098 -0.169877 -0.163274
112 0.000947 -0.163786 -0.185386
113 -0.001116 -0.169199 -0.162554
114 -0.001095 -0.164100 -0.188228
115 0.000215 0.050715 -0.209248
116 -0.000973 0.086577 -0.204251
117 -0.001124 0.050352 -0.207983
118 -0.001009 0.084715 -0.204886
119 0.000603 0.048682 -0.209390
120 0.000119 0.085271 -0.202613
121 -0.000145 0.072457 -0.344271
122 0.000064 0.060261 -0.337057
123 0.000048 0.073610 -0.338460
124 0.000315 0.060958 -0.333781
125 -0.000034 0.071896 -0.352135
126 -0.000151 0.058925 -0.348354
127 -0.000068 -0.028983 -0.204813
128 0.000074 -0.031124 -0.206562
129 0.000043 -0.029791 -0.209695
130 -0.000035 -0.031541 -0.208838
131 0.000040 -0.027850 -0.196505
132 -0.000105 -0.029498 -0.194954
133 0.559960 0.216529 -0.066767
134 1.634631 -0.397784 -0.805603
----------------------------------------
Tot -0.394160 0.088038 -0.460110
----------------------------------------
Max 1.648485
Res 0.226162 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.648485 constrained
Stress-tensor-Voigt (kbar): -17.69 -14.79 -7.93 0.29 -0.37 0.19
(Free)E + p*V (eV/cell) -118045.1439
Target enthalpy (eV/cell) -118089.7169
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 1.949 0.483 0.034 0.201 0.234 0.149 0.098 0.067 0.140
0.146 0.090 0.066 0.116 0.124
134 1.930 0.466 0.036 0.204 0.233 0.154 0.097 0.067 0.128
0.149 0.088 0.067 0.118 0.123
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.812 -0.019 1.734 1.777 1.712 -0.096 -0.091 -0.089
0.004 0.006 0.003 0.005 0.009
2 6.799 1.857 -0.037 1.683 1.890 1.671 -0.087 -0.141 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.778 1.848 -0.031 1.599 1.915 1.711 -0.061 -0.144 -0.087
0.006 0.006 0.004 0.006 0.007
4 6.763 1.817 -0.021 1.774 1.752 1.668 -0.093 -0.086 -0.075
0.009 0.006 0.003 0.004 0.005
5 6.782 1.846 -0.031 1.601 1.915 1.716 -0.063 -0.143 -0.087
0.006 0.006 0.004 0.006 0.007
6 6.748 1.814 -0.018 1.770 1.753 1.654 -0.092 -0.086 -0.072
0.008 0.006 0.003 0.004 0.005
7 6.778 1.879 -0.049 1.679 1.850 1.707 -0.094 -0.122 -0.103
0.006 0.006 0.004 0.006 0.008
8 6.799 1.863 -0.040 1.685 1.904 1.665 -0.091 -0.144 -0.073
0.008 0.006 0.005 0.007 0.005
9 6.773 1.813 -0.020 1.735 1.777 1.718 -0.097 -0.091 -0.088
0.004 0.006 0.003 0.005 0.009
10 6.794 1.860 -0.037 1.682 1.885 1.669 -0.087 -0.140 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.797 1.850 -0.034 1.645 1.916 1.696 -0.075 -0.146 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.779 1.745 0.013 1.772 1.742 1.710 -0.067 -0.069 -0.086
0.005 0.004 0.003 0.002 0.004
25 6.801 1.887 -0.055 1.739 1.754 1.764 -0.109 -0.112 -0.103
0.009 0.007 0.008 0.006 0.006
26 6.809 1.860 -0.044 1.740 1.757 1.770 -0.097 -0.107 -0.104
0.006 0.007 0.005 0.008 0.007
27 6.798 1.886 -0.054 1.736 1.749 1.768 -0.109 -0.111 -0.103
0.008 0.007 0.008 0.006 0.006
28 6.810 1.861 -0.044 1.737 1.758 1.772 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.806 1.861 -0.044 1.779 1.737 1.743 -0.106 -0.103 -0.095
0.006 0.008 0.006 0.007 0.006
30 6.802 1.863 -0.044 1.741 1.743 1.774 -0.101 -0.102 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.791 1.860 -0.040 1.728 1.769 1.739 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.794 1.873 -0.047 1.758 1.800 1.699 -0.105 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.788 1.860 -0.040 1.735 1.765 1.732 -0.097 -0.107 -0.093
0.006 0.007 0.005 0.007 0.006
34 6.792 1.873 -0.047 1.755 1.799 1.699 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.785 1.862 -0.040 1.711 1.774 1.740 -0.091 -0.109 -0.093
0.006 0.007 0.005 0.007 0.006
36 6.805 1.897 -0.060 1.784 1.784 1.706 -0.114 -0.115 -0.112
0.007 0.006 0.008 0.005 0.009
49 6.827 1.856 -0.045 1.780 1.733 1.780 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.814 1.855 -0.041 1.760 1.761 1.756 -0.103 -0.106 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.856 -0.045 1.783 1.747 1.774 -0.109 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.768 1.757 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.783 1.748 1.774 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.768 1.757 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.798 1.856 -0.039 1.740 1.755 1.757 -0.096 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.832 1.858 -0.046 1.778 1.753 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.797 1.856 -0.039 1.740 1.754 1.756 -0.096 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.858 -0.046 1.778 1.750 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.760 1.765 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.819 1.856 -0.042 1.768 1.754 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.748 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 1.787 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 1.787 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 1.787 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 1.729 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 11.235 0.444 0.219 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.210 0.202
14 11.183 0.349 0.244 1.974 1.982 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.199 0.237 0.248
15 11.232 0.433 0.223 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.216 0.201
16 11.180 0.345 0.249 1.974 1.982 1.975 1.974 1.967 0.005
0.004 0.008 0.008 0.006 0.196 0.237 0.249
17 11.160 0.369 0.219 1.978 1.977 1.975 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.229 0.230 0.199
18 11.207 0.356 0.281 1.974 1.980 1.974 1.972 1.959 0.005
0.003 0.009 0.009 0.004 0.181 0.242 0.259
19 11.186 0.344 0.233 1.973 1.981 1.974 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.235 0.236
20 11.153 0.176 0.344 1.979 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.239 0.226 0.242
21 11.192 0.350 0.231 1.973 1.981 1.974 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.235 0.236
22 11.154 0.169 0.351 1.980 1.979 1.983 1.977 1.978 0.007
0.005 0.003 0.007 0.007 0.239 0.226 0.243
23 11.200 0.381 0.215 1.974 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.232 0.228 0.231
24 11.139 0.422 0.215 1.974 1.986 1.967 1.981 1.968 0.010
0.004 0.003 0.005 0.011 0.217 0.154 0.223
37 11.235 0.384 0.232 1.980 1.980 1.971 1.977 1.979 0.003
0.005 0.007 0.006 0.004 0.229 0.238 0.239
38 11.196 0.384 0.210 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.226
39 11.207 0.352 0.241 1.979 1.980 1.972 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.237
40 11.201 0.381 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
41 11.208 0.350 0.244 1.979 1.980 1.972 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.233 0.234 0.237
42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.228 0.228
43 11.233 0.434 0.190 1.974 1.979 1.977 1.981 1.978 0.006
0.005 0.008 0.005 0.006 0.217 0.227 0.245
44 11.214 0.352 0.246 1.979 1.977 1.972 1.981 1.977 0.005
0.005 0.007 0.005 0.004 0.243 0.238 0.224
45 11.221 0.409 0.202 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.242
46 11.221 0.423 0.188 1.977 1.981 1.976 1.982 1.976 0.006
0.005 0.008 0.005 0.007 0.228 0.237 0.222
47 11.229 0.429 0.193 1.974 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.217 0.226 0.245
48 11.218 0.356 0.245 1.979 1.977 1.971 1.981 1.977 0.005
0.005 0.007 0.005 0.004 0.244 0.239 0.224
61 11.177 0.343 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.166 0.319 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.232 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.161 0.323 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.233
66 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.231
67 11.173 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
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 0.235 0.233 0.223
70 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.235 0.233 0.223
72 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 421 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.49121046 0.43891986 0.37963590 2 1 O
0.48284149 0.91936697 0.38003559 2 2 O
0.98450749 0.15700754 0.38221118 2 3 O
1.00696639 0.66163236 0.38386390 2 4 O
0.65404467 0.15916996 0.38217431 2 5 O
0.62874336 0.66131027 0.38360720 2 6 O
0.81992002 0.44143220 0.37888156 2 7 O
0.81817754 0.89771020 0.38015642 2 8 O
0.14369565 0.43807816 0.37950585 2 9 O
0.15423834 0.91875525 0.38032607 2 10 O
0.32016573 0.17916437 0.37985033 2 11 O
0.31791358 0.63582314 0.40191295 2 12 O
0.66186246 0.32203639 0.37644290 3 13 Zn
0.64409928 0.84602418 0.36656864 3 14 Zn
0.97621416 0.31904847 0.37554062 3 15 Zn
0.99247894 0.84693093 0.36659302 3 16 Zn
0.31765685 0.33933920 0.36710135 3 17 Zn
0.31845862 0.86171856 0.36522257 3 18 Zn
0.48211915 0.08839257 0.36978985 3 19 Zn
0.63817694 0.52025088 0.34801041 3 20 Zn
0.15978234 0.08788450 0.36984834 3 21 Zn
-0.00324846 0.52084139 0.34798179 3 22 Zn
0.81798354 0.06921919 0.37148784 3 23 Zn
0.81819681 0.61092802 0.38843119 3 24 Zn
0.64969371 0.35258834 0.32756269 2 25 O
0.65312504 0.83967567 0.32397113 2 26 O
0.98630457 0.35083035 0.32773246 2 27 O
0.98321321 0.83974677 0.32406580 2 28 O
0.31839585 0.33552371 0.32492038 2 29 O
0.31729454 0.83515716 0.32364838 2 30 O
0.48760840 0.08930673 0.32417098 2 31 O
0.49646914 0.58734885 0.32139484 2 32 O
0.14884788 0.09088374 0.32438227 2 33 O
0.14063153 0.58649708 0.32144924 2 34 O
0.81732365 0.09587943 0.32488301 2 35 O
0.81764661 0.58658862 0.32767344 2 36 O
0.81809904 0.41728891 0.30843552 3 37 Zn
0.81806493 0.93018536 0.31085363 3 38 Zn
0.15840130 0.41408679 0.30795614 3 39 Zn
0.15060792 0.92260474 0.30959683 3 40 Zn
0.47744866 0.41335944 0.30797980 3 41 Zn
0.48465094 0.92259851 0.30962464 3 42 Zn
0.65109212 0.17898773 0.31112244 3 43 Zn
0.65822618 0.68202574 0.30673506 3 44 Zn
0.31826422 0.16363300 0.30936139 3 45 Zn
0.31817442 0.67020583 0.30899608 3 46 Zn
0.98425193 0.17768876 0.31142345 3 47 Zn
0.97816857 0.68175927 0.30690728 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
0.15815366 0.58365310 0.39157060 1 133 Al
0.47524512 0.58453184 0.39181063 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 59
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.3209 D
Electric field for dipole correction = -0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8564 -118089.7305 -118089.7305 0.0367 -4.1716
Dipole moment in unit cell = 0.0000 -0.0000 -7.4181 D
Electric field for dipole correction = -0.000000 0.000000 0.002050 Ry/Bohr/e
siesta: 2 -118090.0409 -118089.6918 -118089.6918 0.0361 -3.7578
Dipole moment in unit cell = 0.0000 -0.0000 -5.5501 D
Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: 3 -118089.8145 -118089.7500 -118089.7505 0.0222 -3.9858
Dipole moment in unit cell = 0.0000 -0.0000 -5.5222 D
Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e
siesta: 4 -118089.8144 -118089.7533 -118089.7533 0.0197 -3.9847
Dipole moment in unit cell = 0.0000 -0.0000 -4.6229 D
Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 5 -118089.8145 -118089.7810 -118089.7810 0.0070 -4.0693
Dipole moment in unit cell = 0.0000 -0.0000 -4.7270 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 6 -118089.8092 -118089.7897 -118089.7897 0.0040 -4.0631
Dipole moment in unit cell = 0.0000 -0.0000 -4.8358 D
Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e
siesta: 7 -118089.8078 -118089.7933 -118089.7933 0.0030 -4.0542
Dipole moment in unit cell = 0.0000 -0.0000 -4.8485 D
Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 8 -118089.8071 -118089.7986 -118089.7986 0.0008 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -4.8585 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 9 -118089.8070 -118089.7986 -118089.7986 0.0007 -4.0598
Dipole moment in unit cell = 0.0000 -0.0000 -4.8596 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 10 -118089.8069 -118089.8027 -118089.8027 0.0003 -4.0601
Dipole moment in unit cell = 0.0000 -0.0000 -4.8599 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8029
siesta: Atomic forces (eV/Ang):
1 0.240268 -0.037338 -0.034465
2 0.089855 -0.097291 0.145670
3 -0.091121 0.016008 -0.065488
4 0.259318 -0.008891 0.008514
5 0.137759 0.146478 0.024427
6 -0.385559 -0.138188 0.095438
7 -0.068791 -0.343940 -0.201562
8 -0.026251 -0.039842 0.004751
9 -0.175253 0.014663 -0.053377
10 -0.072143 -0.090317 0.083986
11 0.016596 0.252580 0.045993
12 -0.504127 0.270997 -0.067558
13 -0.027247 -0.082560 -0.145537
14 0.040536 -0.128948 0.012242
15 -0.178820 0.169066 0.126579
16 0.015303 -0.190815 0.060982
17 0.042214 -0.107139 0.177792
18 -0.091390 -0.075386 0.021703
19 0.144879 0.024530 -0.061166
20 0.162563 0.288013 0.201259
21 -0.203062 0.083087 -0.015775
22 -0.195490 0.177151 0.154123
23 0.087952 0.208538 0.116539
24 -0.145135 0.161631 0.322343
25 0.114232 -0.073519 0.003854
26 -0.066685 -0.173309 -0.096182
27 -0.096707 0.065447 -0.034089
28 0.015169 -0.192224 -0.113328
29 -0.101341 -0.008025 -0.165090
30 0.045500 -0.161255 -0.039216
31 -0.040354 -0.000709 -0.031638
32 -0.148975 -0.095154 0.073593
33 0.098469 -0.248795 -0.087890
34 0.010517 -0.001835 0.134465
35 -0.017819 0.082793 0.091540
36 0.048239 -0.085176 -0.233232
37 -0.006184 -0.146050 0.019015
38 -0.049483 0.125540 -0.174937
39 0.182746 -0.119702 0.143940
40 -0.024046 0.165569 -0.032127
41 -0.115002 0.100288 0.096708
42 0.076515 0.015229 -0.056990
43 -0.045030 -0.138063 -0.033946
44 -0.053840 0.085428 0.166299
45 -0.042345 0.061432 0.067996
46 -0.005503 -0.026015 0.248020
47 0.059070 -0.066963 -0.173611
48 0.096324 0.132412 0.149866
49 0.007437 0.149215 0.545388
50 0.006201 -0.087156 0.668288
51 -0.020014 0.004490 0.014308
52 0.008762 -0.068481 0.407400
53 0.017617 -0.002828 0.007697
54 -0.011598 -0.082295 0.396414
55 -0.002520 0.388378 0.984708
56 0.230120 -0.066795 0.143004
57 -0.007027 0.364263 0.940802
58 -0.224132 -0.082769 0.114795
59 0.006108 0.162469 0.652378
60 -0.001533 -0.116834 0.711796
61 -0.002375 0.047524 0.154698
62 -0.011781 0.079555 -0.333986
63 0.060300 0.071072 0.084518
64 -0.109051 0.073939 -0.046240
65 -0.048559 0.079192 0.091998
66 0.130815 0.073522 -0.047894
67 -0.000656 -0.297451 -0.340444
68 0.003476 0.098539 -0.115238
69 0.092881 -0.377495 -0.320789
70 -0.050930 0.314286 -0.199348
71 -0.087722 -0.357726 -0.335884
72 0.049168 0.318345 -0.198883
73 -0.000575 0.012285 -0.060583
74 0.000020 -0.017496 0.152228
75 0.002250 0.008420 -0.035097
76 0.030964 -0.005741 0.117074
77 0.002906 0.006644 -0.041461
78 -0.025580 -0.007448 0.109462
79 -0.000009 0.062128 0.092879
80 -0.000538 -0.043066 0.043378
81 -0.013918 0.084782 0.104505
82 0.005354 -0.062783 0.059842
83 0.017010 0.083482 0.111957
84 -0.003335 -0.063988 0.064700
85 -0.003527 -0.023874 0.096290
86 0.013256 0.092775 0.006023
87 -0.002593 -0.010392 0.092302
88 -0.003221 0.090871 0.044021
89 0.004021 -0.025790 0.100688
90 -0.013018 0.092711 0.012732
91 0.005394 -0.040098 -0.164178
92 0.005281 0.008610 -0.119306
93 0.001072 -0.051625 -0.187959
94 0.000364 0.015114 -0.111278
95 -0.007388 -0.041855 -0.171879
96 -0.006170 0.012718 -0.115662
97 0.000350 0.035858 0.156239
98 0.000999 0.007119 0.183277
99 0.000262 0.038673 0.157593
100 -0.002625 0.008416 0.186962
101 -0.000065 0.037623 0.157459
102 0.003265 0.007732 0.187208
103 0.002055 -0.010103 0.044181
104 0.002209 -0.029334 0.016226
105 -0.000171 -0.011473 0.039822
106 0.000182 -0.027760 0.012830
107 -0.001431 -0.010245 0.040903
108 -0.001221 -0.027141 0.016415
109 -0.000547 -0.170712 -0.164009
110 -0.001121 -0.164686 -0.184749
111 0.000447 -0.169724 -0.164187
112 0.001145 -0.164098 -0.184413
113 -0.000978 -0.168709 -0.163857
114 -0.000946 -0.164168 -0.187520
115 0.000572 0.052188 -0.209185
116 -0.000531 0.085001 -0.204547
117 -0.001344 0.051846 -0.208076
118 -0.001330 0.083183 -0.205354
119 0.000467 0.049985 -0.208915
120 -0.000002 0.083753 -0.202543
121 0.000005 0.072030 -0.343787
122 0.000179 0.060858 -0.336973
123 0.000018 0.073144 -0.337886
124 0.000281 0.061625 -0.333656
125 -0.000145 0.071442 -0.351673
126 -0.000238 0.059526 -0.348319
127 -0.000051 -0.029098 -0.205160
128 0.000078 -0.031105 -0.206960
129 0.000039 -0.029895 -0.210039
130 -0.000040 -0.031492 -0.209234
131 0.000026 -0.027974 -0.196854
132 -0.000105 -0.029487 -0.195354
133 0.270932 0.067715 -0.111538
134 0.527395 -0.066032 -0.421791
----------------------------------------
Tot -0.152658 0.275256 0.163132
----------------------------------------
Max 0.984708
Res 0.164681 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.527395 constrained
Stress-tensor-Voigt (kbar): -17.22 -15.19 -7.47 0.07 -0.18 0.06
(Free)E + p*V (eV/cell) -118045.8256
Target enthalpy (eV/cell) -118089.8029
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 1.938 0.477 0.035 0.202 0.232 0.152 0.097 0.069 0.136
0.145 0.089 0.069 0.115 0.122
134 1.934 0.474 0.035 0.203 0.231 0.155 0.097 0.068 0.132
0.146 0.088 0.069 0.116 0.121
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.814 -0.020 1.739 1.772 1.714 -0.097 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.792 1.860 -0.037 1.681 1.881 1.669 -0.086 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.031 1.601 1.915 1.711 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.764 1.817 -0.021 1.774 1.757 1.670 -0.095 -0.087 -0.078
0.009 0.006 0.003 0.004 0.005
5 6.785 1.845 -0.031 1.604 1.917 1.716 -0.063 -0.144 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.757 1.815 -0.019 1.772 1.757 1.663 -0.094 -0.087 -0.076
0.008 0.006 0.003 0.004 0.005
7 6.780 1.874 -0.047 1.668 1.868 1.706 -0.090 -0.127 -0.102
0.006 0.006 0.003 0.006 0.008
8 6.796 1.863 -0.039 1.684 1.898 1.666 -0.090 -0.143 -0.073
0.007 0.006 0.005 0.007 0.005
9 6.772 1.814 -0.020 1.737 1.773 1.717 -0.098 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
10 6.789 1.862 -0.037 1.682 1.877 1.667 -0.086 -0.138 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.794 1.850 -0.034 1.640 1.913 1.700 -0.073 -0.145 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.761 1.742 0.016 1.767 1.739 1.693 -0.065 -0.070 -0.079
0.005 0.004 0.004 0.003 0.004
25 6.798 1.887 -0.054 1.738 1.753 1.761 -0.109 -0.111 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.808 1.860 -0.044 1.739 1.757 1.770 -0.096 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.797 1.886 -0.054 1.737 1.750 1.764 -0.109 -0.110 -0.102
0.008 0.007 0.008 0.006 0.006
28 6.809 1.860 -0.044 1.737 1.757 1.771 -0.096 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.809 1.862 -0.044 1.778 1.740 1.744 -0.106 -0.104 -0.095
0.006 0.008 0.006 0.007 0.006
30 6.805 1.863 -0.045 1.742 1.746 1.775 -0.100 -0.103 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.790 1.860 -0.040 1.729 1.768 1.738 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.797 1.871 -0.047 1.758 1.804 1.699 -0.105 -0.114 -0.100
0.007 0.005 0.005 0.005 0.008
33 6.789 1.860 -0.040 1.733 1.766 1.734 -0.096 -0.107 -0.093
0.006 0.007 0.005 0.007 0.006
34 6.796 1.872 -0.047 1.757 1.804 1.699 -0.104 -0.114 -0.100
0.007 0.006 0.005 0.005 0.008
35 6.786 1.862 -0.040 1.713 1.775 1.739 -0.092 -0.109 -0.093
0.006 0.007 0.005 0.007 0.006
36 6.800 1.900 -0.061 1.785 1.776 1.704 -0.114 -0.114 -0.111
0.008 0.006 0.008 0.006 0.008
49 6.824 1.856 -0.044 1.778 1.733 1.779 -0.106 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.760 1.760 1.756 -0.103 -0.106 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.749 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.768 1.757 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.800 1.856 -0.039 1.742 1.754 1.758 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.858 -0.046 1.777 1.751 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.799 1.856 -0.039 1.742 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.830 1.858 -0.045 1.778 1.749 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.819 1.855 -0.042 1.766 1.756 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 1.766 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.227 0.430 0.224 1.975 1.979 1.972 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.214 0.202
14 11.184 0.349 0.245 1.974 1.981 1.975 1.975 1.969 0.005
0.004 0.008 0.008 0.006 0.199 0.237 0.250
15 11.227 0.427 0.225 1.976 1.978 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.247 0.218 0.201
16 11.183 0.349 0.246 1.974 1.982 1.975 1.974 1.968 0.005
0.004 0.008 0.008 0.006 0.197 0.236 0.250
17 11.162 0.370 0.219 1.978 1.976 1.975 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.229 0.230 0.198
18 11.218 0.367 0.277 1.975 1.980 1.975 1.972 1.960 0.005
0.003 0.009 0.009 0.004 0.181 0.241 0.260
19 11.192 0.352 0.229 1.973 1.981 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.236
20 11.157 0.172 0.349 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.241 0.227 0.243
21 11.196 0.356 0.228 1.972 1.981 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.237
22 11.157 0.167 0.353 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.241 0.228 0.244
23 11.199 0.378 0.217 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.232 0.228 0.231
24 11.154 0.421 0.218 1.974 1.986 1.967 1.981 1.969 0.010
0.003 0.003 0.005 0.011 0.219 0.162 0.224
37 11.236 0.391 0.228 1.980 1.980 1.971 1.977 1.979 0.003
0.005 0.007 0.006 0.005 0.227 0.238 0.240
38 11.201 0.389 0.208 1.976 1.979 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.206 0.350 0.243 1.978 1.980 1.972 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.235 0.236
40 11.202 0.384 0.212 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.228
41 11.206 0.346 0.245 1.978 1.980 1.972 1.978 1.977 0.004
0.005 0.006 0.005 0.005 0.232 0.235 0.237
42 11.200 0.380 0.213 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
43 11.229 0.431 0.191 1.974 1.979 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.216 0.227 0.244
44 11.216 0.352 0.247 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.239 0.224
45 11.219 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.241
46 11.213 0.410 0.194 1.977 1.981 1.975 1.982 1.975 0.006
0.005 0.007 0.005 0.007 0.228 0.238 0.222
47 11.225 0.426 0.194 1.974 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.216 0.226 0.244
48 11.219 0.354 0.247 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.240 0.224
61 11.176 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.168 0.320 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.233 0.232
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.227 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
66 11.161 0.324 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.227 0.231
67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
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 0.234 0.233 0.224
70 11.177 0.341 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.232 0.232
71 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 0.234 0.233 0.224
72 11.176 0.341 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0314
* Maximum dynamic memory allocated = 422 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.49198169 0.43785799 0.37932173 2 1 O
0.48305032 0.91932632 0.37971993 2 2 O
0.98440989 0.15620217 0.38246470 2 3 O
1.00599890 0.66109896 0.38408856 2 4 O
0.65507255 0.15815472 0.38259901 2 5 O
0.62914145 0.66008822 0.38384332 2 6 O
0.82062795 0.44201222 0.37825247 2 7 O
0.81875414 0.89549839 0.37971780 2 8 O
0.14345317 0.43715744 0.37919412 2 9 O
0.15421585 0.91878976 0.38003281 2 10 O
0.32103496 0.17849043 0.37985495 2 11 O
0.31681979 0.63715139 0.40046363 2 12 O
0.66220737 0.32073766 0.37668498 3 13 Zn
0.64340157 0.84502351 0.36625784 3 14 Zn
0.97625960 0.31920532 0.37591483 3 15 Zn
0.99313841 0.84638468 0.36628652 3 16 Zn
0.31833345 0.33814231 0.36734474 3 17 Zn
0.31855650 0.86128224 0.36540618 3 18 Zn
0.48387779 0.08896476 0.36969761 3 19 Zn
0.64160648 0.51996127 0.34816132 3 20 Zn
0.15878295 0.08869008 0.36987249 3 21 Zn
-0.00745730 0.52034895 0.34806896 3 22 Zn
0.81897880 0.06890650 0.37184070 3 23 Zn
0.81811087 0.61236870 0.39050197 3 24 Zn
0.65044286 0.35265985 0.32757817 2 25 O
0.65302667 0.83939704 0.32370066 2 26 O
0.98559633 0.35090293 0.32784742 2 27 O
0.98367796 0.83958806 0.32374099 2 28 O
0.31790141 0.33666788 0.32489733 2 29 O
0.31700730 0.83619218 0.32384756 2 30 O
0.48752282 0.08918246 0.32411924 2 31 O
0.49609860 0.58706466 0.32200351 2 32 O
0.14968085 0.09079172 0.32436934 2 33 O
0.14053538 0.58596340 0.32197253 2 34 O
0.81702978 0.09553565 0.32513786 2 35 O
0.81747532 0.58570536 0.32677246 2 36 O
0.81825488 0.41582204 0.30814062 3 37 Zn
0.81779470 0.93088473 0.31057053 3 38 Zn
0.15896785 0.41451076 0.30795614 3 39 Zn
0.15060984 0.92393559 0.30948754 3 40 Zn
0.47729785 0.41432737 0.30799508 3 41 Zn
0.48503339 0.92340575 0.30950926 3 42 Zn
0.65098690 0.17948714 0.31137496 3 43 Zn
0.65754889 0.68183440 0.30682791 3 44 Zn
0.31825102 0.16425077 0.30942356 3 45 Zn
0.31830573 0.67002143 0.30910086 3 46 Zn
0.98439855 0.17821485 0.31145408 3 47 Zn
0.97936134 0.68202495 0.30693229 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
0.15844048 0.58350994 0.39073895 1 133 Al
0.47677753 0.58440791 0.39079465 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 60
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.4012 D
Electric field for dipole correction = -0.000000 0.000000 0.001216 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9102 -118089.8028 -118089.8028 0.0347 -4.0305
Dipole moment in unit cell = 0.0000 -0.0000 -5.0500 D
Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 2 -118089.9466 -118089.8523 -118089.8523 0.0206 -4.0761
Dipole moment in unit cell = 0.0000 -0.0000 -4.8181 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 3 -118089.8998 -118089.8478 -118089.8478 0.0179 -4.0615
Dipole moment in unit cell = 0.0000 -0.0000 -4.6711 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 4 -118089.8901 -118089.8639 -118089.8639 0.0081 -4.0771
Dipole moment in unit cell = 0.0000 -0.0000 -4.5988 D
Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 5 -118089.8900 -118089.8691 -118089.8691 0.0053 -4.0813
Dipole moment in unit cell = 0.0000 -0.0000 -4.6738 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 6 -118089.8864 -118089.8771 -118089.8771 0.0016 -4.0495
Dipole moment in unit cell = 0.0000 -0.0000 -4.6805 D
Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 7 -118089.8863 -118089.8777 -118089.8777 0.0015 -4.0471
Dipole moment in unit cell = 0.0000 -0.0000 -4.5882 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 8 -118089.8866 -118089.8811 -118089.8811 0.0008 -4.0571
Dipole moment in unit cell = 0.0000 -0.0000 -4.5912 D
Electric field for dipole correction = -0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 9 -118089.8866 -118089.8813 -118089.8813 0.0007 -4.0567
Dipole moment in unit cell = 0.0000 -0.0000 -4.6118 D
Electric field for dipole correction = -0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 10 -118089.8865 -118089.8840 -118089.8841 0.0003 -4.0560
Dipole moment in unit cell = 0.0000 -0.0000 -4.6075 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8850
siesta: Atomic forces (eV/Ang):
1 0.292452 -0.020674 0.037731
2 0.210529 -0.022760 0.225124
3 -0.085162 0.258599 -0.032837
4 0.165703 -0.002770 0.006495
5 0.154964 0.177079 0.009158
6 0.063255 0.111543 0.041866
7 -0.176259 0.014938 -0.006580
8 -0.202815 0.056116 0.080091
9 -0.175694 0.026047 0.017488
10 -0.157896 0.003843 0.181271
11 -0.028158 0.147082 0.077458
12 0.239018 0.204934 -0.079658
13 -0.050176 0.047370 -0.228581
14 0.127024 -0.015816 -0.100763
15 -0.102357 -0.016213 -0.001862
16 0.040245 -0.155771 -0.101675
17 -0.062162 0.165151 -0.007123
18 -0.124035 -0.174007 -0.071882
19 -0.074384 -0.162024 -0.058182
20 0.041565 0.202098 0.117054
21 0.002660 -0.140542 -0.054687
22 0.099985 0.196567 0.128833
23 -0.046272 0.020500 -0.045196
24 -0.066508 0.057715 0.079574
25 -0.013901 -0.104378 0.002443
26 -0.050446 -0.086990 -0.026852
27 0.006065 0.002731 -0.100502
28 -0.050741 -0.052726 -0.041087
29 0.035336 -0.159765 -0.068417
30 0.093687 -0.285770 -0.199558
31 -0.020313 0.102721 0.018377
32 -0.100038 -0.034075 0.053866
33 -0.045370 -0.106676 -0.047024
34 0.004134 0.053267 0.103027
35 0.063319 0.155836 0.067852
36 0.030174 -0.053835 -0.214490
37 -0.008985 -0.296757 -0.022577
38 0.021236 -0.044062 -0.091142
39 0.015268 -0.063074 0.203250
40 0.027295 0.004115 0.037059
41 -0.078340 0.015383 0.174080
42 -0.045287 -0.138919 0.015256
43 -0.002567 -0.182413 -0.143052
44 -0.093531 0.011259 0.069059
45 -0.005076 0.093330 0.029420
46 -0.063964 0.108560 0.302620
47 0.017010 -0.103999 -0.136894
48 0.216329 -0.028085 0.103781
49 0.008129 0.122807 0.393765
50 0.003741 -0.070245 0.618821
51 -0.025105 0.010794 0.020786
52 0.011762 -0.054927 0.359638
53 0.018825 0.012189 0.032452
54 -0.012796 -0.076772 0.357912
55 0.003867 0.385816 1.004774
56 0.199238 -0.072492 0.163105
57 -0.009115 0.361597 0.963604
58 -0.199494 -0.089074 0.094419
59 0.004079 0.165457 0.664718
60 0.002767 -0.126414 0.766509
61 -0.015645 0.060758 0.144618
62 -0.008992 0.094344 -0.303614
63 0.065505 0.080276 0.084812
64 -0.095136 0.085064 -0.065552
65 -0.040531 0.078052 0.084982
66 0.114320 0.081535 -0.057816
67 -0.001681 -0.303888 -0.341466
68 0.000902 0.100648 -0.109796
69 0.094214 -0.371836 -0.331942
70 -0.041212 0.293435 -0.192172
71 -0.086584 -0.369964 -0.340079
72 0.041993 0.297269 -0.196200
73 0.001583 0.011233 -0.059283
74 -0.000126 -0.019185 0.148903
75 0.001142 0.007600 -0.037103
76 0.028595 -0.006928 0.114692
77 0.001882 0.007864 -0.040786
78 -0.023007 -0.008803 0.106219
79 0.000205 0.062142 0.095077
80 -0.000321 -0.043402 0.045773
81 -0.012566 0.083142 0.106273
82 0.003894 -0.059847 0.059851
83 0.015450 0.084407 0.111019
84 -0.002107 -0.061814 0.065662
85 -0.003642 -0.023758 0.094814
86 0.013027 0.091489 0.009211
87 -0.001699 -0.010901 0.092565
88 -0.003429 0.088884 0.043614
89 0.003252 -0.025193 0.102919
90 -0.012608 0.091217 0.015471
91 0.005432 -0.038188 -0.164475
92 0.004379 0.008243 -0.119420
93 0.000175 -0.049871 -0.187620
94 0.000643 0.014594 -0.112811
95 -0.006554 -0.040670 -0.172444
96 -0.005544 0.013427 -0.115981
97 0.000166 0.035942 0.156454
98 0.001011 0.007607 0.182761
99 0.000307 0.038639 0.157841
100 -0.002543 0.008759 0.186360
101 0.000100 0.037471 0.157436
102 0.003190 0.008100 0.186726
103 0.002232 -0.010526 0.043900
104 0.002190 -0.029156 0.016186
105 -0.000338 -0.011788 0.039525
106 0.000071 -0.027737 0.012984
107 -0.001441 -0.010686 0.040853
108 -0.001064 -0.026960 0.016762
109 -0.000418 -0.170724 -0.163974
110 -0.001122 -0.164692 -0.184466
111 0.000439 -0.169688 -0.164346
112 0.001145 -0.164006 -0.184063
113 -0.001095 -0.168795 -0.164036
114 -0.000948 -0.164150 -0.187156
115 0.000506 0.052480 -0.209242
116 -0.000652 0.084721 -0.204519
117 -0.001360 0.052100 -0.207945
118 -0.001288 0.082957 -0.205380
119 0.000552 0.050299 -0.208996
120 0.000072 0.083438 -0.202642
121 -0.000035 0.071966 -0.343425
122 0.000166 0.060983 -0.336690
123 0.000050 0.073116 -0.337547
124 0.000283 0.061732 -0.333354
125 -0.000150 0.071392 -0.351298
126 -0.000223 0.059670 -0.348018
127 -0.000052 -0.029185 -0.205580
128 0.000083 -0.031150 -0.207409
129 0.000041 -0.029973 -0.210466
130 -0.000041 -0.031546 -0.209676
131 0.000026 -0.028055 -0.197278
132 -0.000108 -0.029525 -0.195801
133 0.099241 -0.062304 -0.208039
134 -0.441212 -0.113048 -0.135068
----------------------------------------
Tot -0.264300 0.122476 -0.388592
----------------------------------------
Max 1.004774
Res 0.155780 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.441212 constrained
Stress-tensor-Voigt (kbar): -17.42 -14.99 -7.56 -0.07 -0.31 0.01
(Free)E + p*V (eV/cell) -118045.8093
Target enthalpy (eV/cell) -118089.8850
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 1.941 0.470 0.035 0.201 0.236 0.151 0.098 0.067 0.135
0.148 0.091 0.067 0.118 0.125
134 1.941 0.472 0.035 0.202 0.235 0.151 0.097 0.067 0.135
0.148 0.090 0.067 0.118 0.125
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.813 -0.020 1.737 1.777 1.713 -0.097 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.795 1.859 -0.037 1.681 1.887 1.670 -0.087 -0.140 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.782 1.847 -0.031 1.604 1.917 1.710 -0.063 -0.145 -0.087
0.006 0.006 0.004 0.006 0.007
4 6.763 1.817 -0.021 1.775 1.753 1.670 -0.094 -0.086 -0.078
0.009 0.006 0.003 0.004 0.005
5 6.786 1.846 -0.031 1.603 1.916 1.717 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.768 1.818 -0.022 1.777 1.753 1.677 -0.095 -0.086 -0.080
0.008 0.006 0.003 0.004 0.005
7 6.778 1.879 -0.049 1.678 1.851 1.708 -0.095 -0.122 -0.103
0.006 0.006 0.004 0.006 0.008
8 6.797 1.863 -0.040 1.683 1.904 1.665 -0.091 -0.144 -0.073
0.008 0.006 0.004 0.006 0.005
9 6.772 1.812 -0.019 1.735 1.779 1.716 -0.097 -0.092 -0.088
0.004 0.006 0.003 0.005 0.009
10 6.792 1.860 -0.037 1.682 1.883 1.668 -0.087 -0.139 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.795 1.850 -0.034 1.641 1.915 1.698 -0.073 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.758 1.741 0.016 1.765 1.738 1.691 -0.065 -0.069 -0.078
0.005 0.004 0.003 0.002 0.004
25 6.799 1.886 -0.054 1.738 1.753 1.763 -0.109 -0.111 -0.102
0.008 0.007 0.008 0.006 0.006
26 6.810 1.860 -0.044 1.737 1.758 1.773 -0.096 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.886 -0.054 1.736 1.749 1.766 -0.108 -0.110 -0.103
0.008 0.007 0.008 0.006 0.006
28 6.810 1.860 -0.044 1.735 1.759 1.774 -0.095 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.809 1.861 -0.044 1.778 1.741 1.743 -0.106 -0.104 -0.094
0.006 0.008 0.006 0.007 0.006
30 6.801 1.862 -0.044 1.740 1.743 1.775 -0.100 -0.102 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.792 1.860 -0.040 1.730 1.770 1.740 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.793 1.872 -0.047 1.758 1.798 1.699 -0.105 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.791 1.860 -0.040 1.734 1.767 1.735 -0.096 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.792 1.873 -0.047 1.756 1.800 1.698 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.784 1.862 -0.040 1.712 1.772 1.738 -0.091 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.806 1.896 -0.060 1.787 1.784 1.706 -0.115 -0.115 -0.112
0.008 0.006 0.008 0.005 0.009
49 6.827 1.856 -0.045 1.780 1.734 1.779 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.762 1.760 1.758 -0.104 -0.106 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.769 1.756 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.798 1.856 -0.039 1.741 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.776 1.752 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.798 1.856 -0.039 1.742 1.753 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.229 0.434 0.223 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.246 0.213 0.202
14 11.185 0.351 0.245 1.974 1.981 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.197 0.238 0.250
15 11.227 0.429 0.223 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.246 0.216 0.201
16 11.183 0.348 0.247 1.974 1.981 1.975 1.974 1.968 0.005
0.004 0.008 0.008 0.006 0.197 0.237 0.250
17 11.161 0.369 0.220 1.978 1.976 1.975 1.983 1.969 0.008
0.007 0.008 0.005 0.006 0.228 0.230 0.199
18 11.211 0.361 0.277 1.974 1.980 1.974 1.972 1.960 0.005
0.003 0.009 0.009 0.004 0.181 0.242 0.259
19 11.190 0.350 0.229 1.973 1.981 1.975 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.235
20 11.154 0.175 0.347 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.240 0.225 0.243
21 11.194 0.356 0.228 1.973 1.981 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.236
22 11.154 0.174 0.348 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.239 0.226 0.243
23 11.196 0.378 0.216 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.231 0.228 0.231
24 11.147 0.435 0.209 1.974 1.986 1.968 1.981 1.969 0.010
0.003 0.003 0.005 0.011 0.216 0.151 0.223
37 11.230 0.379 0.234 1.980 1.980 1.971 1.977 1.978 0.003
0.005 0.007 0.006 0.005 0.228 0.238 0.239
38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.205 0.350 0.242 1.978 1.980 1.972 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.236
40 11.200 0.379 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
41 11.207 0.350 0.243 1.978 1.980 1.972 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.237
42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
43 11.232 0.432 0.191 1.974 1.979 1.977 1.981 1.978 0.006
0.005 0.008 0.005 0.006 0.218 0.227 0.244
44 11.212 0.348 0.248 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.239 0.224
45 11.218 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.241
46 11.220 0.419 0.190 1.977 1.981 1.976 1.982 1.976 0.006
0.005 0.008 0.005 0.007 0.229 0.238 0.222
47 11.231 0.433 0.191 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.218 0.226 0.244
48 11.214 0.350 0.248 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.243 0.239 0.223
61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.166 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 0.232 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.228 0.231
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
66 11.162 0.325 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.228 0.231
67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.174 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
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 0.234 0.233 0.224
70 11.176 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 424 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.49275292 0.43679611 0.37900755 2 1 O
0.48325914 0.91928567 0.37940426 2 2 O
0.98431229 0.15539680 0.38271822 2 3 O
1.00503140 0.66056557 0.38431323 2 4 O
0.65610043 0.15713947 0.38302370 2 5 O
0.62953955 0.65886618 0.38407944 2 6 O
0.82133589 0.44259223 0.37762339 2 7 O
0.81933074 0.89328658 0.37927918 2 8 O
0.14321070 0.43623673 0.37888238 2 9 O
0.15419336 0.91882427 0.37973954 2 10 O
0.32190418 0.17781648 0.37985956 2 11 O
0.31572601 0.63847964 0.39901430 2 12 O
0.66255228 0.31943894 0.37692706 3 13 Zn
0.64270386 0.84402285 0.36594704 3 14 Zn
0.97630505 0.31936217 0.37628905 3 15 Zn
0.99379787 0.84583843 0.36598002 3 16 Zn
0.31901006 0.33694541 0.36758813 3 17 Zn
0.31865437 0.86084592 0.36558980 3 18 Zn
0.48563643 0.08953696 0.36960537 3 19 Zn
0.64503602 0.51967165 0.34831223 3 20 Zn
0.15778355 0.08949567 0.36989663 3 21 Zn
-0.01166614 0.51985651 0.34815613 3 22 Zn
0.81997405 0.06859382 0.37219355 3 23 Zn
0.81802494 0.61380938 0.39257274 3 24 Zn
0.65119200 0.35273137 0.32759365 2 25 O
0.65292831 0.83911841 0.32343018 2 26 O
0.98488808 0.35097550 0.32796239 2 27 O
0.98414270 0.83942934 0.32341618 2 28 O
0.31740698 0.33781206 0.32487429 2 29 O
0.31672006 0.83722721 0.32404674 2 30 O
0.48743724 0.08905819 0.32406750 2 31 O
0.49572807 0.58678047 0.32261218 2 32 O
0.15051382 0.09069970 0.32435641 2 33 O
0.14043922 0.58542972 0.32249582 2 34 O
0.81673590 0.09519187 0.32539272 2 35 O
0.81730403 0.58482209 0.32587148 2 36 O
0.81841072 0.41435517 0.30784573 3 37 Zn
0.81752447 0.93158410 0.31028743 3 38 Zn
0.15953440 0.41493472 0.30795614 3 39 Zn
0.15061175 0.92526645 0.30937826 3 40 Zn
0.47714705 0.41529531 0.30801037 3 41 Zn
0.48541585 0.92421299 0.30939387 3 42 Zn
0.65088168 0.17998654 0.31162747 3 43 Zn
0.65687160 0.68164306 0.30692076 3 44 Zn
0.31823782 0.16486854 0.30948572 3 45 Zn
0.31843704 0.66983703 0.30920564 3 46 Zn
0.98454516 0.17874094 0.31148472 3 47 Zn
0.98055411 0.68229064 0.30695731 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
0.15872730 0.58336679 0.38990730 1 133 Al
0.47830994 0.58428398 0.38977867 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 61
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -3.9729 D
Electric field for dipole correction = -0.000000 0.000000 0.001098 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8611 -118089.7387 -118089.7387 0.0381 -4.0459
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: 2 -118089.9101 -118089.7896 -118089.7896 0.0251 -4.0214
Dipole moment in unit cell = 0.0000 -0.0000 -4.8725 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 3 -118089.8484 -118089.7859 -118089.7860 0.0177 -4.0322
Dipole moment in unit cell = 0.0000 -0.0000 -4.5860 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118089.8391 -118089.8031 -118089.8031 0.0103 -4.0664
Dipole moment in unit cell = 0.0000 -0.0000 -4.3312 D
Electric field for dipole correction = -0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 5 -118089.8390 -118089.8138 -118089.8138 0.0058 -4.0918
Dipole moment in unit cell = 0.0000 -0.0000 -4.3788 D
Electric field for dipole correction = -0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 6 -118089.8349 -118089.8228 -118089.8228 0.0022 -4.0586
Dipole moment in unit cell = 0.0000 -0.0000 -4.4135 D
Electric field for dipole correction = -0.000000 0.000000 0.001220 Ry/Bohr/e
siesta: 7 -118089.8344 -118089.8242 -118089.8242 0.0017 -4.0496
Dipole moment in unit cell = 0.0000 -0.0000 -4.3416 D
Electric field for dipole correction = -0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 8 -118089.8346 -118089.8281 -118089.8281 0.0008 -4.0578
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: 9 -118089.8347 -118089.8285 -118089.8285 0.0007 -4.0576
Dipole moment in unit cell = 0.0000 -0.0000 -4.3634 D
Electric field for dipole correction = -0.000000 0.000000 0.001206 Ry/Bohr/e
siesta: 10 -118089.8344 -118089.8315 -118089.8315 0.0002 -4.0573
Dipole moment in unit cell = 0.0000 -0.0000 -4.3639 D
Electric field for dipole correction = -0.000000 0.000000 0.001206 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8318
siesta: Atomic forces (eV/Ang):
1 0.335423 -0.032437 0.087805
2 0.331952 0.056726 0.278283
3 -0.074345 0.499674 0.013228
4 0.064052 -0.015598 0.011993
5 0.178156 0.192325 0.022225
6 0.578297 0.349095 0.007404
7 -0.295760 0.283630 0.280215
8 -0.375030 0.197806 0.117914
9 -0.159330 0.007877 0.071950
10 -0.251571 0.110510 0.261054
11 -0.065938 0.031337 0.114295
12 0.943778 0.194596 -0.126471
13 -0.066167 0.315278 -0.250882
14 0.254830 0.015739 -0.108303
15 -0.036073 -0.184648 -0.183887
16 0.043271 -0.145035 -0.169016
17 -0.166008 0.466509 -0.210297
18 -0.160364 -0.285633 -0.189687
19 -0.323068 -0.335228 -0.057020
20 0.147186 0.103808 0.030793
21 0.165062 -0.330064 -0.099914
22 -0.151360 0.214803 0.090812
23 -0.173594 -0.176814 -0.243425
24 -0.004162 -0.091184 -0.230639
25 -0.137012 -0.129597 -0.000737
26 -0.035671 0.001199 0.029519
27 0.102121 -0.064556 -0.167645
28 -0.113575 0.092489 0.019195
29 0.173193 -0.324099 0.023553
30 0.140739 -0.408996 -0.359896
31 0.000260 0.210448 0.069649
32 -0.052703 0.029975 0.047461
33 -0.189407 0.035992 -0.003315
34 -0.006161 0.112491 0.069069
35 0.134625 0.218082 0.045372
36 0.016302 -0.036099 -0.116149
37 -0.013072 -0.341724 0.002807
38 0.092349 -0.203051 -0.093007
39 -0.176017 0.002305 0.264043
40 0.086292 -0.066408 0.101352
41 -0.043351 0.009380 0.244890
42 -0.183437 -0.242317 0.099948
43 0.039069 -0.252653 -0.260493
44 -0.154713 -0.059113 -0.017007
45 0.038026 0.154908 -0.012741
46 -0.126390 0.241275 0.341380
47 -0.025125 -0.152792 -0.097394
48 0.304881 -0.171691 0.068434
49 0.008608 0.099079 0.230917
50 0.001224 -0.054567 0.564155
51 -0.030097 0.017207 0.026513
52 0.014521 -0.041887 0.310481
53 0.020021 0.027266 0.057280
54 -0.013556 -0.071295 0.317377
55 0.010495 0.383610 1.021070
56 0.168958 -0.078299 0.181314
57 -0.011307 0.359265 0.985234
58 -0.175323 -0.095349 0.073935
59 0.002045 0.168903 0.675717
60 0.007016 -0.136821 0.817512
61 -0.028966 0.074542 0.134948
62 -0.006117 0.108877 -0.272154
63 0.070592 0.089370 0.085918
64 -0.081457 0.096156 -0.084130
65 -0.032327 0.076977 0.078366
66 0.098273 0.089314 -0.067236
67 -0.002845 -0.310532 -0.342029
68 -0.001636 0.103150 -0.103509
69 0.095687 -0.366353 -0.342633
70 -0.030904 0.272967 -0.184738
71 -0.085871 -0.382564 -0.344444
72 0.034117 0.276243 -0.193645
73 0.003772 0.010256 -0.058063
74 -0.000278 -0.020907 0.145750
75 0.000141 0.006846 -0.039340
76 0.026107 -0.008095 0.112538
77 0.000834 0.009160 -0.040326
78 -0.020313 -0.010092 0.103249
79 0.000471 0.062305 0.097378
80 -0.000115 -0.043980 0.048141
81 -0.011207 0.081601 0.108081
82 0.002511 -0.057112 0.059837
83 0.013938 0.085378 0.110166
84 -0.000905 -0.059770 0.066601
85 -0.003716 -0.023763 0.093284
86 0.012770 0.090321 0.012212
87 -0.000797 -0.011539 0.092812
88 -0.003637 0.087079 0.042926
89 0.002437 -0.024729 0.105093
90 -0.012183 0.089841 0.018041
91 0.005448 -0.036390 -0.164791
92 0.003544 0.007984 -0.119404
93 -0.000703 -0.048216 -0.187235
94 0.000910 0.014094 -0.114225
95 -0.005698 -0.039594 -0.173065
96 -0.004961 0.014251 -0.116149
97 -0.000019 0.035993 0.156622
98 0.001016 0.008001 0.182324
99 0.000328 0.038612 0.158069
100 -0.002467 0.008993 0.185906
101 0.000276 0.037337 0.157393
102 0.003108 0.008377 0.186355
103 0.002352 -0.010807 0.043709
104 0.002184 -0.028980 0.016155
105 -0.000458 -0.011979 0.039243
106 -0.000025 -0.027716 0.013105
107 -0.001454 -0.011007 0.040834
108 -0.000954 -0.026770 0.017108
109 -0.000304 -0.170703 -0.163824
110 -0.001132 -0.164659 -0.184127
111 0.000436 -0.169621 -0.164389
112 0.001165 -0.163884 -0.183653
113 -0.001209 -0.168847 -0.164100
114 -0.000950 -0.164100 -0.186731
115 0.000441 0.052672 -0.209269
116 -0.000760 0.084413 -0.204435
117 -0.001383 0.052260 -0.207785
118 -0.001259 0.082705 -0.205338
119 0.000638 0.050526 -0.209030
120 0.000147 0.083081 -0.202681
121 -0.000045 0.071792 -0.343756
122 0.000161 0.061016 -0.337131
123 0.000074 0.072992 -0.337911
124 0.000288 0.061728 -0.333755
125 -0.000159 0.071230 -0.351623
126 -0.000229 0.059712 -0.348429
127 -0.000053 -0.029147 -0.205131
128 0.000090 -0.031074 -0.206978
129 0.000044 -0.029925 -0.210022
130 -0.000042 -0.031479 -0.209234
131 0.000025 -0.028010 -0.196831
132 -0.000114 -0.029441 -0.195367
133 -0.119095 -0.201663 -0.326575
134 -1.397972 -0.201177 0.073945
----------------------------------------
Tot -0.867325 0.219161 -0.970884
----------------------------------------
Max 1.397972
Res 0.196482 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.397972 constrained
Stress-tensor-Voigt (kbar): -17.58 -14.88 -7.58 -0.23 -0.46 -0.05
(Free)E + p*V (eV/cell) -118045.6699
Target enthalpy (eV/cell) -118089.8318
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 1.946 0.464 0.036 0.201 0.240 0.149 0.098 0.066 0.134
0.151 0.092 0.066 0.120 0.127
134 1.949 0.470 0.035 0.201 0.239 0.147 0.097 0.067 0.139
0.149 0.091 0.066 0.120 0.128
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.813 -0.019 1.734 1.781 1.712 -0.097 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.798 1.857 -0.036 1.681 1.893 1.670 -0.087 -0.141 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.784 1.847 -0.031 1.606 1.919 1.710 -0.064 -0.145 -0.086
0.006 0.006 0.004 0.006 0.007
4 6.760 1.817 -0.020 1.775 1.747 1.671 -0.093 -0.085 -0.077
0.008 0.006 0.003 0.004 0.005
5 6.786 1.847 -0.032 1.602 1.915 1.718 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.779 1.821 -0.025 1.782 1.747 1.692 -0.095 -0.085 -0.085
0.008 0.006 0.004 0.004 0.005
7 6.775 1.884 -0.050 1.687 1.835 1.710 -0.098 -0.118 -0.104
0.006 0.006 0.004 0.006 0.009
8 6.797 1.862 -0.040 1.682 1.909 1.664 -0.092 -0.144 -0.072
0.008 0.006 0.004 0.006 0.005
9 6.772 1.811 -0.019 1.732 1.784 1.714 -0.096 -0.092 -0.088
0.004 0.006 0.003 0.005 0.009
10 6.795 1.858 -0.037 1.682 1.888 1.668 -0.087 -0.140 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.796 1.850 -0.034 1.643 1.916 1.697 -0.072 -0.145 -0.086
0.006 0.006 0.004 0.006 0.007
12 6.756 1.741 0.017 1.764 1.738 1.689 -0.066 -0.067 -0.077
0.005 0.004 0.003 0.002 0.004
25 6.799 1.886 -0.054 1.737 1.752 1.765 -0.108 -0.111 -0.103
0.008 0.007 0.008 0.006 0.006
26 6.812 1.860 -0.044 1.736 1.759 1.776 -0.096 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
27 6.796 1.886 -0.054 1.735 1.748 1.768 -0.108 -0.110 -0.103
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.732 1.760 1.777 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.809 1.861 -0.044 1.778 1.742 1.742 -0.106 -0.104 -0.094
0.006 0.008 0.006 0.007 0.006
30 6.797 1.862 -0.043 1.737 1.740 1.775 -0.100 -0.101 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.794 1.860 -0.041 1.730 1.771 1.741 -0.095 -0.109 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.790 1.874 -0.047 1.759 1.791 1.699 -0.104 -0.112 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.792 1.860 -0.041 1.734 1.768 1.736 -0.096 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.788 1.874 -0.047 1.756 1.794 1.696 -0.103 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.781 1.862 -0.039 1.711 1.769 1.738 -0.090 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.811 1.893 -0.060 1.789 1.790 1.708 -0.116 -0.115 -0.113
0.008 0.006 0.007 0.005 0.009
49 6.830 1.856 -0.045 1.782 1.736 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.763 1.759 1.759 -0.104 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.043 1.769 1.757 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
53 6.832 1.856 -0.045 1.782 1.747 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.043 1.769 1.757 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.797 1.856 -0.039 1.740 1.755 1.755 -0.096 -0.107 -0.098
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.776 1.754 1.772 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.798 1.856 -0.039 1.742 1.752 1.758 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.776 1.753 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.816 1.856 -0.042 1.766 1.753 1.762 -0.103 -0.107 -0.102
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -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 1.770 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 11.231 0.439 0.222 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.212 0.202
14 11.187 0.354 0.244 1.973 1.981 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.196 0.238 0.250
15 11.227 0.432 0.221 1.975 1.979 1.973 1.991 1.964 0.010
0.006 0.006 0.002 0.006 0.245 0.214 0.202
16 11.183 0.348 0.248 1.973 1.981 1.975 1.974 1.967 0.006
0.004 0.008 0.008 0.006 0.197 0.238 0.249
17 11.162 0.368 0.221 1.977 1.976 1.975 1.983 1.968 0.008
0.007 0.008 0.004 0.007 0.228 0.230 0.199
18 11.203 0.356 0.278 1.973 1.980 1.974 1.972 1.959 0.005
0.003 0.009 0.009 0.004 0.181 0.242 0.257
19 11.188 0.349 0.229 1.974 1.981 1.975 1.979 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.234
20 11.149 0.179 0.343 1.980 1.979 1.983 1.977 1.978 0.007
0.005 0.003 0.007 0.007 0.238 0.223 0.241
21 11.192 0.355 0.228 1.973 1.982 1.974 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.235
22 11.150 0.180 0.342 1.980 1.979 1.983 1.977 1.978 0.007
0.005 0.003 0.007 0.007 0.238 0.224 0.241
23 11.195 0.379 0.215 1.973 1.983 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.228 0.230
24 11.143 0.452 0.199 1.975 1.986 1.971 1.981 1.969 0.010
0.003 0.003 0.006 0.011 0.212 0.141 0.223
37 11.223 0.368 0.240 1.981 1.980 1.970 1.977 1.978 0.003
0.005 0.007 0.006 0.004 0.229 0.238 0.239
38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.205 0.351 0.242 1.978 1.980 1.972 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.233 0.233 0.236
40 11.197 0.375 0.215 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
41 11.208 0.353 0.241 1.978 1.980 1.972 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.233 0.234 0.237
42 11.197 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
43 11.235 0.434 0.191 1.974 1.980 1.977 1.981 1.978 0.006
0.005 0.008 0.005 0.006 0.219 0.227 0.245
44 11.209 0.345 0.249 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.243 0.239 0.223
45 11.218 0.404 0.203 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.241
46 11.226 0.428 0.187 1.977 1.981 1.976 1.982 1.976 0.006
0.005 0.008 0.005 0.007 0.230 0.238 0.221
47 11.237 0.439 0.188 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.219 0.227 0.244
48 11.209 0.346 0.249 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.243 0.239 0.222
61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.164 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.231 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
64 11.163 0.325 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
66 11.163 0.326 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.231
67 11.173 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.174 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
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 0.234 0.233 0.224
70 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
71 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 0.235 0.233 0.224
72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 426 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.49205492 0.43775717 0.37929190 2 1 O
0.48307014 0.91932246 0.37968996 2 2 O
0.98440063 0.15612571 0.38248877 2 3 O
1.00590704 0.66104832 0.38410990 2 4 O
0.65517014 0.15805832 0.38263933 2 5 O
0.62917925 0.65997220 0.38386574 2 6 O
0.82069517 0.44206729 0.37819274 2 7 O
0.81880889 0.89528839 0.37967616 2 8 O
0.14343015 0.43707003 0.37916452 2 9 O
0.15421371 0.91879304 0.38000496 2 10 O
0.32111749 0.17842644 0.37985538 2 11 O
0.31671594 0.63727751 0.40032602 2 12 O
0.66224012 0.32061435 0.37670796 3 13 Zn
0.64333532 0.84492850 0.36622833 3 14 Zn
0.97626392 0.31922021 0.37595037 3 15 Zn
0.99320102 0.84633282 0.36625742 3 16 Zn
0.31839769 0.33802867 0.36736785 3 17 Zn
0.31856579 0.86124081 0.36542362 3 18 Zn
0.48404477 0.08901909 0.36968885 3 19 Zn
0.64193210 0.51993377 0.34817565 3 20 Zn
0.15868806 0.08876657 0.36987478 3 21 Zn
-0.00785692 0.52030219 0.34807724 3 22 Zn
0.81907329 0.06887681 0.37187420 3 23 Zn
0.81810272 0.61250549 0.39069858 3 24 Zn
0.65051398 0.35266664 0.32757964 2 25 O
0.65301734 0.83937059 0.32367498 2 26 O
0.98552908 0.35090982 0.32785834 2 27 O
0.98372208 0.83957299 0.32371015 2 28 O
0.31785447 0.33677652 0.32489514 2 29 O
0.31698003 0.83629046 0.32386647 2 30 O
0.48751469 0.08917066 0.32411433 2 31 O
0.49606342 0.58703767 0.32206130 2 32 O
0.14975994 0.09078298 0.32436811 2 33 O
0.14052625 0.58591273 0.32202222 2 34 O
0.81700187 0.09550301 0.32516206 2 35 O
0.81745905 0.58562149 0.32668691 2 36 O
0.81826968 0.41568277 0.30811263 3 37 Zn
0.81776904 0.93095113 0.31054365 3 38 Zn
0.15902165 0.41455101 0.30795614 3 39 Zn
0.15061002 0.92406195 0.30947717 3 40 Zn
0.47728354 0.41441927 0.30799653 3 41 Zn
0.48506971 0.92348240 0.30949830 3 42 Zn
0.65097691 0.17953455 0.31139893 3 43 Zn
0.65748459 0.68181623 0.30683672 3 44 Zn
0.31824977 0.16430943 0.30942946 3 45 Zn
0.31831820 0.67000392 0.30911081 3 46 Zn
0.98441247 0.17826480 0.31145699 3 47 Zn
0.97947459 0.68205018 0.30693467 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
0.15846771 0.58349635 0.39065999 1 133 Al
0.47692303 0.58439614 0.39069819 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 62
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.2651 D
Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9139 -118089.9067 -118089.9067 0.0345 -4.1324
Dipole moment in unit cell = 0.0000 -0.0000 -6.1244 D
Electric field for dipole correction = -0.000000 0.000000 0.001693 Ry/Bohr/e
siesta: 2 -118089.9972 -118089.8281 -118089.8281 0.0236 -3.8485
Dipole moment in unit cell = 0.0000 -0.0000 -5.1105 D
Electric field for dipole correction = -0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 3 -118089.8928 -118089.8880 -118089.8880 0.0161 -3.9925
Dipole moment in unit cell = 0.0000 -0.0000 -4.9078 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 4 -118089.8901 -118089.8855 -118089.8855 0.0119 -4.0099
Dipole moment in unit cell = 0.0000 -0.0000 -4.3682 D
Electric field for dipole correction = -0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 5 -118089.8912 -118089.8797 -118089.8797 0.0059 -4.0647
Dipole moment in unit cell = 0.0000 -0.0000 -4.5540 D
Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 6 -118089.8874 -118089.8796 -118089.8796 0.0019 -4.0533
Dipole moment in unit cell = 0.0000 -0.0000 -4.5935 D
Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 7 -118089.8870 -118089.8795 -118089.8795 0.0019 -4.0509
Dipole moment in unit cell = 0.0000 -0.0000 -4.5844 D
Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 8 -118089.8867 -118089.8818 -118089.8818 0.0007 -4.0573
Dipole moment in unit cell = 0.0000 -0.0000 -4.5877 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 9 -118089.8868 -118089.8819 -118089.8819 0.0007 -4.0568
Dipole moment in unit cell = 0.0000 -0.0000 -4.5888 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 10 -118089.8868 -118089.8844 -118089.8844 0.0003 -4.0560
Dipole moment in unit cell = 0.0000 -0.0000 -4.5857 D
Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8849
siesta: Atomic forces (eV/Ang):
1 0.298101 -0.017603 0.043281
2 0.221291 -0.014603 0.232134
3 -0.084520 0.281242 -0.029099
4 0.156707 -0.001926 0.007235
5 0.155667 0.179638 0.005886
6 0.108925 0.133644 0.038457
7 -0.186351 0.045107 0.020386
8 -0.219328 0.067728 0.085893
9 -0.175739 0.025363 0.022367
10 -0.166194 0.013917 0.190649
11 -0.032041 0.136441 0.081090
12 0.310092 0.198583 -0.087859
13 -0.051587 0.064885 -0.231714
14 0.141721 -0.007320 -0.103051
15 -0.096946 -0.033993 -0.018954
16 0.042910 -0.154720 -0.114433
17 -0.073685 0.193655 -0.022805
18 -0.127029 -0.185719 -0.085231
19 -0.100659 -0.181605 -0.057890
20 0.032815 0.189877 0.112124
21 0.019171 -0.161385 -0.058452
22 0.100850 0.196273 0.119821
23 -0.058964 0.005881 -0.067353
24 -0.064390 0.038864 -0.030195
25 -0.025581 -0.106737 0.002843
26 -0.048441 -0.077643 -0.020378
27 0.015428 -0.002620 -0.105605
28 -0.057466 -0.038384 -0.034772
29 0.048676 -0.174835 -0.059775
30 0.098591 -0.296365 -0.214246
31 -0.018538 0.112427 0.023534
32 -0.095529 -0.028779 0.051133
33 -0.058376 -0.093424 -0.042535
34 0.003917 0.057770 0.098412
35 0.070595 0.161859 0.066320
36 0.028380 -0.051998 -0.212511
37 -0.008450 -0.310138 -0.027702
38 0.024732 -0.059284 -0.094637
39 -0.002409 -0.057404 0.210762
40 0.029434 -0.013265 0.041869
41 -0.073026 0.015372 0.181456
42 -0.056921 -0.149323 0.023381
43 0.001790 -0.194608 -0.157567
44 -0.097007 0.005590 0.060571
45 -0.001071 0.099963 0.026252
46 -0.069089 0.121612 0.307592
47 0.013637 -0.106222 -0.133149
48 0.229900 -0.041231 0.099822
49 0.008082 0.120399 0.378461
50 0.003404 -0.068967 0.613652
51 -0.025136 0.010960 0.020761
52 0.012032 -0.053228 0.354477
53 0.018749 0.013305 0.034295
54 -0.012770 -0.075727 0.353634
55 0.004396 0.385779 1.006069
56 0.197045 -0.072894 0.164729
57 -0.009161 0.361518 0.964990
58 -0.197832 -0.089346 0.092268
59 0.003858 0.165893 0.665545
60 0.003139 -0.127699 0.769898
61 -0.016912 0.062067 0.143845
62 -0.008703 0.095504 -0.300504
63 0.065973 0.081061 0.084980
64 -0.094003 0.086071 -0.067111
65 -0.039739 0.077853 0.084446
66 0.112927 0.082187 -0.058471
67 -0.001829 -0.304288 -0.341354
68 0.000654 0.100707 -0.108731
69 0.094396 -0.371187 -0.332761
70 -0.040091 0.291556 -0.191392
71 -0.086494 -0.371084 -0.340301
72 0.041110 0.295315 -0.195915
73 0.001830 0.011249 -0.059159
74 -0.000174 -0.019412 0.148516
75 0.001070 0.007550 -0.037369
76 0.028167 -0.006980 0.114486
77 0.001734 0.008016 -0.040769
78 -0.022565 -0.008899 0.105928
79 0.000235 0.062137 0.095392
80 -0.000274 -0.043510 0.046065
81 -0.012408 0.082829 0.106443
82 0.003882 -0.059503 0.059753
83 0.015253 0.084359 0.110928
84 -0.002111 -0.061537 0.065695
85 -0.003649 -0.023789 0.094566
86 0.012949 0.091404 0.009552
87 -0.001602 -0.010994 0.092528
88 -0.003450 0.088763 0.043427
89 0.003165 -0.025173 0.103060
90 -0.012504 0.091107 0.015754
91 0.005393 -0.038010 -0.164490
92 0.004322 0.008213 -0.119372
93 0.000081 -0.049706 -0.187472
94 0.000669 0.014476 -0.112853
95 -0.006418 -0.040570 -0.172496
96 -0.005505 0.013531 -0.115948
97 0.000133 0.035926 0.156452
98 0.001005 0.007607 0.182751
99 0.000301 0.038643 0.157878
100 -0.002477 0.008737 0.186326
101 0.000136 0.037465 0.157438
102 0.003142 0.008095 0.186698
103 0.002246 -0.010523 0.043904
104 0.002197 -0.029094 0.016184
105 -0.000361 -0.011780 0.039474
106 0.000084 -0.027741 0.012996
107 -0.001454 -0.010688 0.040845
108 -0.001069 -0.026922 0.016801
109 -0.000411 -0.170656 -0.163951
110 -0.001134 -0.164628 -0.184411
111 0.000440 -0.169612 -0.164342
112 0.001163 -0.163929 -0.184001
113 -0.001104 -0.168730 -0.164020
114 -0.000950 -0.164078 -0.187063
115 0.000498 0.052418 -0.209257
116 -0.000658 0.084620 -0.204483
117 -0.001367 0.052036 -0.207937
118 -0.001293 0.082861 -0.205350
119 0.000567 0.050251 -0.208994
120 0.000084 0.083322 -0.202643
121 -0.000031 0.071953 -0.343545
122 0.000174 0.060993 -0.336844
123 0.000053 0.073105 -0.337668
124 0.000284 0.061724 -0.333509
125 -0.000148 0.071377 -0.351420
126 -0.000229 0.059668 -0.348158
127 -0.000051 -0.029163 -0.205425
128 0.000087 -0.031122 -0.207252
129 0.000041 -0.029947 -0.210310
130 -0.000041 -0.031519 -0.209514
131 0.000025 -0.028031 -0.197123
132 -0.000112 -0.029496 -0.195643
133 0.082862 -0.076706 -0.220353
134 -0.532751 -0.120048 -0.114221
----------------------------------------
Tot -0.304941 0.102245 -0.558656
----------------------------------------
Max 1.006069
Res 0.157817 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.532751 constrained
Stress-tensor-Voigt (kbar): -17.43 -14.97 -7.57 -0.08 -0.33 0.00
(Free)E + p*V (eV/cell) -118045.8041
Target enthalpy (eV/cell) -118089.8849
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 1.942 0.469 0.035 0.201 0.236 0.150 0.098 0.067 0.135
0.148 0.091 0.067 0.118 0.125
134 1.942 0.472 0.035 0.202 0.235 0.150 0.097 0.067 0.136
0.148 0.090 0.067 0.118 0.125
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.813 -0.020 1.737 1.777 1.713 -0.097 -0.091 -0.088
0.005 0.006 0.003 0.005 0.009
2 6.796 1.858 -0.037 1.681 1.888 1.670 -0.087 -0.140 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.782 1.847 -0.031 1.604 1.918 1.710 -0.063 -0.145 -0.087
0.006 0.006 0.004 0.006 0.007
4 6.763 1.817 -0.021 1.775 1.752 1.670 -0.094 -0.086 -0.078
0.008 0.006 0.003 0.004 0.005
5 6.786 1.846 -0.031 1.603 1.916 1.717 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.770 1.818 -0.022 1.778 1.752 1.678 -0.095 -0.086 -0.081
0.008 0.006 0.003 0.004 0.005
7 6.778 1.880 -0.049 1.679 1.850 1.708 -0.095 -0.122 -0.103
0.006 0.006 0.004 0.006 0.008
8 6.797 1.863 -0.040 1.683 1.905 1.665 -0.091 -0.144 -0.073
0.008 0.006 0.004 0.006 0.005
9 6.772 1.812 -0.019 1.734 1.779 1.716 -0.097 -0.092 -0.088
0.004 0.006 0.003 0.005 0.009
10 6.793 1.860 -0.037 1.682 1.883 1.668 -0.087 -0.139 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.795 1.850 -0.034 1.642 1.915 1.698 -0.073 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.758 1.741 0.016 1.765 1.738 1.691 -0.065 -0.068 -0.078
0.005 0.004 0.003 0.002 0.004
25 6.799 1.886 -0.054 1.738 1.752 1.763 -0.109 -0.111 -0.102
0.008 0.007 0.008 0.006 0.006
26 6.810 1.860 -0.044 1.737 1.758 1.773 -0.096 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.886 -0.054 1.736 1.749 1.766 -0.108 -0.110 -0.103
0.008 0.007 0.008 0.006 0.006
28 6.810 1.860 -0.044 1.734 1.759 1.774 -0.095 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.809 1.861 -0.044 1.778 1.741 1.743 -0.106 -0.104 -0.094
0.006 0.008 0.006 0.007 0.006
30 6.801 1.862 -0.044 1.739 1.743 1.775 -0.100 -0.102 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.792 1.860 -0.040 1.730 1.770 1.740 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.793 1.872 -0.047 1.759 1.798 1.699 -0.105 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.791 1.860 -0.040 1.734 1.767 1.735 -0.096 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.792 1.873 -0.047 1.756 1.799 1.697 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.783 1.862 -0.040 1.712 1.772 1.738 -0.091 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.806 1.895 -0.060 1.787 1.785 1.706 -0.115 -0.115 -0.112
0.008 0.006 0.007 0.005 0.009
49 6.827 1.856 -0.045 1.780 1.734 1.779 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.816 1.855 -0.041 1.762 1.760 1.758 -0.104 -0.106 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.832 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.856 -0.045 1.782 1.748 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.769 1.757 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.798 1.856 -0.039 1.741 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.776 1.752 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.798 1.856 -0.039 1.742 1.753 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.777 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.759 1.764 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.817 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.229 0.435 0.223 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.246 0.213 0.202
14 11.185 0.351 0.245 1.973 1.981 1.975 1.975 1.969 0.006
0.004 0.008 0.008 0.006 0.197 0.238 0.250
15 11.227 0.430 0.223 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.246 0.216 0.201
16 11.183 0.348 0.247 1.974 1.981 1.975 1.974 1.968 0.006
0.004 0.008 0.008 0.006 0.197 0.237 0.250
17 11.161 0.369 0.220 1.978 1.976 1.975 1.983 1.969 0.008
0.007 0.008 0.004 0.006 0.228 0.230 0.199
18 11.210 0.361 0.277 1.974 1.980 1.974 1.972 1.960 0.005
0.003 0.009 0.009 0.004 0.181 0.242 0.258
19 11.190 0.350 0.229 1.974 1.981 1.975 1.980 1.971 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.235
20 11.153 0.176 0.346 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.239 0.225 0.242
21 11.194 0.355 0.228 1.973 1.982 1.974 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.234 0.236
22 11.154 0.174 0.347 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.003 0.007 0.007 0.239 0.226 0.243
23 11.196 0.378 0.216 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.231 0.228 0.230
24 11.146 0.437 0.208 1.974 1.986 1.969 1.981 1.969 0.010
0.003 0.003 0.005 0.011 0.216 0.150 0.223
37 11.229 0.378 0.234 1.980 1.980 1.971 1.977 1.978 0.003
0.005 0.007 0.006 0.004 0.228 0.238 0.239
38 11.200 0.390 0.207 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.205 0.350 0.242 1.978 1.980 1.972 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.236
40 11.199 0.379 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
41 11.207 0.350 0.243 1.978 1.980 1.972 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.237
42 11.198 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.228
43 11.232 0.432 0.191 1.974 1.980 1.977 1.981 1.978 0.006
0.005 0.008 0.005 0.006 0.218 0.227 0.244
44 11.212 0.348 0.248 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.243 0.239 0.224
45 11.218 0.405 0.203 1.977 1.980 1.977 1.978 1.976 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.241
46 11.220 0.420 0.190 1.977 1.981 1.976 1.982 1.976 0.006
0.005 0.008 0.005 0.007 0.229 0.238 0.222
47 11.232 0.433 0.190 1.975 1.980 1.977 1.980 1.978 0.006
0.005 0.008 0.005 0.006 0.218 0.226 0.244
48 11.213 0.349 0.248 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.243 0.239 0.223
61 11.177 0.342 0.229 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.232 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.162 0.324 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.231
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.162 0.325 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.228 0.231
67 11.174 0.336 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.174 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
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 0.234 0.233 0.224
70 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.321 0.244 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 0.322 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 0.371 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
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 11.184 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 = 1128.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0344
* Maximum dynamic memory allocated = 427 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.49514605 0.43666698 0.37907549 2 1 O
0.48503324 0.91918409 0.37977764 2 2 O
0.98363457 0.15734264 0.38267283 2 3 O
1.00628037 0.66054869 0.38432641 2 4 O
0.65735424 0.15837903 0.38303603 2 5 O
0.63041475 0.65978529 0.38414320 2 6 O
0.81984773 0.44290899 0.37765221 2 7 O
0.81757755 0.89374186 0.37941522 2 8 O
0.14180129 0.43640661 0.37891650 2 9 O
0.15286186 0.91892104 0.38004597 2 10 O
0.32165325 0.17875861 0.37999075 2 11 O
0.31820288 0.63986610 0.39886263 2 12 O
0.66214131 0.31988051 0.37655387 3 13 Zn
0.64383456 0.84396546 0.36577831 3 14 Zn
0.97552873 0.31912737 0.37626087 3 15 Zn
0.99414597 0.84476144 0.36579291 3 16 Zn
0.31842425 0.33828102 0.36755285 3 17 Zn
0.31763742 0.85955459 0.36545315 3 18 Zn
0.48484168 0.08828083 0.36951113 3 19 Zn
0.64532152 0.52098703 0.34849458 3 20 Zn
0.15793053 0.08838136 0.36980225 3 21 Zn
-0.01088602 0.52121492 0.34835050 3 22 Zn
0.81950827 0.06863256 0.37208694 3 23 Zn
0.81750856 0.61408851 0.39253757 3 24 Zn
0.65099202 0.35199134 0.32759835 2 25 O
0.65253961 0.83857791 0.32339544 2 26 O
0.98500700 0.35095781 0.32779233 2 27 O
0.98368542 0.83916200 0.32335779 2 28 O
0.31779365 0.33660667 0.32477745 2 29 O
0.31750796 0.83517797 0.32370153 2 30 O
0.48728816 0.08983734 0.32410523 2 31 O
0.49496036 0.58657893 0.32269890 2 32 O
0.15005168 0.09005095 0.32428753 2 33 O
0.14046996 0.58582699 0.32265845 2 34 O
0.81729948 0.09631251 0.32550167 2 35 O
0.81753025 0.58445553 0.32552182 2 36 O
0.81834405 0.41219387 0.30779898 3 37 Zn
0.81772080 0.93117742 0.31013250 3 38 Zn
0.15951885 0.41453927 0.30829704 3 39 Zn
0.15084755 0.92518320 0.30944526 3 40 Zn
0.47656105 0.41540834 0.30830396 3 41 Zn
0.48496239 0.92318237 0.30943093 3 42 Zn
0.65089533 0.17863972 0.31137428 3 43 Zn
0.65609003 0.68168058 0.30701934 3 44 Zn
0.31822916 0.16556612 0.30952859 3 45 Zn
0.31788444 0.67067951 0.30970384 3 46 Zn
0.98465537 0.17800748 0.31126957 3 47 Zn
0.98240367 0.68200635 0.30711893 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
0.15939299 0.58283368 0.38954540 1 133 Al
0.47405228 0.58345031 0.38958722 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 63
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.2121 D
Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0039 -118089.7569 -118089.7569 0.0348 -4.1148
Dipole moment in unit cell = 0.0000 -0.0000 -5.5797 D
Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e
siesta: 2 -118090.0688 -118089.9131 -118089.9131 0.0252 -3.9240
Dipole moment in unit cell = 0.0000 -0.0000 -5.0428 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 3 -118089.9878 -118089.8757 -118089.8757 0.0179 -3.9974
Dipole moment in unit cell = 0.0000 -0.0000 -4.7549 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 4 -118089.9795 -118089.9075 -118089.9075 0.0112 -4.0304
Dipole moment in unit cell = 0.0000 -0.0000 -4.2629 D
Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e
siesta: 5 -118089.9762 -118089.9385 -118089.9385 0.0050 -4.0905
Dipole moment in unit cell = 0.0000 -0.0000 -4.4264 D
Electric field for dipole correction = -0.000000 0.000000 0.001223 Ry/Bohr/e
siesta: 6 -118089.9703 -118089.9524 -118089.9524 0.0024 -4.0687
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: 7 -118089.9695 -118089.9555 -118089.9555 0.0024 -4.0620
Dipole moment in unit cell = 0.0000 -0.0000 -4.4368 D
Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 8 -118089.9693 -118089.9610 -118089.9610 0.0013 -4.0699
Dipole moment in unit cell = 0.0000 -0.0000 -4.4389 D
Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 9 -118089.9693 -118089.9611 -118089.9611 0.0013 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -4.4462 D
Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: 10 -118089.9692 -118089.9653 -118089.9653 0.0005 -4.0699
Dipole moment in unit cell = 0.0000 -0.0000 -4.4450 D
Electric field for dipole correction = -0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: E_KS(eV) = -118089.9662
siesta: Atomic forces (eV/Ang):
1 -0.078453 -0.049712 0.044161
2 -0.295612 -0.170058 0.031339
3 0.110647 -0.014536 -0.022024
4 -0.098986 0.009921 -0.018634
5 -0.116528 -0.012673 -0.047667
6 -0.329882 -0.075214 0.018108
7 -0.089544 0.338730 0.216151
8 0.300543 0.137476 0.048468
9 0.041821 -0.100732 0.032044
10 0.039354 -0.052622 0.125853
11 -0.079406 -0.019104 -0.014587
12 -0.521352 0.255835 -0.079681
13 0.014041 0.196229 -0.316733
14 -0.002764 -0.080071 -0.036037
15 -0.157173 0.179703 -0.251593
16 -0.369432 0.008819 0.029060
17 -0.036048 0.075033 -0.152263
18 0.267318 -0.118205 0.114714
19 -0.062593 0.047219 0.113455
20 0.263472 0.133006 -0.004355
21 0.074939 0.071221 0.039464
22 -0.356129 0.078110 0.030367
23 -0.068601 -0.108584 -0.161626
24 0.159460 -0.118871 -0.169419
25 -0.162538 -0.079814 0.007830
26 0.019601 0.151118 0.009456
27 0.150300 -0.051103 -0.067378
28 -0.024836 0.156318 0.067965
29 0.066908 -0.184389 0.151223
30 -0.005359 -0.003394 -0.007423
31 -0.056002 -0.054370 0.033140
32 -0.048198 0.043087 0.115382
33 -0.071381 0.055874 0.033411
34 0.123364 0.028997 0.154010
35 0.082445 -0.059260 -0.040345
36 0.039742 -0.072015 -0.036456
37 -0.055848 -0.051864 0.065925
38 0.000426 -0.022300 -0.049276
39 -0.215092 0.015372 0.116769
40 0.041054 -0.107998 -0.013308
41 0.110189 0.024164 0.134623
42 -0.052242 -0.037745 0.048260
43 0.062082 -0.016029 -0.152517
44 -0.157297 -0.205494 -0.141325
45 0.003988 0.058060 -0.077457
46 -0.011496 -0.199655 -0.124703
47 -0.025381 -0.062270 -0.017559
48 0.147941 -0.184414 -0.168147
49 0.007762 0.074752 0.188557
50 0.001743 -0.039456 0.564651
51 -0.021912 0.010928 0.192779
52 0.010033 -0.037335 0.362607
53 0.015602 0.014698 0.182197
54 -0.009785 -0.058716 0.353386
55 0.019927 0.353006 1.010399
56 0.162841 -0.058138 0.218573
57 -0.014013 0.337922 0.976441
58 -0.161041 -0.071270 0.143617
59 -0.004202 0.155351 0.691290
60 -0.003498 -0.122403 0.901307
61 -0.029565 0.081739 0.108897
62 -0.005755 0.106332 -0.232250
63 0.056451 0.089762 0.078778
64 -0.101804 0.092039 -0.059374
65 -0.017419 0.078638 0.067842
66 0.119957 0.088147 -0.057113
67 0.001795 -0.280556 -0.328869
68 -0.001965 0.061301 -0.107968
69 0.102575 -0.330125 -0.338229
70 -0.018531 0.239547 -0.194175
71 -0.098856 -0.344877 -0.334626
72 0.021287 0.244281 -0.203259
73 0.004197 0.008219 -0.045431
74 0.000253 -0.019088 0.141662
75 0.002487 0.005622 -0.032026
76 0.029122 -0.006778 0.098486
77 -0.001920 0.007637 -0.032901
78 -0.023689 -0.010110 0.089664
79 -0.000382 0.055428 0.089885
80 -0.000259 -0.034965 0.046427
81 -0.012064 0.073669 0.106272
82 -0.000665 -0.050213 0.066252
83 0.015478 0.076997 0.106991
84 0.002349 -0.052676 0.072778
85 -0.001727 -0.017256 0.088239
86 0.016053 0.082739 0.015086
87 -0.000702 -0.004035 0.091452
88 -0.003418 0.080475 0.051199
89 0.000342 -0.017804 0.100228
90 -0.015691 0.082207 0.021118
91 0.007746 -0.032461 -0.160355
92 0.006387 0.005213 -0.122157
93 -0.001116 -0.046588 -0.184465
94 0.000807 0.010935 -0.119830
95 -0.007565 -0.035673 -0.167766
96 -0.007698 0.011575 -0.118742
97 -0.000055 0.034049 0.157402
98 0.000951 0.009780 0.179487
99 -0.000206 0.036874 0.159921
100 -0.003160 0.010984 0.184667
101 0.000814 0.035494 0.159104
102 0.003887 0.010366 0.185076
103 0.002421 -0.011493 0.042763
104 0.002242 -0.028085 0.018501
105 0.000011 -0.012998 0.036892
106 0.000549 -0.026899 0.014388
107 -0.002000 -0.012051 0.038560
108 -0.001578 -0.025935 0.018427
109 -0.000715 -0.170307 -0.164905
110 -0.001784 -0.165276 -0.182616
111 0.000901 -0.169220 -0.165485
112 0.001833 -0.164476 -0.182187
113 -0.001256 -0.168174 -0.165553
114 -0.000970 -0.164345 -0.185926
115 0.000983 0.054653 -0.209124
116 -0.000314 0.082493 -0.205013
117 -0.001951 0.054208 -0.207552
118 -0.001720 0.080780 -0.205889
119 0.000664 0.052485 -0.208342
120 0.000165 0.080887 -0.202530
121 0.000094 0.071075 -0.343519
122 0.000346 0.061777 -0.337392
123 0.000086 0.072320 -0.337534
124 0.000302 0.062461 -0.333861
125 -0.000302 0.070506 -0.351387
126 -0.000411 0.060497 -0.348687
127 -0.000042 -0.029265 -0.205177
128 0.000117 -0.030997 -0.207089
129 0.000044 -0.029999 -0.210057
130 -0.000042 -0.031376 -0.209338
131 0.000012 -0.028126 -0.196875
132 -0.000140 -0.029361 -0.195479
133 0.254782 0.200412 -0.029541
134 0.621879 0.043936 -0.247990
----------------------------------------
Tot -0.512151 0.498085 -0.645677
----------------------------------------
Max 1.010399
Res 0.162123 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.621879 constrained
Stress-tensor-Voigt (kbar): -16.99 -15.26 -7.18 0.28 -0.31 0.04
(Free)E + p*V (eV/cell) -118046.4871
Target enthalpy (eV/cell) -118089.9662
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 1.954 0.471 0.035 0.199 0.239 0.148 0.099 0.067 0.139
0.151 0.094 0.067 0.119 0.127
134 1.951 0.469 0.036 0.199 0.238 0.149 0.099 0.067 0.136
0.153 0.093 0.067 0.119 0.126
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.774 1.813 -0.020 1.737 1.783 1.713 -0.097 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
2 6.789 1.860 -0.036 1.676 1.882 1.671 -0.085 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.784 1.846 -0.031 1.602 1.917 1.715 -0.061 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.760 1.816 -0.020 1.773 1.747 1.673 -0.092 -0.085 -0.079
0.008 0.006 0.004 0.004 0.005
5 6.784 1.847 -0.031 1.601 1.913 1.720 -0.061 -0.144 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.755 1.815 -0.020 1.776 1.748 1.663 -0.093 -0.086 -0.075
0.008 0.006 0.004 0.004 0.005
7 6.776 1.883 -0.050 1.687 1.835 1.710 -0.098 -0.118 -0.104
0.006 0.006 0.004 0.006 0.009
8 6.794 1.864 -0.040 1.680 1.904 1.666 -0.091 -0.144 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.776 1.813 -0.020 1.738 1.783 1.714 -0.098 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
10 6.790 1.861 -0.037 1.679 1.880 1.670 -0.086 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.790 1.852 -0.034 1.637 1.912 1.698 -0.072 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.767 1.750 0.012 1.761 1.737 1.701 -0.068 -0.068 -0.079
0.005 0.004 0.004 0.002 0.004
25 6.796 1.885 -0.053 1.738 1.751 1.761 -0.108 -0.110 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.814 1.860 -0.045 1.736 1.761 1.776 -0.096 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
27 6.796 1.885 -0.053 1.738 1.749 1.762 -0.108 -0.110 -0.102
0.008 0.007 0.008 0.006 0.006
28 6.812 1.860 -0.045 1.734 1.761 1.777 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.814 1.862 -0.045 1.776 1.747 1.746 -0.106 -0.106 -0.095
0.007 0.008 0.006 0.007 0.006
30 6.803 1.862 -0.044 1.736 1.745 1.779 -0.099 -0.103 -0.106
0.006 0.007 0.005 0.008 0.006
31 6.793 1.860 -0.041 1.732 1.769 1.740 -0.096 -0.108 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.790 1.874 -0.047 1.759 1.791 1.700 -0.104 -0.112 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.793 1.860 -0.041 1.732 1.769 1.740 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.792 1.874 -0.048 1.759 1.793 1.699 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.008
35 6.779 1.862 -0.039 1.714 1.766 1.736 -0.091 -0.107 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.807 1.892 -0.058 1.789 1.790 1.703 -0.116 -0.115 -0.111
0.007 0.006 0.007 0.005 0.009
49 6.831 1.856 -0.045 1.781 1.737 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.765 1.758 1.761 -0.105 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
51 6.829 1.856 -0.044 1.780 1.747 1.771 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.756 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
53 6.830 1.856 -0.044 1.780 1.747 1.772 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
55 6.798 1.856 -0.039 1.742 1.754 1.756 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.775 1.754 1.772 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.799 1.856 -0.039 1.744 1.752 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.763 1.753 1.760 -0.103 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -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 -0.044 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 1.769 -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 1.746 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -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 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.787 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 1.787 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 1.731 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 11.225 0.429 0.225 1.976 1.979 1.972 1.991 1.962 0.010
0.006 0.006 0.002 0.006 0.245 0.215 0.202
14 11.185 0.347 0.247 1.973 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.252
15 11.222 0.427 0.225 1.975 1.979 1.972 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.244 0.216 0.201
16 11.189 0.355 0.244 1.974 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.197 0.238 0.251
17 11.166 0.373 0.220 1.978 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.230 0.199
18 11.218 0.376 0.268 1.974 1.981 1.975 1.973 1.962 0.005
0.003 0.009 0.009 0.004 0.179 0.240 0.260
19 11.197 0.360 0.225 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.233 0.235
20 11.153 0.184 0.340 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.004 0.007 0.007 0.239 0.224 0.241
21 11.198 0.363 0.224 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.232 0.236
22 11.152 0.182 0.342 1.980 1.979 1.983 1.976 1.978 0.007
0.005 0.004 0.007 0.007 0.239 0.224 0.241
23 11.194 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.228 0.230
24 11.145 0.454 0.198 1.975 1.986 1.971 1.981 1.969 0.010
0.003 0.003 0.006 0.011 0.212 0.142 0.224
37 11.220 0.366 0.240 1.981 1.980 1.970 1.976 1.978 0.003
0.005 0.007 0.006 0.005 0.228 0.237 0.239
38 11.202 0.395 0.204 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.224
39 11.205 0.352 0.240 1.978 1.980 1.973 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.231 0.234 0.237
40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.207 0.353 0.240 1.978 1.980 1.973 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.236
42 11.197 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
43 11.233 0.431 0.192 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
44 11.207 0.343 0.250 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.242 0.239 0.223
45 11.214 0.400 0.205 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.240
46 11.221 0.416 0.194 1.977 1.981 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.007 0.230 0.239 0.221
47 11.234 0.435 0.190 1.975 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.244
48 11.206 0.341 0.251 1.978 1.976 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.222
61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.230 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.233
64 11.164 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
66 11.165 0.327 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.174 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.174 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
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 0.234 0.233 0.224
70 11.174 0.339 0.232 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
71 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 0.234 0.233 0.224
72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 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 0.230 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 0.321 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 0.231
89 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 0.230 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 0.371 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
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 0.227
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 11.169 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 0.222
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 = 1128.000
* Maximum dynamic memory allocated = 428 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.49482602 0.43677985 0.37909789 2 1 O
0.48483000 0.91919841 0.37976856 2 2 O
0.98371388 0.15721665 0.38265377 2 3 O
1.00624172 0.66060042 0.38430400 2 4 O
0.65712812 0.15834583 0.38299496 2 5 O
0.63028684 0.65980464 0.38411448 2 6 O
0.81993547 0.44282184 0.37770817 2 7 O
0.81770503 0.89390197 0.37944223 2 8 O
0.14196993 0.43647529 0.37894218 2 9 O
0.15300182 0.91890779 0.38004172 2 10 O
0.32159778 0.17872422 0.37997673 2 11 O
0.31804893 0.63959810 0.39901414 2 12 O
0.66215154 0.31995649 0.37656982 3 13 Zn
0.64378287 0.84406516 0.36582490 3 14 Zn
0.97560485 0.31913699 0.37622872 3 15 Zn
0.99404813 0.84492413 0.36584100 3 16 Zn
0.31842150 0.33825489 0.36753370 3 17 Zn
0.31773353 0.85972917 0.36545009 3 18 Zn
0.48475917 0.08835726 0.36952953 3 19 Zn
0.64497061 0.52087799 0.34846156 3 20 Zn
0.15800896 0.08842124 0.36980976 3 21 Zn
-0.01057241 0.52112043 0.34832221 3 22 Zn
0.81946324 0.06865785 0.37206492 3 23 Zn
0.81757007 0.61392461 0.39234717 3 24 Zn
0.65094253 0.35206126 0.32759641 2 25 O
0.65258907 0.83865998 0.32342438 2 26 O
0.98506105 0.35095284 0.32779917 2 27 O
0.98368922 0.83920455 0.32339427 2 28 O
0.31779995 0.33662425 0.32478964 2 29 O
0.31745330 0.83529315 0.32371860 2 30 O
0.48731162 0.08976832 0.32410617 2 31 O
0.49507456 0.58662643 0.32263289 2 32 O
0.15002148 0.09012674 0.32429587 2 33 O
0.14047579 0.58583587 0.32259258 2 34 O
0.81726867 0.09622870 0.32546651 2 35 O
0.81752288 0.58457624 0.32564244 2 36 O
0.81833635 0.41255508 0.30783145 3 37 Zn
0.81772580 0.93115400 0.31017506 3 38 Zn
0.15946737 0.41454049 0.30826174 3 39 Zn
0.15082296 0.92506711 0.30944856 3 40 Zn
0.47663585 0.41530594 0.30827213 3 41 Zn
0.48497350 0.92321343 0.30943790 3 42 Zn
0.65090378 0.17873236 0.31137684 3 43 Zn
0.65623441 0.68169463 0.30700043 3 44 Zn
0.31823129 0.16543602 0.30951832 3 45 Zn
0.31792935 0.67060957 0.30964244 3 46 Zn
0.98463022 0.17803412 0.31128897 3 47 Zn
0.98210042 0.68201088 0.30709985 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
0.15929719 0.58290229 0.38966079 1 133 Al
0.47434949 0.58354823 0.38970224 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 64
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.4389 D
Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9703 -118089.9820 -118089.9820 0.0133 -4.0686
Dipole moment in unit cell = 0.0000 -0.0000 -4.5223 D
Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e
siesta: 2 -118089.9705 -118089.9689 -118089.9689 0.0027 -4.0629
Dipole moment in unit cell = 0.0000 -0.0000 -4.4962 D
Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 3 -118089.9700 -118089.9729 -118089.9729 0.0039 -4.0647
Dipole moment in unit cell = 0.0000 -0.0000 -4.4520 D
Electric field for dipole correction = -0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 4 -118089.9699 -118089.9702 -118089.9702 0.0007 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -4.4520 D
Electric field for dipole correction = -0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 5 -118089.9699 -118089.9701 -118089.9701 0.0006 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -4.4638 D
Electric field for dipole correction = -0.000000 0.000000 0.001234 Ry/Bohr/e
siesta: 6 -118089.9698 -118089.9697 -118089.9697 0.0002 -4.0679
Dipole moment in unit cell = 0.0000 -0.0000 -4.4611 D
Electric field for dipole correction = -0.000000 0.000000 0.001233 Ry/Bohr/e
siesta: E_KS(eV) = -118089.9697
siesta: Atomic forces (eV/Ang):
1 -0.034848 -0.049196 0.043176
2 -0.244324 -0.156758 0.050657
3 0.090344 0.017822 -0.022852
4 -0.071010 0.007476 -0.016882
5 -0.092198 0.007175 -0.049933
6 -0.287596 -0.054876 0.022551
7 -0.099365 0.310631 0.198700
8 0.247533 0.129048 0.051806
9 0.018268 -0.087856 0.030454
10 0.018375 -0.046245 0.132264
11 -0.075364 -0.003792 -0.004619
12 -0.431597 0.246787 -0.093907
13 0.006513 0.182389 -0.309163
14 0.012744 -0.070726 -0.047467
15 -0.150422 0.156364 -0.230102
16 -0.330689 0.001831 0.008129
17 -0.038828 0.087773 -0.139787
18 0.231506 -0.129544 0.096439
19 -0.065940 0.022233 0.097159
20 0.210832 0.143836 0.005782
21 0.071399 0.044353 0.028944
22 -0.300294 0.091154 0.036197
23 -0.068456 -0.101514 -0.152394
24 0.135711 -0.093199 -0.092731
25 -0.148557 -0.081862 0.008043
26 0.012957 0.126390 0.005733
27 0.135877 -0.046039 -0.070571
28 -0.027840 0.135687 0.058112
29 0.064748 -0.184032 0.130023
30 0.005161 -0.036112 -0.029704
31 -0.052296 -0.037719 0.031409
32 -0.053567 0.036303 0.104370
33 -0.070172 0.040041 0.024559
34 0.111182 0.031896 0.143014
35 0.081193 -0.037141 -0.028869
36 0.039276 -0.071329 -0.051933
37 -0.048773 -0.107284 0.056899
38 0.002184 -0.018062 -0.060881
39 -0.188287 0.006863 0.132634
40 0.043307 -0.087836 -0.005037
41 0.088589 0.019609 0.139963
42 -0.052275 -0.051834 0.045774
43 0.051954 -0.033353 -0.151920
44 -0.150013 -0.184450 -0.118495
45 0.004707 0.053209 -0.067508
46 -0.015901 -0.166645 -0.090491
47 -0.021403 -0.065909 -0.027339
48 0.171129 -0.172138 -0.139294
49 0.007939 0.079469 0.208487
50 0.002029 -0.042855 0.570259
51 -0.022274 0.010671 0.176374
52 0.010278 -0.038701 0.362242
53 0.015907 0.014165 0.167938
54 -0.010297 -0.060509 0.353775
55 0.017971 0.356321 1.009920
56 0.166862 -0.059445 0.213991
57 -0.013275 0.340153 0.975176
58 -0.165406 -0.073039 0.139246
59 -0.003300 0.156367 0.689178
60 -0.002741 -0.122647 0.889341
61 -0.028273 0.079779 0.112651
62 -0.006088 0.105054 -0.239484
63 0.057542 0.088897 0.079336
64 -0.101233 0.091378 -0.060395
65 -0.019820 0.078588 0.069444
66 0.119494 0.087527 -0.057501
67 0.001407 -0.282853 -0.330228
68 -0.001686 0.065094 -0.108118
69 0.101734 -0.334436 -0.337827
70 -0.020684 0.244990 -0.194061
71 -0.097567 -0.347666 -0.335303
72 0.023253 0.249667 -0.202621
73 0.003980 0.008517 -0.046810
74 0.000216 -0.019083 0.142355
75 0.002339 0.005810 -0.032528
76 0.029008 -0.006778 0.099997
77 -0.001548 0.007628 -0.033687
78 -0.023541 -0.009985 0.091159
79 -0.000309 0.056047 0.090450
80 -0.000217 -0.035775 0.046386
81 -0.012055 0.074538 0.106253
82 -0.000226 -0.051073 0.065593
83 0.015379 0.077653 0.107363
84 0.001907 -0.053508 0.072094
85 -0.001921 -0.017914 0.088904
86 0.015731 0.083584 0.014629
87 -0.000791 -0.004733 0.091592
88 -0.003422 0.081313 0.050501
89 0.000626 -0.018543 0.100526
90 -0.015359 0.083069 0.020670
91 0.007498 -0.032980 -0.160731
92 0.006201 0.005502 -0.121869
93 -0.000997 -0.046863 -0.184720
94 0.000795 0.011252 -0.119109
95 -0.007434 -0.036131 -0.168208
96 -0.007501 0.011759 -0.118456
97 -0.000047 0.034226 0.157303
98 0.000965 0.009559 0.179795
99 -0.000141 0.037047 0.159721
100 -0.003068 0.010762 0.184813
101 0.000772 0.035695 0.158944
102 0.003796 0.010141 0.185236
103 0.002416 -0.011412 0.042865
104 0.002230 -0.028165 0.018293
105 -0.000015 -0.012885 0.037138
106 0.000488 -0.026974 0.014256
107 -0.001961 -0.011924 0.038781
108 -0.001526 -0.026033 0.018283
109 -0.000690 -0.170348 -0.164807
110 -0.001732 -0.165217 -0.182781
111 0.000856 -0.169265 -0.165371
112 0.001777 -0.164423 -0.182365
113 -0.001240 -0.168231 -0.165400
114 -0.000963 -0.164316 -0.185995
115 0.000940 0.054435 -0.209131
116 -0.000345 0.082716 -0.204938
117 -0.001904 0.054000 -0.207580
118 -0.001680 0.081001 -0.205811
119 0.000656 0.052272 -0.208389
120 0.000157 0.081137 -0.202532
121 0.000080 0.071186 -0.343382
122 0.000318 0.061705 -0.337186
123 0.000080 0.072427 -0.337395
124 0.000301 0.062403 -0.333682
125 -0.000276 0.070618 -0.351246
126 -0.000376 0.060421 -0.348479
127 -0.000042 -0.029284 -0.205367
128 0.000119 -0.031032 -0.207274
129 0.000044 -0.030018 -0.210245
130 -0.000042 -0.031412 -0.209522
131 0.000012 -0.028146 -0.197066
132 -0.000142 -0.029396 -0.195664
133 0.236795 0.170989 -0.043514
134 0.500405 0.029637 -0.231361
----------------------------------------
Tot -0.487378 0.426585 -0.605963
----------------------------------------
Max 1.009920
Res 0.156972 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.500405 constrained
Stress-tensor-Voigt (kbar): -17.02 -15.21 -7.23 0.24 -0.31 0.04
(Free)E + p*V (eV/cell) -118046.4463
Target enthalpy (eV/cell) -118089.9697
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 1.952 0.470 0.035 0.199 0.239 0.148 0.098 0.067 0.139
0.151 0.094 0.067 0.119 0.127
134 1.949 0.469 0.036 0.200 0.238 0.149 0.099 0.067 0.136
0.152 0.093 0.067 0.119 0.126
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.774 1.813 -0.020 1.737 1.783 1.713 -0.097 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
2 6.789 1.860 -0.036 1.677 1.883 1.670 -0.085 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.783 1.846 -0.031 1.602 1.917 1.714 -0.061 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.760 1.816 -0.020 1.773 1.747 1.673 -0.093 -0.085 -0.079
0.008 0.006 0.004 0.004 0.005
5 6.784 1.847 -0.031 1.601 1.913 1.719 -0.061 -0.144 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.757 1.815 -0.020 1.776 1.749 1.665 -0.094 -0.086 -0.076
0.008 0.006 0.004 0.004 0.005
7 6.776 1.883 -0.050 1.686 1.837 1.710 -0.098 -0.119 -0.104
0.006 0.006 0.004 0.006 0.009
8 6.795 1.863 -0.040 1.680 1.904 1.666 -0.091 -0.144 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.776 1.813 -0.020 1.738 1.783 1.714 -0.098 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
10 6.791 1.861 -0.037 1.679 1.881 1.670 -0.086 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.790 1.851 -0.034 1.637 1.912 1.698 -0.072 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.766 1.749 0.013 1.762 1.738 1.701 -0.067 -0.068 -0.079
0.005 0.004 0.003 0.002 0.004
25 6.797 1.885 -0.053 1.738 1.751 1.761 -0.108 -0.110 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.814 1.860 -0.045 1.736 1.761 1.776 -0.096 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
27 6.796 1.885 -0.053 1.738 1.749 1.763 -0.108 -0.110 -0.102
0.008 0.007 0.008 0.006 0.006
28 6.812 1.860 -0.045 1.734 1.760 1.777 -0.095 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.813 1.862 -0.045 1.777 1.746 1.745 -0.106 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
30 6.803 1.862 -0.044 1.737 1.745 1.779 -0.099 -0.103 -0.106
0.006 0.007 0.005 0.008 0.006
31 6.793 1.860 -0.041 1.732 1.769 1.740 -0.096 -0.108 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.791 1.874 -0.047 1.759 1.792 1.700 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.793 1.860 -0.041 1.732 1.769 1.739 -0.095 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.792 1.874 -0.048 1.759 1.794 1.699 -0.104 -0.113 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.779 1.862 -0.039 1.714 1.766 1.736 -0.091 -0.107 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.807 1.892 -0.059 1.789 1.789 1.703 -0.116 -0.115 -0.111
0.007 0.006 0.007 0.005 0.009
49 6.830 1.856 -0.045 1.781 1.737 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.764 1.758 1.761 -0.105 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.830 1.856 -0.044 1.780 1.747 1.771 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.756 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
53 6.830 1.856 -0.044 1.780 1.748 1.772 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.798 1.856 -0.039 1.742 1.754 1.756 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.775 1.754 1.772 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.799 1.856 -0.039 1.743 1.752 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.776 1.753 1.773 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.752 1.759 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.763 1.753 1.760 -0.103 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
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 -0.044 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 1.768 1.746 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -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 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.787 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 1.787 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 1.787 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 1.731 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 11.225 0.429 0.225 1.976 1.979 1.972 1.991 1.962 0.010
0.006 0.006 0.002 0.006 0.245 0.215 0.202
14 11.185 0.347 0.247 1.973 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.251
15 11.223 0.427 0.225 1.975 1.979 1.972 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.244 0.216 0.201
16 11.188 0.354 0.244 1.974 1.981 1.975 1.974 1.969 0.005
0.004 0.008 0.008 0.006 0.197 0.238 0.251
17 11.165 0.373 0.220 1.978 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.230 0.199
18 11.217 0.375 0.269 1.974 1.981 1.975 1.973 1.962 0.005
0.003 0.009 0.009 0.004 0.180 0.240 0.260
19 11.196 0.359 0.225 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.233 0.235
20 11.153 0.183 0.341 1.980 1.979 1.983 1.977 1.978 0.006
0.005 0.004 0.007 0.007 0.239 0.224 0.241
21 11.197 0.362 0.224 1.973 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.236
22 11.153 0.181 0.342 1.980 1.979 1.983 1.976 1.978 0.007
0.005 0.004 0.007 0.007 0.239 0.224 0.241
23 11.195 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.228 0.230
24 11.145 0.452 0.200 1.975 1.986 1.971 1.981 1.969 0.010
0.003 0.003 0.006 0.011 0.213 0.142 0.223
37 11.221 0.368 0.239 1.981 1.980 1.970 1.977 1.978 0.003
0.005 0.007 0.006 0.005 0.228 0.237 0.239
38 11.202 0.395 0.204 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.225
39 11.205 0.352 0.240 1.978 1.980 1.973 1.977 1.978 0.004
0.005 0.006 0.005 0.005 0.231 0.234 0.237
40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.207 0.353 0.240 1.978 1.980 1.973 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.232 0.234 0.236
42 11.197 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
43 11.233 0.431 0.192 1.974 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
44 11.207 0.343 0.249 1.979 1.976 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.242 0.239 0.223
45 11.215 0.401 0.205 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.006 0.227 0.226 0.240
46 11.221 0.416 0.193 1.977 1.981 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.007 0.229 0.239 0.221
47 11.234 0.434 0.190 1.975 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.244
48 11.207 0.342 0.251 1.978 1.976 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.222
61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.230 0.232
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.233
64 11.164 0.326 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
66 11.165 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.174 0.337 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.233 0.225
68 11.174 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
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 0.234 0.233 0.224
70 11.174 0.339 0.232 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
71 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 0.234 0.233 0.224
72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 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 0.230 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 0.321 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 0.231
89 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 0.230 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 0.371 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
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 0.227
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 11.169 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 0.222
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 = 1128.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0308
* Maximum dynamic memory allocated = 429 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.49699814 0.43567589 0.37898446 2 1 O
0.48484182 0.91825596 0.37989922 2 2 O
0.98367851 0.15825123 0.38276748 2 3 O
1.00609288 0.66025451 0.38445019 2 4 O
0.65824693 0.15863169 0.38323919 2 5 O
0.62947054 0.65936781 0.38435673 2 6 O
0.81866956 0.44512756 0.37753777 2 7 O
0.81827794 0.89339582 0.37930515 2 8 O
0.14082475 0.43549475 0.37878854 2 9 O
0.15207117 0.91876011 0.38023776 2 10 O
0.32154755 0.17896047 0.38007551 2 11 O
0.31654041 0.64291224 0.39776757 2 12 O
0.66211533 0.32036214 0.37606663 3 13 Zn
0.64424677 0.84294460 0.36541846 3 14 Zn
0.97411135 0.31989882 0.37618249 3 15 Zn
0.99274226 0.84372064 0.36549246 3 16 Zn
0.31820301 0.33891761 0.36750282 3 17 Zn
0.31844171 0.85773671 0.36559275 3 18 Zn
0.48496858 0.08790577 0.36951306 3 19 Zn
0.64888526 0.52245793 0.34871499 3 20 Zn
0.15786356 0.08836025 0.36978973 3 21 Zn
-0.01475952 0.52231104 0.34857818 3 22 Zn
0.81937772 0.06792813 0.37203978 3 23 Zn
0.81794666 0.61465004 0.39365179 3 24 Zn
0.65039722 0.35110349 0.32762086 2 25 O
0.65229998 0.83872170 0.32321568 2 26 O
0.98549430 0.35074448 0.32766050 2 27 O
0.98348956 0.83961053 0.32319444 2 28 O
0.31815152 0.33551211 0.32486036 2 29 O
0.31789268 0.83424171 0.32355433 2 30 O
0.48681482 0.09008199 0.32413818 2 31 O
0.49389318 0.58646576 0.32325488 2 32 O
0.14981481 0.08977499 0.32426418 2 33 O
0.14111668 0.58593969 0.32326154 2 34 O
0.81799821 0.09665573 0.32569284 2 35 O
0.81781959 0.58329578 0.32467834 2 36 O
0.81809356 0.40928946 0.30766001 3 37 Zn
0.81770200 0.93123243 0.30978195 3 38 Zn
0.15869231 0.41456801 0.30868978 3 39 Zn
0.15127293 0.92546459 0.30941766 3 40 Zn
0.47662332 0.41617411 0.30868344 3 41 Zn
0.48456888 0.92270548 0.30944277 3 42 Zn
0.65116058 0.17786367 0.31116900 3 43 Zn
0.65423433 0.68060667 0.30699417 3 44 Zn
0.31824435 0.16668993 0.30951096 3 45 Zn
0.31749658 0.67024286 0.30998786 3 46 Zn
0.98468603 0.17748411 0.31111028 3 47 Zn
0.98541526 0.68105944 0.30706901 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
0.16146911 0.58330213 0.38874616 1 133 Al
0.47521312 0.58297596 0.38855694 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 65
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.7341 D
Electric field for dipole correction = -0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0507 -118089.8308 -118089.8308 0.0383 -4.0906
Dipole moment in unit cell = 0.0000 -0.0000 -4.3160 D
Electric field for dipole correction = -0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 2 -118090.0827 -118090.0084 -118090.0084 0.0233 -4.0490
Dipole moment in unit cell = 0.0000 -0.0000 -4.4202 D
Electric field for dipole correction = -0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 3 -118090.0527 -118089.9763 -118089.9764 0.0149 -4.0588
Dipole moment in unit cell = 0.0000 -0.0000 -4.6311 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 4 -118090.0345 -118090.0096 -118090.0096 0.0055 -4.0454
Dipole moment in unit cell = 0.0000 -0.0000 -4.6224 D
Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 5 -118090.0345 -118090.0108 -118090.0108 0.0050 -4.0459
Dipole moment in unit cell = 0.0000 -0.0000 -4.5305 D
Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 6 -118090.0325 -118090.0227 -118090.0227 0.0018 -4.0745
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: 7 -118090.0323 -118090.0234 -118090.0234 0.0015 -4.0735
Dipole moment in unit cell = 0.0000 -0.0000 -4.6105 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 8 -118090.0316 -118090.0260 -118090.0260 0.0008 -4.0656
Dipole moment in unit cell = 0.0000 -0.0000 -4.5934 D
Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 9 -118090.0316 -118090.0287 -118090.0287 0.0006 -4.0665
Dipole moment in unit cell = 0.0000 -0.0000 -4.5886 D
Electric field for dipole correction = -0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 10 -118090.0317 -118090.0289 -118090.0289 0.0005 -4.0671
Dipole moment in unit cell = 0.0000 -0.0000 -4.5930 D
Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0301
siesta: Atomic forces (eV/Ang):
1 -0.300087 -0.029850 0.013245
2 -0.048432 -0.149744 -0.047423
3 0.030618 -0.057117 -0.080470
4 -0.094707 -0.051934 -0.066787
5 -0.179416 0.056860 -0.089796
6 0.270139 0.110167 -0.067563
7 -0.024447 0.373925 0.183425
8 -0.016594 0.095736 0.074085
9 0.159858 0.097342 0.066581
10 0.121382 -0.210528 -0.141297
11 -0.021199 0.007362 -0.081150
12 0.703789 0.079798 -0.238421
13 0.007743 -0.169400 -0.154459
14 -0.058318 -0.022822 0.237973
15 -0.010220 -0.032397 -0.209866
16 0.137115 0.055269 0.205019
17 -0.037872 -0.169833 -0.054003
18 -0.161217 -0.009390 0.144230
19 -0.049689 0.133763 0.187471
20 0.524056 -0.038858 -0.193706
21 0.057205 0.034473 0.091505
22 -0.329401 -0.030009 -0.009318
23 0.030525 0.093625 -0.092158
24 0.013849 -0.084692 -0.358609
25 -0.084953 -0.025065 0.044448
26 0.074758 0.024054 -0.035001
27 0.037896 -0.048169 0.018751
28 -0.008890 -0.010830 -0.025389
29 -0.009832 0.039816 0.093992
30 -0.071828 0.104444 0.113423
31 -0.003678 -0.120931 -0.007053
32 0.055029 0.050157 0.241337
33 0.002209 0.120703 0.009842
34 0.100439 -0.045576 0.253071
35 -0.015457 -0.159876 -0.130392
36 -0.009771 -0.070559 -0.023903
37 -0.044177 0.214699 0.109849
38 0.007115 0.022263 0.029713
39 -0.080659 -0.000317 0.069161
40 -0.002335 -0.111181 0.035510
41 0.084548 0.054732 0.059151
42 -0.039461 0.092910 0.035586
43 0.001481 -0.045220 -0.036331
44 -0.213811 0.041126 -0.145756
45 -0.054314 0.004041 -0.067337
46 0.025313 -0.178902 -0.258407
47 0.011283 -0.078727 0.047030
48 -0.181145 0.076117 -0.149464
49 0.000964 0.050345 0.115714
50 -0.003879 -0.027189 0.483632
51 -0.019592 0.020560 0.355222
52 0.004954 -0.037351 0.340436
53 0.020655 0.027574 0.344108
54 0.000376 -0.054452 0.343718
55 0.036505 0.337558 1.005052
56 0.140667 -0.059160 0.218896
57 -0.028946 0.326417 0.959993
58 -0.138270 -0.070316 0.124921
59 -0.004660 0.153908 0.674050
60 -0.005150 -0.133353 0.957330
61 -0.024683 0.091400 0.080302
62 -0.002227 0.099426 -0.199067
63 0.035718 0.082252 0.081001
64 -0.120623 0.077285 -0.074238
65 -0.001196 0.075265 0.068443
66 0.137966 0.069291 -0.073894
67 0.000292 -0.264367 -0.306555
68 -0.002056 0.053807 -0.099581
69 0.119254 -0.310122 -0.338964
70 0.002335 0.230367 -0.193952
71 -0.115488 -0.320359 -0.336626
72 -0.000254 0.237334 -0.206299
73 0.003452 0.006342 -0.036801
74 -0.000050 -0.016467 0.148218
75 0.006378 0.005895 -0.030274
76 0.032190 -0.004408 0.091937
77 -0.004984 0.007292 -0.032760
78 -0.026148 -0.008253 0.081869
79 0.000233 0.053508 0.082884
80 0.000066 -0.032974 0.043095
81 -0.014174 0.070408 0.104107
82 -0.005780 -0.048794 0.071878
83 0.016643 0.072619 0.106544
84 0.007157 -0.051855 0.078663
85 0.001356 -0.014075 0.085741
86 0.020816 0.079577 0.014029
87 -0.001303 -0.000317 0.092701
88 -0.003870 0.078228 0.054469
89 -0.002152 -0.015010 0.096194
90 -0.020019 0.079123 0.019383
91 0.010026 -0.031326 -0.156927
92 0.009490 0.005370 -0.122086
93 -0.000475 -0.048827 -0.184265
94 0.001026 0.009811 -0.124504
95 -0.010442 -0.034730 -0.164832
96 -0.011000 0.011248 -0.118856
97 0.000090 0.033012 0.156947
98 0.001085 0.010412 0.177830
99 -0.001005 0.036007 0.160591
100 -0.004107 0.011746 0.185036
101 0.001482 0.034715 0.160037
102 0.004765 0.011117 0.185593
103 0.002261 -0.011236 0.043228
104 0.002168 -0.027802 0.020200
105 0.000726 -0.013149 0.035715
106 0.001258 -0.026776 0.015047
107 -0.002637 -0.012216 0.037087
108 -0.002252 -0.025890 0.018890
109 -0.001300 -0.169939 -0.165147
110 -0.002690 -0.165819 -0.182007
111 0.001371 -0.168890 -0.165616
112 0.002670 -0.165116 -0.181494
113 -0.001146 -0.167537 -0.166271
114 -0.000901 -0.164456 -0.186166
115 0.001742 0.055305 -0.209011
116 0.000250 0.081916 -0.205468
117 -0.002615 0.054890 -0.207580
118 -0.002208 0.080211 -0.206403
119 0.000563 0.053178 -0.207689
120 0.000091 0.079901 -0.202160
121 0.000270 0.070731 -0.343858
122 0.000611 0.062001 -0.337821
123 0.000041 0.072108 -0.337704
124 0.000273 0.062637 -0.334091
125 -0.000431 0.070136 -0.351741
126 -0.000617 0.060710 -0.349126
127 -0.000025 -0.029249 -0.204756
128 0.000160 -0.030916 -0.206685
129 0.000042 -0.029921 -0.209623
130 -0.000043 -0.031271 -0.208924
131 -0.000002 -0.028119 -0.196456
132 -0.000183 -0.029288 -0.195076
133 -0.434395 -0.064053 -0.166210
134 -0.464534 0.283281 0.167649
----------------------------------------
Tot -0.553626 0.722333 -0.238846
----------------------------------------
Max 1.005052
Res 0.163595 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.703789 constrained
Stress-tensor-Voigt (kbar): -16.72 -14.87 -6.95 -0.04 -0.15 -0.01
(Free)E + p*V (eV/cell) -118047.5355
Target enthalpy (eV/cell) -118090.0301
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 1.962 0.468 0.036 0.198 0.243 0.147 0.100 0.066 0.138
0.155 0.096 0.067 0.120 0.128
134 1.969 0.474 0.035 0.197 0.242 0.145 0.100 0.067 0.143
0.154 0.097 0.067 0.119 0.128
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.776 1.812 -0.020 1.737 1.787 1.710 -0.097 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
2 6.784 1.862 -0.036 1.674 1.877 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.031 1.597 1.915 1.715 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.755 1.814 -0.019 1.773 1.744 1.670 -0.092 -0.085 -0.077
0.008 0.006 0.004 0.004 0.005
5 6.780 1.849 -0.031 1.598 1.910 1.719 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.762 1.816 -0.020 1.778 1.744 1.677 -0.093 -0.085 -0.080
0.008 0.006 0.004 0.004 0.005
7 6.778 1.885 -0.051 1.693 1.826 1.716 -0.101 -0.117 -0.105
0.006 0.006 0.004 0.006 0.009
8 6.795 1.864 -0.040 1.678 1.902 1.669 -0.091 -0.143 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.771 1.811 -0.019 1.731 1.788 1.707 -0.095 -0.092 -0.088
0.005 0.006 0.003 0.005 0.009
10 6.781 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.787 1.853 -0.034 1.635 1.910 1.697 -0.072 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.758 1.753 0.012 1.753 1.734 1.694 -0.067 -0.067 -0.075
0.006 0.005 0.004 0.002 0.004
25 6.795 1.885 -0.052 1.740 1.748 1.759 -0.109 -0.110 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.814 1.861 -0.045 1.736 1.761 1.778 -0.096 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
27 6.796 1.885 -0.053 1.742 1.749 1.757 -0.109 -0.110 -0.100
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.733 1.760 1.777 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.816 1.862 -0.045 1.774 1.748 1.750 -0.105 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.804 1.861 -0.044 1.734 1.748 1.780 -0.098 -0.104 -0.106
0.006 0.007 0.005 0.008 0.006
31 6.791 1.860 -0.040 1.732 1.767 1.739 -0.096 -0.108 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.787 1.875 -0.047 1.761 1.784 1.699 -0.103 -0.111 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.792 1.861 -0.041 1.730 1.768 1.741 -0.094 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.790 1.875 -0.048 1.760 1.788 1.699 -0.104 -0.112 -0.100
0.007 0.005 0.005 0.005 0.008
35 6.776 1.863 -0.039 1.715 1.761 1.735 -0.092 -0.106 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.808 1.890 -0.058 1.793 1.790 1.700 -0.117 -0.114 -0.111
0.007 0.006 0.007 0.005 0.008
49 6.832 1.856 -0.045 1.782 1.738 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.826 1.855 -0.044 1.777 1.747 1.770 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.757 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
53 6.827 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.770 1.757 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.799 1.856 -0.039 1.743 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.832 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.776 1.753 1.774 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.855 -0.040 1.762 1.752 1.758 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
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 1.762 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 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.766 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.224 0.424 0.226 1.976 1.979 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.217 0.202
14 11.190 0.353 0.244 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.253
15 11.224 0.427 0.226 1.975 1.979 1.972 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.244 0.217 0.201
16 11.192 0.356 0.243 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.252
17 11.166 0.373 0.221 1.978 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.200
18 11.223 0.383 0.263 1.973 1.981 1.975 1.973 1.963 0.006
0.003 0.009 0.009 0.005 0.179 0.239 0.261
19 11.202 0.368 0.221 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.234 0.233 0.235
20 11.154 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.224 0.241
21 11.201 0.368 0.222 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.235
22 11.155 0.186 0.340 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.224 0.240
23 11.194 0.380 0.214 1.973 1.982 1.974 1.984 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.228 0.230
24 11.140 0.459 0.194 1.976 1.986 1.972 1.980 1.969 0.010
0.004 0.003 0.006 0.011 0.209 0.137 0.224
37 11.219 0.362 0.242 1.981 1.980 1.970 1.976 1.977 0.003
0.005 0.007 0.006 0.005 0.229 0.238 0.239
38 11.202 0.396 0.204 1.976 1.978 1.976 1.981 1.977 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.224
39 11.206 0.357 0.237 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.230 0.234 0.237
40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.207 0.357 0.237 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.231 0.234 0.236
42 11.197 0.378 0.214 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
43 11.236 0.434 0.191 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
44 11.206 0.345 0.248 1.979 1.977 1.972 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.222
45 11.212 0.397 0.206 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.005 0.227 0.226 0.240
46 11.220 0.411 0.198 1.977 1.981 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.240 0.221
47 11.235 0.432 0.192 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
48 11.205 0.341 0.251 1.978 1.977 1.972 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.221
61 11.178 0.341 0.231 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.233
62 11.161 0.319 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.229 0.231
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.166 0.328 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.167 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.232
67 11.175 0.339 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 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
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 0.234 0.233 0.225
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
71 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 0.234 0.233 0.224
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 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 11.170 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 11.171 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 0.231
89 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 431 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.49670198 0.43582641 0.37899993 2 1 O
0.48484021 0.91838446 0.37988140 2 2 O
0.98368333 0.15811016 0.38275197 2 3 O
1.00611318 0.66030167 0.38443026 2 4 O
0.65809438 0.15859271 0.38320589 2 5 O
0.62958184 0.65942737 0.38432370 2 6 O
0.81884217 0.44481318 0.37756101 2 7 O
0.81819983 0.89346483 0.37932384 2 8 O
0.14098089 0.43562844 0.37880948 2 9 O
0.15219806 0.91878025 0.38021103 2 10 O
0.32155440 0.17892826 0.38006204 2 11 O
0.31674609 0.64246037 0.39793754 2 12 O
0.66212027 0.32030683 0.37613524 3 13 Zn
0.64418352 0.84309738 0.36547387 3 14 Zn
0.97431498 0.31979495 0.37618879 3 15 Zn
0.99292031 0.84388473 0.36553998 3 16 Zn
0.31823280 0.33882725 0.36750703 3 17 Zn
0.31834516 0.85800838 0.36557330 3 18 Zn
0.48494003 0.08796733 0.36951530 3 19 Zn
0.64835151 0.52224251 0.34868044 3 20 Zn
0.15788338 0.08836857 0.36979246 3 21 Zn
-0.01418862 0.52214870 0.34854328 3 22 Zn
0.81938938 0.06802762 0.37204321 3 23 Zn
0.81789531 0.61455113 0.39347391 3 24 Zn
0.65047157 0.35123408 0.32761752 2 25 O
0.65233940 0.83871328 0.32324413 2 26 O
0.98543523 0.35077289 0.32767941 2 27 O
0.98351678 0.83955518 0.32322169 2 28 O
0.31810359 0.33566375 0.32485072 2 29 O
0.31783277 0.83438507 0.32357673 2 30 O
0.48688256 0.09003922 0.32413381 2 31 O
0.49405426 0.58648766 0.32317008 2 32 O
0.14984299 0.08982295 0.32426850 2 33 O
0.14102930 0.58592554 0.32317033 2 34 O
0.81789874 0.09659751 0.32566198 2 35 O
0.81777914 0.58347037 0.32480979 2 36 O
0.81812667 0.40973472 0.30768338 3 37 Zn
0.81770524 0.93122174 0.30983555 3 38 Zn
0.15879799 0.41456426 0.30863142 3 39 Zn
0.15121157 0.92541040 0.30942188 3 40 Zn
0.47662503 0.41605574 0.30862736 3 41 Zn
0.48462405 0.92277474 0.30944211 3 42 Zn
0.65112556 0.17798212 0.31119734 3 43 Zn
0.65450703 0.68075501 0.30699502 3 44 Zn
0.31824257 0.16651896 0.30951197 3 45 Zn
0.31755558 0.67029286 0.30994076 3 46 Zn
0.98467842 0.17755910 0.31113465 3 47 Zn
0.98496329 0.68118917 0.30707321 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
0.16117298 0.58324761 0.38887087 1 133 Al
0.47509536 0.58305398 0.38871310 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 66
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5065 D
Electric field for dipole correction = -0.000000 0.000000 0.001246 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0344 -118090.0545 -118090.0545 0.0172 -4.0685
Dipole moment in unit cell = 0.0000 -0.0000 -4.8013 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 2 -118090.0336 -118090.0314 -118090.0314 0.0038 -4.0479
Dipole moment in unit cell = 0.0000 -0.0000 -4.6887 D
Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 3 -118090.0332 -118090.0400 -118090.0400 0.0062 -4.0559
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: 4 -118090.0336 -118090.0347 -118090.0347 0.0012 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -4.5736 D
Electric field for dipole correction = -0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 5 -118090.0338 -118090.0347 -118090.0347 0.0010 -4.0704
Dipole moment in unit cell = 0.0000 -0.0000 -4.5763 D
Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 6 -118090.0336 -118090.0337 -118090.0337 0.0002 -4.0665
Dipole moment in unit cell = 0.0000 -0.0000 -4.5750 D
Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0336
siesta: Atomic forces (eV/Ang):
1 -0.265209 -0.033697 0.017309
2 -0.074302 -0.150253 -0.034158
3 0.037847 -0.047101 -0.073587
4 -0.092667 -0.042335 -0.059577
5 -0.166940 0.050777 -0.086038
6 0.195863 0.088104 -0.056512
7 -0.037666 0.368639 0.184579
8 0.019027 0.099582 0.070547
9 0.139526 0.071274 0.062027
10 0.108122 -0.189390 -0.105536
11 -0.028241 0.005814 -0.071289
12 0.554728 0.107901 -0.213675
13 0.008479 -0.122354 -0.183884
14 -0.053195 -0.022975 0.204424
15 -0.032053 0.004192 -0.212654
16 0.082570 0.058385 0.180919
17 -0.038050 -0.138889 -0.065396
18 -0.109529 -0.043963 0.137556
19 -0.049566 0.119755 0.175134
20 0.522367 -0.009139 -0.163059
21 0.059880 0.037120 0.082946
22 -0.362398 -0.013104 0.002830
23 0.021732 0.071965 -0.100155
24 0.026814 -0.073689 -0.396971
25 -0.093635 -0.031670 0.040165
26 0.066305 0.037617 -0.028467
27 0.052248 -0.047361 0.006653
28 -0.011595 0.008749 -0.012881
29 0.000267 0.009288 0.098259
30 -0.061498 0.085072 0.094552
31 -0.010151 -0.110083 -0.002369
32 0.039437 0.047930 0.223500
33 -0.006922 0.109597 0.011500
34 0.102287 -0.034927 0.239733
35 -0.002759 -0.143946 -0.116466
36 -0.003663 -0.068192 -0.028700
37 -0.053349 0.209560 0.101319
38 0.006677 0.020171 0.009038
39 -0.098783 0.004229 0.082683
40 -0.000276 -0.112022 0.030501
41 0.088966 0.043426 0.083855
42 -0.039104 0.075080 0.036783
43 0.007091 -0.043634 -0.051643
44 -0.213095 0.008575 -0.145601
45 -0.052654 0.006775 -0.067506
46 0.022410 -0.177126 -0.242734
47 0.005992 -0.074185 0.037789
48 -0.135220 0.044419 -0.151274
49 0.001856 0.054031 0.128156
50 -0.003007 -0.029242 0.496214
51 -0.019924 0.019228 0.333223
52 0.005616 -0.037531 0.343591
53 0.020032 0.025685 0.322285
54 -0.001053 -0.055309 0.345309
55 0.034077 0.340024 1.005894
56 0.144123 -0.059275 0.218227
57 -0.026884 0.328172 0.962251
58 -0.141734 -0.070883 0.126626
59 -0.004469 0.154237 0.676299
60 -0.004785 -0.131867 0.949024
61 -0.025181 0.089801 0.084737
62 -0.002732 0.100303 -0.204494
63 0.038658 0.083223 0.080781
64 -0.118121 0.079284 -0.072618
65 -0.003697 0.075768 0.068574
66 0.135505 0.071886 -0.071956
67 0.000446 -0.266900 -0.309995
68 -0.002003 0.055305 -0.100756
69 0.116912 -0.313518 -0.338913
70 -0.000749 0.232377 -0.194015
71 -0.113088 -0.324192 -0.336609
72 0.002898 0.239066 -0.205839
73 0.003503 0.006621 -0.038094
74 -0.000014 -0.016803 0.147472
75 0.005871 0.005858 -0.030543
76 0.031780 -0.004724 0.092977
77 -0.004575 0.007330 -0.032847
78 -0.025814 -0.008485 0.083102
79 0.000163 0.053849 0.083960
80 0.000028 -0.033334 0.043562
81 -0.013902 0.070995 0.104438
82 -0.005085 -0.049097 0.071080
83 0.016494 0.073333 0.106687
84 0.006473 -0.052070 0.077839
85 0.000930 -0.014584 0.086176
86 0.020144 0.080090 0.014112
87 -0.001232 -0.000903 0.092572
88 -0.003804 0.078638 0.054014
89 -0.001797 -0.015481 0.096783
90 -0.019409 0.079627 0.019566
91 0.009697 -0.031548 -0.157464
92 0.009065 0.005393 -0.122094
93 -0.000541 -0.048558 -0.184371
94 0.000995 0.010011 -0.123849
95 -0.010055 -0.034921 -0.165307
96 -0.010547 0.011327 -0.118843
97 0.000072 0.033195 0.156979
98 0.001055 0.010327 0.178063
99 -0.000913 0.036165 0.160463
100 -0.004001 0.011628 0.185012
101 0.001387 0.034868 0.159857
102 0.004664 0.010992 0.185536
103 0.002280 -0.011276 0.043179
104 0.002177 -0.027891 0.019949
105 0.000624 -0.013130 0.035872
106 0.001170 -0.026844 0.014929
107 -0.002556 -0.012209 0.037292
108 -0.002159 -0.025950 0.018806
109 -0.001217 -0.169993 -0.165150
110 -0.002568 -0.165747 -0.182162
111 0.001306 -0.168940 -0.165637
112 0.002565 -0.165033 -0.181663
113 -0.001161 -0.167628 -0.166210
114 -0.000910 -0.164443 -0.186200
115 0.001643 0.055199 -0.209058
116 0.000179 0.082040 -0.205434
117 -0.002527 0.054782 -0.207610
118 -0.002149 0.080335 -0.206358
119 0.000576 0.053074 -0.207805
120 0.000098 0.080076 -0.202245
121 0.000251 0.070855 -0.343498
122 0.000575 0.062009 -0.337441
123 0.000051 0.072196 -0.337371
124 0.000273 0.062649 -0.333743
125 -0.000403 0.070246 -0.351387
126 -0.000581 0.060725 -0.348746
127 -0.000026 -0.029308 -0.205207
128 0.000158 -0.030981 -0.207132
129 0.000042 -0.029983 -0.210072
130 -0.000043 -0.031338 -0.209368
131 -0.000001 -0.028178 -0.196907
132 -0.000180 -0.029352 -0.195523
133 -0.337234 -0.028431 -0.156357
134 -0.338711 0.250274 0.125793
----------------------------------------
Tot -0.559016 0.761180 -0.345164
----------------------------------------
Max 1.005894
Res 0.158872 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.554728 constrained
Stress-tensor-Voigt (kbar): -16.75 -14.92 -6.99 0.01 -0.17 -0.01
(Free)E + p*V (eV/cell) -118047.3879
Target enthalpy (eV/cell) -118090.0336
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 1.961 0.468 0.036 0.198 0.243 0.147 0.100 0.066 0.138
0.154 0.096 0.067 0.120 0.128
134 1.967 0.474 0.035 0.197 0.242 0.146 0.100 0.067 0.142
0.154 0.096 0.067 0.119 0.128
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.775 1.812 -0.020 1.737 1.786 1.710 -0.097 -0.092 -0.089
0.005 0.006 0.003 0.005 0.009
2 6.785 1.861 -0.036 1.675 1.878 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.780 1.847 -0.031 1.598 1.915 1.715 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.756 1.815 -0.019 1.773 1.744 1.671 -0.092 -0.085 -0.078
0.008 0.006 0.004 0.004 0.005
5 6.780 1.848 -0.031 1.598 1.910 1.719 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.761 1.816 -0.020 1.777 1.744 1.675 -0.093 -0.085 -0.079
0.008 0.006 0.004 0.004 0.005
7 6.778 1.885 -0.051 1.692 1.828 1.715 -0.100 -0.117 -0.105
0.006 0.006 0.004 0.006 0.009
8 6.795 1.864 -0.040 1.678 1.902 1.668 -0.091 -0.143 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.772 1.811 -0.019 1.732 1.787 1.708 -0.095 -0.092 -0.088
0.005 0.006 0.003 0.005 0.009
10 6.782 1.863 -0.036 1.674 1.874 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.787 1.852 -0.034 1.635 1.911 1.697 -0.072 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.759 1.753 0.012 1.754 1.735 1.695 -0.067 -0.067 -0.075
0.006 0.005 0.004 0.002 0.004
25 6.795 1.885 -0.053 1.740 1.749 1.759 -0.109 -0.110 -0.101
0.008 0.007 0.008 0.006 0.006
26 6.814 1.861 -0.045 1.736 1.761 1.777 -0.096 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
27 6.796 1.885 -0.053 1.741 1.749 1.758 -0.109 -0.110 -0.100
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.734 1.760 1.777 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.816 1.862 -0.045 1.774 1.748 1.749 -0.105 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.804 1.861 -0.044 1.734 1.747 1.780 -0.098 -0.104 -0.106
0.006 0.007 0.005 0.008 0.006
31 6.791 1.860 -0.040 1.732 1.767 1.739 -0.096 -0.108 -0.095
0.006 0.007 0.005 0.007 0.006
32 6.787 1.874 -0.047 1.760 1.785 1.699 -0.103 -0.111 -0.100
0.007 0.005 0.005 0.005 0.007
33 6.792 1.860 -0.041 1.730 1.768 1.741 -0.095 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.790 1.875 -0.048 1.760 1.789 1.699 -0.104 -0.112 -0.100
0.007 0.005 0.005 0.005 0.008
35 6.777 1.863 -0.039 1.715 1.761 1.735 -0.092 -0.106 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.808 1.890 -0.058 1.792 1.790 1.701 -0.117 -0.114 -0.111
0.007 0.006 0.007 0.005 0.008
49 6.832 1.856 -0.045 1.782 1.738 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.826 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.757 1.766 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
53 6.827 1.855 -0.044 1.778 1.747 1.770 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.770 1.756 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.799 1.856 -0.039 1.743 1.754 1.757 -0.097 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.775 1.753 1.773 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.039 1.744 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.776 1.753 1.774 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.762 1.752 1.758 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.106
0.006 0.008 0.006 0.009 0.007
76 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
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 1.762 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 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.766 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 1.787 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 1.787 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 11.224 0.425 0.226 1.976 1.979 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.217 0.202
14 11.190 0.353 0.244 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.252
15 11.224 0.427 0.226 1.975 1.979 1.972 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.244 0.216 0.201
16 11.191 0.356 0.243 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.252
17 11.166 0.373 0.221 1.978 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.200
18 11.222 0.382 0.264 1.973 1.981 1.975 1.973 1.963 0.006
0.003 0.009 0.009 0.004 0.179 0.239 0.261
19 11.201 0.367 0.221 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.234 0.233 0.235
20 11.154 0.182 0.343 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.224 0.241
21 11.200 0.367 0.222 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.235
22 11.154 0.185 0.341 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.224 0.240
23 11.194 0.380 0.214 1.973 1.982 1.974 1.984 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.228 0.230
24 11.141 0.458 0.195 1.976 1.986 1.972 1.980 1.969 0.010
0.003 0.003 0.006 0.011 0.209 0.137 0.224
37 11.219 0.363 0.242 1.981 1.980 1.970 1.976 1.977 0.003
0.005 0.007 0.006 0.005 0.229 0.238 0.239
38 11.202 0.396 0.204 1.976 1.978 1.976 1.981 1.977 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.224
39 11.206 0.356 0.237 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.230 0.234 0.237
40 11.198 0.376 0.215 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.207 0.356 0.237 1.978 1.980 1.973 1.978 1.978 0.004
0.005 0.006 0.005 0.005 0.231 0.234 0.236
42 11.197 0.378 0.214 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
43 11.236 0.433 0.192 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
44 11.206 0.344 0.248 1.979 1.977 1.972 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.222
45 11.212 0.397 0.206 1.977 1.980 1.977 1.978 1.977 0.005
0.004 0.007 0.006 0.005 0.227 0.226 0.240
46 11.221 0.412 0.197 1.977 1.981 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.240 0.221
47 11.235 0.432 0.192 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.245
48 11.205 0.341 0.251 1.978 1.977 1.972 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.221
61 11.177 0.341 0.230 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.233
62 11.161 0.319 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.229 0.231
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.233
64 11.166 0.328 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.174 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.167 0.328 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.175 0.339 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 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
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 0.234 0.233 0.225
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
71 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 0.234 0.233 0.224
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 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 0.230 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 0.321 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 0.231
89 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 0.230 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 0.227
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 11.169 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0266
* Maximum dynamic memory allocated = 431 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
0.49706489 0.43484201 0.37893046 2 1 O
0.48448674 0.91703081 0.37994741 2 2 O
0.98384099 0.15870027 0.38276622 2 3 O
1.00554757 0.65985897 0.38448308 2 4 O
0.65813331 0.15902528 0.38330742 2 5 O
0.62991475 0.65946642 0.38445281 2 6 O
0.81769286 0.44812932 0.37761285 2 7 O
0.81872963 0.89349950 0.37928877 2 8 O
0.14078811 0.43518169 0.37875339 2 9 O
0.15201571 0.91786745 0.38025660 2 10 O
0.32137831 0.17913302 0.38006715 2 11 O
0.31830177 0.64544404 0.39677627 2 12 O
0.66213402 0.32009929 0.37557031 3 13 Zn
0.64427783 0.84214562 0.36536523 3 14 Zn
0.97301947 0.32039374 0.37594406 3 15 Zn
0.99232710 0.84321347 0.36545235 3 16 Zn
0.31788051 0.33874593 0.36741905 3 17 Zn
0.31835096 0.85630293 0.36581760 3 18 Zn
0.48485794 0.08812893 0.36967525 3 19 Zn
0.65388572 0.52340897 0.34871312 3 20 Zn
0.15806461 0.08847888 0.36985889 3 21 Zn
-0.01915022 0.52300146 0.34874131 3 22 Zn
0.81943018 0.06777510 0.37192538 3 23 Zn
0.81831336 0.61479309 0.39407796 3 24 Zn
0.64959884 0.35036976 0.32767573 2 25 O
0.65244237 0.83891929 0.32305691 2 26 O
0.98602058 0.35041386 0.32758020 2 27 O
0.98330792 0.83990179 0.32305658 2 28 O
0.31837305 0.33485473 0.32500144 2 29 O
0.31786788 0.83394254 0.32354457 2 30 O
0.48645412 0.08981337 0.32415589 2 31 O
0.49334558 0.58656762 0.32386464 2 32 O
0.14965159 0.09001770 0.32425565 2 33 O
0.14201714 0.58585716 0.32391670 2 34 O
0.81844173 0.09631505 0.32571989 2 35 O
0.81798758 0.58220562 0.32404617 2 36 O
0.81768122 0.40812932 0.30765241 3 37 Zn
0.81771966 0.93136679 0.30954462 3 38 Zn
0.15772491 0.41460312 0.30903933 3 39 Zn
0.15155343 0.92524028 0.30942836 3 40 Zn
0.47704949 0.41690140 0.30902367 3 41 Zn
0.48412466 0.92270452 0.30948205 3 42 Zn
0.65135603 0.17713519 0.31098795 3 43 Zn
0.65194192 0.67996142 0.30684683 3 44 Zn
0.31799566 0.16750399 0.30943986 3 45 Zn
0.31733482 0.66926481 0.30996512 3 46 Zn
0.98475022 0.17682616 0.31103558 3 47 Zn
0.98683195 0.68065114 0.30690068 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
0.16118435 0.58343246 0.38801923 1 133 Al
0.47410166 0.58367489 0.38796346 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 67
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.2569 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 -118090.1072 -118089.9776 -118089.9776 0.0201 -4.0451
Dipole moment in unit cell = 0.0000 -0.0000 -2.9544 D
Electric field for dipole correction = -0.000000 0.000000 0.000817 Ry/Bohr/e
siesta: 2 -118090.1995 -118090.0669 -118090.0669 0.0274 -4.2028
Dipole moment in unit cell = 0.0000 -0.0000 -4.1772 D
Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 3 -118090.1052 -118090.0354 -118090.0354 0.0115 -4.1281
Dipole moment in unit cell = 0.0000 -0.0000 -4.3655 D
Electric field for dipole correction = -0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 4 -118090.0986 -118090.0436 -118090.0436 0.0094 -4.1028
Dipole moment in unit cell = 0.0000 -0.0000 -4.7555 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 5 -118090.0945 -118090.0708 -118090.0708 0.0048 -4.0437
Dipole moment in unit cell = 0.0000 -0.0000 -4.7166 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 6 -118090.0921 -118090.0813 -118090.0813 0.0017 -4.0693
Dipole moment in unit cell = 0.0000 -0.0000 -4.7498 D
Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e
siesta: 7 -118090.0919 -118090.0836 -118090.0836 0.0018 -4.0701
Dipole moment in unit cell = 0.0000 -0.0000 -4.7600 D
Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e
siesta: 8 -118090.0913 -118090.0870 -118090.0870 0.0007 -4.0679
Dipole moment in unit cell = 0.0000 -0.0000 -4.7586 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 9 -118090.0912 -118090.0871 -118090.0871 0.0007 -4.0678
Dipole moment in unit cell = 0.0000 -0.0000 -4.7535 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 10 -118090.0913 -118090.0892 -118090.0892 0.0003 -4.0665
Dipole moment in unit cell = 0.0000 -0.0000 -4.7535 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0892
siesta: Atomic forces (eV/Ang):
1 -0.328375 0.169767 0.030828
2 0.071865 0.001871 -0.079522
3 -0.043236 -0.013082 -0.105915
4 -0.096873 0.020824 -0.110840
5 -0.093471 -0.019522 -0.095162
6 0.251662 0.070264 -0.120528
7 0.073925 0.067571 0.030134
8 -0.171759 0.078037 0.059475
9 0.111196 0.042246 0.059639
10 0.063225 -0.109074 -0.174665
11 -0.010678 -0.057774 -0.046869
12 -0.219769 -0.020791 -0.259255
13 -0.098658 -0.062548 0.001050
14 -0.032271 -0.065655 0.270887
15 0.139754 -0.134877 -0.091495
16 0.228707 0.044457 0.173206
17 0.033370 -0.100979 0.037798
18 -0.172896 0.107363 0.013574
19 -0.042534 -0.046233 0.138472
20 -0.042973 -0.145044 -0.050297
21 0.035352 -0.100292 0.064458
22 0.062977 -0.098014 -0.098185
23 0.010844 0.150982 -0.008894
24 -0.160068 0.081745 -0.074500
25 0.068102 -0.019191 0.063434
26 0.078182 -0.094326 -0.034793
27 -0.144464 -0.048112 0.109548
28 0.000771 -0.141106 -0.032783
29 -0.059105 0.188959 -0.034766
30 -0.079179 0.023092 0.109935
31 0.024534 -0.055177 -0.026242
32 0.126856 0.028138 0.229960
33 0.051305 0.070605 -0.001027
34 -0.058708 -0.047581 0.236191
35 -0.086163 -0.120225 -0.147540
36 -0.008762 0.013378 -0.013327
37 0.010548 0.059148 0.017409
38 -0.002825 -0.028554 0.162619
39 0.046424 0.008962 -0.042370
40 -0.012607 -0.095798 0.066923
41 -0.003619 0.090294 -0.046977
42 -0.011530 0.086336 0.046733
43 -0.064928 -0.137760 0.023240
44 -0.115297 0.254216 -0.040311
45 0.004218 -0.021792 -0.009160
46 0.047109 0.001240 -0.212373
47 0.019043 -0.113802 0.050118
48 -0.206186 0.210523 0.033773
49 -0.004326 0.038875 0.114243
50 -0.003517 -0.024711 0.400138
51 -0.021762 0.037528 0.480010
52 0.000202 -0.042220 0.321312
53 0.027516 0.046916 0.470867
54 0.004705 -0.058564 0.326654
55 0.047953 0.330728 0.997523
56 0.124846 -0.073318 0.170180
57 -0.040643 0.320011 0.946130
58 -0.122321 -0.082269 0.073985
59 -0.004267 0.155803 0.647185
60 -0.005336 -0.149302 0.971424
61 -0.016806 0.093601 0.062943
62 -0.003881 0.082924 -0.189690
63 0.020564 0.070169 0.085366
64 -0.129988 0.050386 -0.100887
65 0.006095 0.069807 0.072644
66 0.148013 0.038230 -0.095080
67 -0.001817 -0.252314 -0.281011
68 0.000959 0.071613 -0.090817
69 0.131957 -0.302328 -0.332952
70 0.014345 0.247228 -0.195412
71 -0.127405 -0.305246 -0.335750
72 -0.014774 0.253031 -0.202582
73 0.002231 0.005618 -0.033953
74 0.000081 -0.012821 0.157293
75 0.009152 0.006996 -0.031497
76 0.033391 -0.000843 0.092004
77 -0.006549 0.006933 -0.035524
78 -0.027598 -0.004133 0.082447
79 0.000850 0.054161 0.077216
80 -0.000350 -0.035996 0.041091
81 -0.016313 0.070418 0.100993
82 -0.008661 -0.051866 0.075513
83 0.017894 0.071250 0.105860
84 0.010373 -0.054704 0.081117
85 0.003338 -0.013173 0.085704
86 0.023770 0.079869 0.009880
87 -0.001874 0.000872 0.094295
88 -0.003726 0.078911 0.052738
89 -0.003569 -0.014693 0.093947
90 -0.023075 0.079698 0.015685
91 0.011362 -0.033534 -0.154904
92 0.011419 0.007150 -0.121153
93 0.000303 -0.052990 -0.184680
94 0.000743 0.010558 -0.126317
95 -0.012544 -0.036440 -0.163244
96 -0.012650 0.012283 -0.117610
97 0.000206 0.032685 0.155920
98 0.001068 0.010330 0.177624
99 -0.001507 0.035774 0.160213
100 -0.004763 0.011750 0.186285
101 0.001892 0.034573 0.159921
102 0.005418 0.011033 0.186739
103 0.002145 -0.010395 0.043964
104 0.002163 -0.028218 0.020943
105 0.001242 -0.012719 0.035312
106 0.001668 -0.027207 0.015231
107 -0.003052 -0.011702 0.036566
108 -0.002690 -0.026438 0.018963
109 -0.001670 -0.169541 -0.164982
110 -0.003236 -0.166278 -0.182220
111 0.001650 -0.168506 -0.165331
112 0.003231 -0.165636 -0.181749
113 -0.001053 -0.166997 -0.166374
114 -0.000916 -0.164640 -0.187051
115 0.002212 0.055033 -0.208949
116 0.000585 0.082265 -0.205859
117 -0.003035 0.054670 -0.207678
118 -0.002499 0.080515 -0.206739
119 0.000514 0.052964 -0.207306
120 0.000044 0.079950 -0.202008
121 0.000380 0.070821 -0.343638
122 0.000737 0.062051 -0.337397
123 0.000025 0.072288 -0.337371
124 0.000281 0.062611 -0.333568
125 -0.000495 0.070220 -0.351528
126 -0.000778 0.060736 -0.348721
127 -0.000016 -0.029288 -0.205174
128 0.000185 -0.030993 -0.207077
129 0.000039 -0.029921 -0.210032
130 -0.000042 -0.031334 -0.209303
131 -0.000008 -0.028161 -0.196875
132 -0.000208 -0.029370 -0.195468
133 0.106886 0.141468 -0.055522
134 0.125145 -0.096053 -0.091114
----------------------------------------
Tot -0.536903 0.451149 0.073578
----------------------------------------
Max 0.997523
Res 0.150859 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.328375 constrained
Stress-tensor-Voigt (kbar): -16.69 -14.62 -6.69 0.09 -0.14 0.14
(Free)E + p*V (eV/cell) -118048.1827
Target enthalpy (eV/cell) -118090.0892
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 1.975 0.477 0.035 0.196 0.245 0.144 0.102 0.065 0.143
0.156 0.099 0.066 0.119 0.129
134 1.974 0.473 0.035 0.196 0.245 0.144 0.102 0.065 0.141
0.156 0.099 0.066 0.120 0.130
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.808 -0.017 1.727 1.790 1.704 -0.093 -0.092 -0.087
0.005 0.006 0.003 0.005 0.009
2 6.783 1.861 -0.036 1.675 1.876 1.669 -0.086 -0.138 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.777 1.848 -0.030 1.595 1.914 1.715 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.758 1.814 -0.019 1.775 1.743 1.674 -0.092 -0.085 -0.078
0.008 0.006 0.004 0.004 0.005
5 6.778 1.849 -0.031 1.597 1.908 1.718 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.759 1.813 -0.019 1.777 1.743 1.676 -0.093 -0.085 -0.080
0.008 0.006 0.004 0.004 0.005
7 6.782 1.886 -0.053 1.700 1.819 1.723 -0.103 -0.116 -0.107
0.006 0.006 0.005 0.006 0.009
8 6.795 1.864 -0.040 1.677 1.900 1.670 -0.090 -0.143 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.769 1.810 -0.018 1.731 1.789 1.703 -0.095 -0.092 -0.087
0.005 0.006 0.003 0.005 0.009
10 6.780 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.788 1.852 -0.034 1.637 1.911 1.696 -0.072 -0.144 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.757 1.757 0.011 1.749 1.735 1.693 -0.068 -0.067 -0.073
0.006 0.005 0.004 0.002 0.004
25 6.795 1.884 -0.052 1.743 1.746 1.757 -0.109 -0.109 -0.100
0.008 0.007 0.008 0.006 0.006
26 6.811 1.860 -0.045 1.734 1.760 1.777 -0.096 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
27 6.796 1.885 -0.053 1.745 1.749 1.754 -0.109 -0.110 -0.099
0.008 0.007 0.008 0.006 0.006
28 6.809 1.860 -0.044 1.731 1.760 1.776 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.817 1.862 -0.045 1.773 1.749 1.752 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.802 1.861 -0.043 1.732 1.748 1.777 -0.097 -0.104 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.788 1.860 -0.040 1.731 1.765 1.738 -0.095 -0.107 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.784 1.877 -0.048 1.760 1.780 1.696 -0.102 -0.110 -0.099
0.007 0.005 0.005 0.005 0.007
33 6.791 1.861 -0.041 1.730 1.767 1.741 -0.094 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.784 1.877 -0.048 1.760 1.781 1.696 -0.103 -0.110 -0.099
0.007 0.005 0.005 0.005 0.007
35 6.776 1.863 -0.039 1.717 1.758 1.735 -0.092 -0.106 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.812 1.890 -0.059 1.796 1.791 1.704 -0.118 -0.114 -0.111
0.008 0.006 0.007 0.005 0.009
49 6.832 1.856 -0.045 1.782 1.739 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.767 1.758 1.765 -0.106 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.824 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.833 1.857 -0.045 1.777 1.753 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.833 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.855 -0.041 1.762 1.751 1.757 -0.102 -0.107 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
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 1.855 -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 -0.042 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 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.225 0.422 0.227 1.976 1.978 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.218 0.202
14 11.193 0.359 0.241 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.253
15 11.229 0.431 0.225 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.217 0.201
16 11.193 0.357 0.242 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.197 0.238 0.253
17 11.162 0.367 0.224 1.977 1.976 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.230 0.200
18 11.220 0.381 0.262 1.972 1.981 1.975 1.973 1.963 0.006
0.004 0.009 0.009 0.005 0.180 0.239 0.261
19 11.203 0.373 0.218 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.234
20 11.155 0.182 0.344 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.226 0.240
21 11.201 0.371 0.220 1.973 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.235
22 11.155 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.225 0.240
23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.227 0.230
24 11.133 0.451 0.196 1.976 1.985 1.972 1.980 1.970 0.010
0.004 0.003 0.006 0.011 0.208 0.136 0.225
37 11.220 0.360 0.244 1.981 1.980 1.970 1.976 1.977 0.003
0.004 0.007 0.006 0.005 0.229 0.239 0.239
38 11.200 0.392 0.205 1.976 1.978 1.975 1.981 1.977 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.225
39 11.208 0.362 0.233 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.237
40 11.199 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.208 0.362 0.233 1.977 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.236
42 11.198 0.378 0.213 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.228 0.227
43 11.238 0.436 0.191 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.246
44 11.208 0.347 0.248 1.979 1.977 1.971 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.221
45 11.211 0.396 0.206 1.977 1.979 1.977 1.978 1.977 0.005
0.004 0.007 0.005 0.005 0.228 0.226 0.240
46 11.221 0.409 0.199 1.977 1.980 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.240 0.221
47 11.234 0.429 0.194 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.219 0.228 0.246
48 11.207 0.346 0.249 1.978 1.977 1.971 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.220
61 11.178 0.340 0.231 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.233
62 11.159 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.229 0.231
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.168 0.329 0.237 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 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
67 11.175 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 0.232 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
71 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 0.234 0.233 0.225
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 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 11.171 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 0.231
89 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 433 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
0.49705376 0.43487219 0.37893259 2 1 O
0.48449758 0.91707230 0.37994539 2 2 O
0.98383616 0.15868218 0.38276578 2 3 O
1.00556491 0.65987254 0.38448146 2 4 O
0.65813212 0.15901202 0.38330431 2 5 O
0.62990455 0.65946522 0.38444885 2 6 O
0.81772809 0.44802767 0.37761126 2 7 O
0.81871339 0.89349844 0.37928984 2 8 O
0.14079402 0.43519538 0.37875511 2 9 O
0.15202130 0.91789543 0.38025520 2 10 O
0.32138371 0.17912675 0.38006700 2 11 O
0.31825409 0.64535258 0.39681187 2 12 O
0.66213360 0.32010565 0.37558763 3 13 Zn
0.64427494 0.84217480 0.36536856 3 14 Zn
0.97305918 0.32037538 0.37595157 3 15 Zn
0.99234529 0.84323405 0.36545503 3 16 Zn
0.31789131 0.33874842 0.36742175 3 17 Zn
0.31835079 0.85635521 0.36581011 3 18 Zn
0.48486046 0.08812398 0.36967035 3 19 Zn
0.65371608 0.52337321 0.34871212 3 20 Zn
0.15805906 0.08847550 0.36985685 3 21 Zn
-0.01899814 0.52297532 0.34873524 3 22 Zn
0.81942892 0.06778284 0.37192899 3 23 Zn
0.81830055 0.61478568 0.39405944 3 24 Zn
0.64962559 0.35039625 0.32767395 2 25 O
0.65243921 0.83891297 0.32306265 2 26 O
0.98600264 0.35042487 0.32758324 2 27 O
0.98331433 0.83989117 0.32306165 2 28 O
0.31836479 0.33487953 0.32499682 2 29 O
0.31786680 0.83395610 0.32354556 2 30 O
0.48646725 0.08982029 0.32415522 2 31 O
0.49336731 0.58656517 0.32384335 2 32 O
0.14965746 0.09001173 0.32425605 2 33 O
0.14198686 0.58585926 0.32389383 2 34 O
0.81842508 0.09632370 0.32571811 2 35 O
0.81798119 0.58224439 0.32406958 2 36 O
0.81769487 0.40817853 0.30765336 3 37 Zn
0.81771922 0.93136234 0.30955354 3 38 Zn
0.15775780 0.41460192 0.30902683 3 39 Zn
0.15154295 0.92524549 0.30942816 3 40 Zn
0.47703648 0.41687548 0.30901152 3 41 Zn
0.48413997 0.92270667 0.30948083 3 42 Zn
0.65134896 0.17716115 0.31099437 3 43 Zn
0.65202055 0.67998574 0.30685137 3 44 Zn
0.31800323 0.16747379 0.30944207 3 45 Zn
0.31734159 0.66929633 0.30996437 3 46 Zn
0.98474802 0.17684863 0.31103861 3 47 Zn
0.98677467 0.68066764 0.30690597 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
0.16118400 0.58342679 0.38804534 1 133 Al
0.47413212 0.58365586 0.38798644 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 68
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.7259 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0915 -118090.0916 -118090.0916 0.0007 -4.0679
Dipole moment in unit cell = 0.0000 -0.0000 -4.8348 D
Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e
siesta: 2 -118090.0910 -118090.0907 -118090.0907 0.0013 -4.0593
Dipole moment in unit cell = 0.0000 -0.0000 -4.7646 D
Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 3 -118090.0912 -118090.0913 -118090.0913 0.0004 -4.0649
Dipole moment in unit cell = 0.0000 -0.0000 -4.7519 D
Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0914
siesta: Atomic forces (eV/Ang):
1 -0.326606 0.164110 0.031868
2 0.067364 -0.002162 -0.078854
3 -0.040766 -0.014153 -0.105698
4 -0.097104 0.019015 -0.107566
5 -0.095563 -0.017045 -0.095517
6 0.250344 0.070233 -0.117133
7 0.070621 0.076866 0.033044
8 -0.166020 0.078944 0.059055
9 0.113051 0.043815 0.061394
10 0.064261 -0.110976 -0.173541
11 -0.011267 -0.055756 -0.048400
12 -0.195755 -0.016741 -0.261427
13 -0.095176 -0.064128 -0.001214
14 -0.033344 -0.064559 0.270001
15 0.134613 -0.131432 -0.094754
16 0.225314 0.044668 0.174057
17 0.031142 -0.102343 0.035441
18 -0.170854 0.101591 0.018461
19 -0.044916 -0.039822 0.141120
20 -0.036372 -0.140473 -0.052665
21 0.036606 -0.096409 0.065777
22 0.056805 -0.098472 -0.090526
23 0.009895 0.148777 -0.011308
24 -0.156220 0.076649 -0.080934
25 0.063102 -0.019154 0.062511
26 0.078346 -0.090523 -0.035152
27 -0.138544 -0.047631 0.106340
28 -0.000264 -0.136577 -0.032407
29 -0.057233 0.183176 -0.031430
30 -0.078445 0.024472 0.109710
31 0.023503 -0.056042 -0.025961
32 0.124826 0.028253 0.231964
33 0.049510 0.072303 -0.001048
34 -0.054595 -0.047598 0.238343
35 -0.083547 -0.121285 -0.146704
36 -0.008571 0.010622 -0.016869
37 0.009108 0.064555 0.020475
38 -0.002456 -0.028267 0.155736
39 0.044235 0.008841 -0.038807
40 -0.010620 -0.095376 0.065442
41 -0.002162 0.090259 -0.042868
42 -0.012387 0.085735 0.046796
43 -0.062068 -0.136922 0.020201
44 -0.124254 0.248604 -0.041859
45 0.002502 -0.022497 -0.010217
46 0.046588 -0.001127 -0.213215
47 0.018778 -0.111864 0.050444
48 -0.207458 0.205351 0.029459
49 -0.004106 0.039639 0.115696
50 -0.003490 -0.025204 0.403839
51 -0.022103 0.036886 0.476932
52 0.000134 -0.042005 0.322393
53 0.027642 0.046075 0.467700
54 0.004809 -0.058465 0.327686
55 0.047435 0.331204 0.998420
56 0.125980 -0.072991 0.172128
57 -0.040224 0.320421 0.947531
58 -0.123481 -0.082148 0.076073
59 -0.004159 0.155899 0.648609
60 -0.005198 -0.148792 0.970980
61 -0.016984 0.093515 0.063112
62 -0.003859 0.083385 -0.190213
63 0.021040 0.070402 0.084908
64 -0.129975 0.051274 -0.100510
65 0.005798 0.069881 0.072191
66 0.148029 0.039215 -0.094848
67 -0.001757 -0.252647 -0.282032
68 0.000865 0.071090 -0.091176
69 0.131701 -0.302759 -0.333422
70 0.014096 0.247022 -0.195666
71 -0.127158 -0.305858 -0.336045
72 -0.014451 0.252827 -0.202972
73 0.002240 0.005779 -0.033869
74 0.000071 -0.012953 0.157695
75 0.009056 0.007012 -0.031191
76 0.033305 -0.001020 0.092452
77 -0.006487 0.006953 -0.035253
78 -0.027493 -0.004296 0.082862
79 0.000904 0.054285 0.077883
80 -0.000290 -0.036086 0.041519
81 -0.016264 0.070578 0.101513
82 -0.008553 -0.051950 0.075742
83 0.017820 0.071378 0.106359
84 0.010218 -0.054790 0.081414
85 0.003297 -0.013252 0.085624
86 0.023651 0.079860 0.009817
87 -0.001874 0.000803 0.094161
88 -0.003735 0.078947 0.052581
89 -0.003528 -0.014754 0.093893
90 -0.022948 0.079694 0.015600
91 0.011275 -0.033528 -0.155234
92 0.011391 0.007164 -0.121388
93 0.000298 -0.052918 -0.184961
94 0.000749 0.010557 -0.126446
95 -0.012449 -0.036434 -0.163577
96 -0.012627 0.012312 -0.117864
97 0.000215 0.032730 0.155975
98 0.001063 0.010356 0.177743
99 -0.001530 0.035831 0.160254
100 -0.004673 0.011785 0.186282
101 0.001901 0.034646 0.159944
102 0.005333 0.011049 0.186760
103 0.002145 -0.010485 0.043993
104 0.002167 -0.028259 0.020898
105 0.001212 -0.012751 0.035394
106 0.001648 -0.027283 0.015257
107 -0.003021 -0.011729 0.036615
108 -0.002660 -0.026519 0.018985
109 -0.001655 -0.169485 -0.165113
110 -0.003228 -0.166207 -0.182384
111 0.001639 -0.168448 -0.165461
112 0.003225 -0.165565 -0.181907
113 -0.001057 -0.166943 -0.166489
114 -0.000913 -0.164564 -0.187129
115 0.002207 0.055000 -0.209059
116 0.000575 0.082216 -0.205947
117 -0.003031 0.054631 -0.207790
118 -0.002487 0.080470 -0.206825
119 0.000512 0.052932 -0.207423
120 0.000046 0.079898 -0.202134
121 0.000368 0.070978 -0.342717
122 0.000736 0.062214 -0.336467
123 0.000029 0.072442 -0.336443
124 0.000276 0.062769 -0.332670
125 -0.000498 0.070385 -0.350609
126 -0.000781 0.060901 -0.347792
127 -0.000016 -0.029443 -0.206286
128 0.000189 -0.031141 -0.208190
129 0.000039 -0.030071 -0.211147
130 -0.000042 -0.031483 -0.210419
131 -0.000009 -0.028316 -0.197987
132 -0.000213 -0.029518 -0.196582
133 0.092823 0.135942 -0.061008
134 0.110814 -0.087077 -0.088640
----------------------------------------
Tot -0.550092 0.460597 0.075694
----------------------------------------
Max 0.998420
Res 0.150533 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.326606 constrained
Stress-tensor-Voigt (kbar): -16.69 -14.62 -6.70 0.08 -0.14 0.13
(Free)E + p*V (eV/cell) -118048.1693
Target enthalpy (eV/cell) -118090.0914
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 1.974 0.476 0.035 0.196 0.245 0.144 0.102 0.065 0.143
0.156 0.099 0.066 0.119 0.129
134 1.973 0.473 0.035 0.196 0.245 0.144 0.102 0.065 0.141
0.156 0.099 0.066 0.120 0.130
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.809 -0.017 1.728 1.790 1.704 -0.093 -0.092 -0.087
0.005 0.006 0.003 0.005 0.009
2 6.783 1.861 -0.036 1.675 1.876 1.669 -0.086 -0.138 -0.070
0.007 0.007 0.005 0.007 0.006
3 6.777 1.848 -0.030 1.595 1.914 1.715 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.758 1.814 -0.019 1.775 1.743 1.674 -0.092 -0.085 -0.078
0.008 0.006 0.004 0.004 0.005
5 6.778 1.849 -0.031 1.597 1.908 1.718 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.759 1.813 -0.019 1.777 1.743 1.676 -0.093 -0.085 -0.080
0.008 0.006 0.004 0.004 0.005
7 6.782 1.886 -0.053 1.700 1.820 1.723 -0.103 -0.116 -0.107
0.006 0.006 0.005 0.006 0.009
8 6.795 1.864 -0.040 1.677 1.901 1.670 -0.090 -0.143 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.769 1.810 -0.018 1.731 1.789 1.703 -0.095 -0.092 -0.087
0.005 0.006 0.003 0.005 0.009
10 6.780 1.863 -0.036 1.673 1.873 1.670 -0.085 -0.138 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.788 1.852 -0.034 1.637 1.911 1.696 -0.072 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.758 1.756 0.011 1.750 1.735 1.693 -0.068 -0.067 -0.073
0.006 0.005 0.004 0.002 0.004
25 6.795 1.884 -0.052 1.743 1.746 1.758 -0.109 -0.110 -0.100
0.008 0.007 0.008 0.006 0.006
26 6.811 1.860 -0.045 1.734 1.760 1.777 -0.096 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
27 6.796 1.885 -0.053 1.745 1.749 1.754 -0.109 -0.110 -0.099
0.008 0.007 0.008 0.006 0.006
28 6.809 1.860 -0.044 1.731 1.760 1.776 -0.095 -0.107 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.817 1.862 -0.045 1.773 1.749 1.752 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.802 1.861 -0.043 1.732 1.748 1.777 -0.097 -0.104 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.788 1.860 -0.040 1.731 1.765 1.738 -0.095 -0.107 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.784 1.877 -0.048 1.760 1.781 1.696 -0.102 -0.110 -0.099
0.007 0.005 0.005 0.005 0.007
33 6.791 1.861 -0.041 1.730 1.767 1.741 -0.094 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.784 1.877 -0.048 1.760 1.781 1.696 -0.103 -0.110 -0.099
0.007 0.005 0.005 0.005 0.007
35 6.776 1.863 -0.039 1.717 1.759 1.736 -0.092 -0.106 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.812 1.890 -0.059 1.796 1.791 1.704 -0.118 -0.114 -0.111
0.008 0.006 0.007 0.005 0.009
49 6.832 1.856 -0.045 1.782 1.739 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.824 1.855 -0.043 1.775 1.746 1.768 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.824 1.855 -0.042 1.769 1.758 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.833 1.857 -0.045 1.777 1.753 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.833 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.855 -0.041 1.762 1.751 1.757 -0.102 -0.107 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
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 1.855 -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 -0.042 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 1.769 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.765 1.747 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 1.766 1.747 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 11.225 0.422 0.227 1.976 1.978 1.973 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.218 0.202
14 11.193 0.358 0.241 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.198 0.238 0.253
15 11.229 0.430 0.225 1.976 1.979 1.973 1.991 1.963 0.010
0.006 0.006 0.002 0.006 0.245 0.217 0.201
16 11.193 0.357 0.242 1.974 1.981 1.975 1.974 1.970 0.005
0.004 0.008 0.008 0.006 0.197 0.238 0.253
17 11.162 0.367 0.223 1.977 1.976 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.230 0.200
18 11.220 0.381 0.262 1.972 1.981 1.975 1.973 1.963 0.006
0.004 0.009 0.009 0.005 0.180 0.239 0.261
19 11.203 0.373 0.218 1.974 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.232 0.234
20 11.154 0.182 0.344 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.225 0.240
21 11.201 0.371 0.220 1.973 1.981 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.235
22 11.155 0.183 0.343 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.225 0.240
23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.227 0.230
24 11.133 0.451 0.196 1.976 1.985 1.972 1.980 1.970 0.010
0.004 0.003 0.006 0.011 0.208 0.136 0.225
37 11.220 0.361 0.244 1.981 1.980 1.970 1.976 1.977 0.003
0.004 0.007 0.006 0.005 0.229 0.239 0.239
38 11.200 0.392 0.205 1.976 1.978 1.975 1.981 1.977 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.225
39 11.208 0.362 0.233 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.237
40 11.199 0.378 0.214 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.227
41 11.208 0.362 0.233 1.977 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.236
42 11.198 0.378 0.213 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.228 0.227
43 11.238 0.436 0.191 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.219 0.227 0.246
44 11.208 0.347 0.248 1.979 1.977 1.971 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.221
45 11.211 0.396 0.206 1.977 1.979 1.977 1.978 1.977 0.005
0.004 0.007 0.005 0.005 0.228 0.226 0.240
46 11.221 0.409 0.199 1.977 1.981 1.976 1.982 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.240 0.221
47 11.234 0.429 0.194 1.975 1.979 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.219 0.228 0.246
48 11.207 0.346 0.249 1.978 1.977 1.971 1.981 1.976 0.006
0.005 0.006 0.005 0.005 0.241 0.240 0.220
61 11.177 0.340 0.231 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.233
62 11.159 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.229 0.231
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.168 0.329 0.237 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 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
67 11.175 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 0.232 0.226
68 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
71 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 0.234 0.233 0.225
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 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 11.171 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 0.231
89 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0258
* Maximum dynamic memory allocated = 433 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
0.49427461 0.43552994 0.37894575 2 1 O
0.48488483 0.91615151 0.37984216 2 2 O
0.98356427 0.15896265 0.38257786 2 3 O
1.00428912 0.65972941 0.38431580 2 4 O
0.65727407 0.15916417 0.38319367 2 5 O
0.63244263 0.66005396 0.38431624 2 6 O
0.81761431 0.45085676 0.37770758 2 7 O
0.81753118 0.89415405 0.37937674 2 8 O
0.14171116 0.43524823 0.37883235 2 9 O
0.15249406 0.91639711 0.37996148 2 10 O
0.32116196 0.17881672 0.37998001 2 11 O
0.31748150 0.64720986 0.39554851 2 12 O
0.66126233 0.31945337 0.37520831 3 13 Zn
0.64402943 0.84102235 0.36580035 3 14 Zn
0.97343980 0.31972206 0.37561125 3 15 Zn
0.99403370 0.84314389 0.36572165 3 16 Zn
0.31794428 0.33787422 0.36742923 3 17 Zn
0.31677412 0.85603084 0.36600765 3 18 Zn
0.48439016 0.08791281 0.37004068 3 19 Zn
0.65707330 0.52302634 0.34863556 3 20 Zn
0.15851865 0.08777674 0.37002405 3 21 Zn
-0.02178417 0.52275557 0.34869832 3 22 Zn
0.81954769 0.06880623 0.37182923 3 23 Zn
0.81713440 0.61556124 0.39431143 3 24 Zn
0.64962686 0.34966592 0.32782955 2 25 O
0.65323271 0.83832524 0.32287203 2 26 O
0.98511167 0.34980365 0.32771565 2 27 O
0.98317248 0.83902833 0.32289092 2 28 O
0.31801518 0.33580708 0.32503872 2 29 O
0.31716455 0.83385680 0.32372901 2 30 O
0.48639872 0.08922058 0.32412146 2 31 O
0.49404906 0.58684488 0.32474018 2 32 O
0.14998772 0.09072097 0.32424551 2 33 O
0.14214113 0.58543230 0.32483716 2 34 O
0.81801461 0.09516350 0.32548275 2 35 O
0.81804103 0.58148535 0.32352841 2 36 O
0.81748182 0.40762422 0.30767094 3 37 Zn
0.81770612 0.93123269 0.30965024 3 38 Zn
0.15745080 0.41469869 0.30922660 3 39 Zn
0.15167287 0.92436785 0.30955471 3 40 Zn
0.47729978 0.41816300 0.30919597 3 41 Zn
0.48369207 0.92334667 0.30959489 3 42 Zn
0.65092860 0.17549894 0.31089235 3 43 Zn
0.64915906 0.68144777 0.30667427 3 44 Zn
0.31786158 0.16795099 0.30937486 3 45 Zn
0.31762522 0.66860114 0.30958239 3 46 Zn
0.98496965 0.17546325 0.31106671 3 47 Zn
0.98610270 0.68195371 0.30684584 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
0.16205028 0.58463927 0.38736298 1 133 Al
0.47449401 0.58337265 0.38732054 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 69
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.5598 D
Electric field for dipole correction = -0.000000 0.000000 0.001537 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1688 -118090.1810 -118090.1810 0.0353 -3.9957
Dipole moment in unit cell = 0.0000 -0.0000 -1.8339 D
Electric field for dipole correction = -0.000000 0.000000 0.000507 Ry/Bohr/e
siesta: 2 -118090.3738 -118090.0775 -118090.0775 0.0293 -4.2118
Dipole moment in unit cell = 0.0000 -0.0000 -4.1038 D
Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e
siesta: 3 -118090.1542 -118090.1676 -118090.1677 0.0208 -4.1452
Dipole moment in unit cell = 0.0000 -0.0000 -4.1690 D
Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 4 -118090.1516 -118090.1649 -118090.1649 0.0195 -4.1373
Dipole moment in unit cell = 0.0000 -0.0000 -4.8934 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: 5 -118090.1425 -118090.1292 -118090.1292 0.0053 -4.0517
Dipole moment in unit cell = 0.0000 -0.0000 -4.8009 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 6 -118090.1389 -118090.1290 -118090.1290 0.0027 -4.0751
Dipole moment in unit cell = 0.0000 -0.0000 -4.8389 D
Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e
siesta: 7 -118090.1386 -118090.1277 -118090.1277 0.0032 -4.0754
Dipole moment in unit cell = 0.0000 -0.0000 -4.8205 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 8 -118090.1378 -118090.1311 -118090.1311 0.0009 -4.0736
Dipole moment in unit cell = 0.0000 -0.0000 -4.8210 D
Electric field for dipole correction = -0.000000 0.000000 0.001333 Ry/Bohr/e
siesta: 9 -118090.1379 -118090.1312 -118090.1312 0.0009 -4.0729
Dipole moment in unit cell = 0.0000 -0.0000 -4.8105 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 10 -118090.1379 -118090.1344 -118090.1344 0.0004 -4.0711
Dipole moment in unit cell = 0.0000 -0.0000 -4.8166 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1348
siesta: Atomic forces (eV/Ang):
1 0.033037 -0.283293 -0.017234
2 -0.222514 0.087530 -0.057465
3 0.055511 -0.201606 -0.046270
4 0.059913 0.018656 -0.085586
5 -0.020647 -0.073131 -0.057113
6 -0.449850 -0.071407 -0.110108
7 0.009474 -0.376206 -0.093836
8 0.276198 0.081072 -0.044896
9 0.002501 -0.002333 0.069356
10 -0.072810 0.285813 0.172439
11 -0.031862 -0.147323 0.040853
12 0.396004 0.111008 -0.215576
13 -0.054139 0.311060 -0.057589
14 0.044737 -0.222903 -0.113289
15 0.146193 0.300086 -0.023388
16 -0.521545 -0.089386 -0.023598
17 -0.057783 0.198457 0.029831
18 0.523780 -0.065415 -0.143252
19 0.007801 -0.145410 -0.056267
20 0.182255 -0.035184 -0.012624
21 -0.032620 0.014067 -0.029733
22 -0.065832 0.000886 0.001418
23 -0.084559 -0.110591 0.012413
24 0.310733 0.055563 0.076364
25 0.028544 -0.043913 0.037762
26 -0.062628 0.126653 0.160746
27 -0.070944 -0.097877 0.077064
28 0.012697 0.138523 0.192100
29 0.068167 0.073704 -0.078824
30 0.032627 -0.117519 -0.008906
31 -0.064561 0.063244 0.027325
32 0.020686 0.070173 0.072749
33 0.072096 -0.110763 0.030671
34 -0.092798 0.115184 -0.022824
35 -0.035104 0.019166 -0.046805
36 -0.054652 0.094176 -0.012745
37 0.020736 -0.038957 -0.077856
38 0.001481 -0.127895 0.065513
39 -0.059344 0.094901 -0.082775
40 -0.024591 -0.029396 0.009395
41 -0.008510 0.174538 -0.060128
42 0.058648 -0.104421 0.037875
43 -0.010610 -0.207679 0.046609
44 0.177609 -0.163302 0.056452
45 0.081534 0.062709 0.048950
46 -0.059160 0.087903 0.070260
47 -0.068055 -0.174835 0.017348
48 -0.053133 -0.332614 0.097645
49 -0.012494 0.022784 0.103174
50 0.000225 -0.028369 0.390558
51 -0.017361 0.058663 0.549406
52 0.010169 -0.049979 0.349372
53 0.024954 0.081108 0.554637
54 -0.008462 -0.073735 0.347953
55 0.038308 0.326325 0.987093
56 0.080608 -0.095540 0.101058
57 -0.037528 0.312921 0.941728
58 -0.089542 -0.097710 0.051626
59 0.000797 0.163086 0.634565
60 0.008829 -0.168618 0.976548
61 -0.008285 0.078335 0.068621
62 0.001133 0.066291 -0.159384
63 0.018630 0.062729 0.082029
64 -0.097147 0.023894 -0.152065
65 -0.000823 0.063652 0.078230
66 0.103539 0.010367 -0.112477
67 -0.009650 -0.252874 -0.268342
68 0.000413 0.125607 -0.097766
69 0.124691 -0.302966 -0.318239
70 0.003836 0.265028 -0.190869
71 -0.111952 -0.302836 -0.327607
72 -0.001201 0.279280 -0.195882
73 0.000659 0.008118 -0.040391
74 -0.001811 -0.010312 0.158417
75 0.007839 0.007678 -0.033248
76 0.027318 0.002226 0.101792
77 -0.003756 0.006855 -0.039164
78 -0.020505 0.000212 0.090817
79 0.002677 0.056853 0.078547
80 0.000099 -0.045302 0.048233
81 -0.014236 0.072482 0.095380
82 -0.005825 -0.055016 0.068489
83 0.013744 0.072410 0.104556
84 0.007311 -0.058541 0.076679
85 0.001955 -0.014122 0.088434
86 0.020838 0.084484 0.009700
87 -0.002716 -0.001449 0.094421
88 -0.004349 0.080367 0.041858
89 -0.001345 -0.016661 0.094349
90 -0.019451 0.083791 0.013630
91 0.008938 -0.037968 -0.155091
92 0.006526 0.009240 -0.119825
93 0.001630 -0.055041 -0.182763
94 0.001579 0.011917 -0.122258
95 -0.011455 -0.040795 -0.165142
96 -0.008607 0.013961 -0.116707
97 0.000395 0.033215 0.155469
98 0.001231 0.009938 0.179793
99 -0.001111 0.036006 0.158524
100 -0.004091 0.010636 0.186590
101 0.001300 0.034987 0.158737
102 0.004521 0.010039 0.187405
103 0.001920 -0.009778 0.043825
104 0.001981 -0.028756 0.019445
105 0.000927 -0.011688 0.036351
106 0.000929 -0.027793 0.015429
107 -0.002468 -0.010695 0.037265
108 -0.001740 -0.027097 0.018721
109 -0.001305 -0.169240 -0.164504
110 -0.002700 -0.166341 -0.183199
111 0.001075 -0.168333 -0.164692
112 0.002548 -0.165776 -0.182625
113 -0.000840 -0.167219 -0.165506
114 -0.000774 -0.164946 -0.187312
115 0.001849 0.054085 -0.208538
116 0.000115 0.083190 -0.205294
117 -0.002535 0.053810 -0.207573
118 -0.001856 0.081440 -0.206364
119 0.000375 0.052175 -0.207514
120 -0.000138 0.081029 -0.202527
121 0.000277 0.071038 -0.344122
122 0.000607 0.061690 -0.337536
123 -0.000022 0.072529 -0.338027
124 0.000237 0.062217 -0.333898
125 -0.000360 0.070484 -0.352073
126 -0.000581 0.060349 -0.348906
127 -0.000028 -0.029155 -0.204690
128 0.000176 -0.030955 -0.206549
129 0.000034 -0.029816 -0.209556
130 -0.000046 -0.031344 -0.208784
131 0.000009 -0.028033 -0.196393
132 -0.000197 -0.029347 -0.194943
133 -0.410607 -0.109763 -0.324840
134 0.066940 0.538782 -0.107218
----------------------------------------
Tot 0.029502 0.026106 -0.338501
----------------------------------------
Max 0.987093
Res 0.164875 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.538782 constrained
Stress-tensor-Voigt (kbar): -16.93 -15.13 -6.44 0.02 -0.36 -0.01
(Free)E + p*V (eV/cell) -118047.6654
Target enthalpy (eV/cell) -118090.1348
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 1.976 0.473 0.035 0.195 0.248 0.143 0.103 0.064 0.141
0.157 0.101 0.066 0.119 0.130
134 1.977 0.477 0.035 0.192 0.248 0.143 0.102 0.064 0.145
0.158 0.102 0.066 0.117 0.129
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.773 1.808 -0.017 1.738 1.789 1.703 -0.098 -0.091 -0.086
0.005 0.006 0.003 0.005 0.009
2 6.786 1.859 -0.035 1.677 1.881 1.669 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.780 1.847 -0.030 1.597 1.916 1.714 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.757 1.812 -0.018 1.775 1.746 1.673 -0.093 -0.086 -0.078
0.008 0.006 0.004 0.004 0.005
5 6.780 1.849 -0.031 1.598 1.910 1.717 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.758 1.812 -0.019 1.776 1.748 1.671 -0.093 -0.086 -0.076
0.009 0.006 0.004 0.004 0.005
7 6.781 1.888 -0.054 1.705 1.812 1.724 -0.104 -0.115 -0.108
0.007 0.006 0.005 0.006 0.009
8 6.791 1.864 -0.039 1.676 1.900 1.669 -0.090 -0.143 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.765 1.806 -0.016 1.728 1.792 1.699 -0.094 -0.092 -0.086
0.005 0.006 0.003 0.005 0.009
10 6.792 1.859 -0.036 1.681 1.881 1.670 -0.087 -0.139 -0.069
0.007 0.007 0.005 0.007 0.006
11 6.793 1.850 -0.034 1.640 1.914 1.697 -0.072 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.767 1.759 0.008 1.755 1.740 1.697 -0.072 -0.067 -0.075
0.006 0.005 0.003 0.002 0.004
25 6.793 1.884 -0.052 1.744 1.741 1.759 -0.109 -0.109 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.810 1.860 -0.044 1.729 1.763 1.775 -0.094 -0.108 -0.106
0.006 0.007 0.005 0.008 0.007
27 6.796 1.884 -0.053 1.747 1.745 1.755 -0.110 -0.109 -0.100
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.729 1.763 1.776 -0.094 -0.108 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.817 1.862 -0.045 1.773 1.750 1.751 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.799 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.104 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.789 1.860 -0.040 1.728 1.767 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.779 1.879 -0.048 1.759 1.769 1.699 -0.102 -0.108 -0.100
0.007 0.005 0.006 0.005 0.007
33 6.791 1.860 -0.040 1.731 1.768 1.738 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.774 1.879 -0.047 1.759 1.768 1.694 -0.102 -0.107 -0.098
0.007 0.005 0.005 0.005 0.007
35 6.781 1.863 -0.040 1.719 1.762 1.736 -0.092 -0.107 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.814 1.890 -0.059 1.794 1.791 1.708 -0.119 -0.114 -0.112
0.008 0.006 0.007 0.005 0.009
49 6.832 1.856 -0.045 1.782 1.740 1.779 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.766 1.759 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.773 1.746 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.822 1.855 -0.043 1.774 1.745 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.768 1.758 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.834 1.857 -0.045 1.778 1.753 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.834 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.754 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.041 1.765 1.747 1.760 -0.103 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
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 -0.044 1.770 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 1.769 -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 -0.042 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 -0.041 1.765 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 11.231 0.427 0.226 1.977 1.978 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.005 0.245 0.220 0.202
14 11.190 0.354 0.242 1.972 1.981 1.975 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.253
15 11.231 0.431 0.224 1.976 1.979 1.973 1.991 1.962 0.010
0.006 0.006 0.002 0.006 0.245 0.218 0.202
16 11.192 0.359 0.241 1.973 1.981 1.976 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.199 0.237 0.251
17 11.156 0.359 0.226 1.977 1.976 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.201
18 11.208 0.368 0.266 1.972 1.981 1.975 1.973 1.962 0.006
0.004 0.009 0.009 0.005 0.181 0.239 0.258
19 11.200 0.372 0.219 1.974 1.982 1.975 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.233
20 11.151 0.174 0.348 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.226 0.240
21 11.198 0.371 0.220 1.973 1.982 1.975 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.230 0.234
22 11.151 0.178 0.344 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.226 0.239
23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.972 0.007
0.005 0.007 0.004 0.007 0.231 0.227 0.229
24 11.124 0.440 0.200 1.976 1.985 1.972 1.980 1.969 0.010
0.003 0.003 0.006 0.011 0.208 0.137 0.224
37 11.220 0.358 0.245 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.230 0.240 0.238
38 11.196 0.385 0.209 1.976 1.978 1.976 1.981 1.977 0.006
0.005 0.007 0.004 0.006 0.235 0.225 0.225
39 11.212 0.369 0.230 1.978 1.980 1.974 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
40 11.201 0.381 0.213 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.228
41 11.212 0.370 0.229 1.977 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
42 11.201 0.382 0.212 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.228
43 11.235 0.433 0.192 1.975 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.218 0.227 0.246
44 11.206 0.344 0.251 1.979 1.976 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.005 0.242 0.239 0.220
45 11.211 0.397 0.205 1.977 1.979 1.977 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.227 0.226 0.240
46 11.228 0.418 0.196 1.978 1.980 1.976 1.981 1.976 0.006
0.006 0.008 0.005 0.006 0.231 0.240 0.221
47 11.233 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.218 0.227 0.246
48 11.207 0.348 0.248 1.979 1.976 1.971 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.239 0.220
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.157 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.169 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.169 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
67 11.175 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 0.232 0.226
68 11.175 0.346 0.228 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
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
71 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 0.234 0.233 0.225
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.231 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 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 435 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
0.49493381 0.43537392 0.37894262 2 1 O
0.48479298 0.91636992 0.37986664 2 2 O
0.98362876 0.15889612 0.38262244 2 3 O
1.00459173 0.65976336 0.38435509 2 4 O
0.65747759 0.15912808 0.38321991 2 5 O
0.63184062 0.65991432 0.38434769 2 6 O
0.81764130 0.45018572 0.37768473 2 7 O
0.81781159 0.89399854 0.37935613 2 8 O
0.14149362 0.43523570 0.37881403 2 9 O
0.15238193 0.91675250 0.38003115 2 10 O
0.32121456 0.17889026 0.38000064 2 11 O
0.31766475 0.64676932 0.39584817 2 12 O
0.66146899 0.31960809 0.37529828 3 13 Zn
0.64408767 0.84129570 0.36569793 3 14 Zn
0.97334952 0.31987703 0.37569197 3 15 Zn
0.99363322 0.84316527 0.36565841 3 16 Zn
0.31793171 0.33808157 0.36742746 3 17 Zn
0.31714810 0.85610778 0.36596079 3 18 Zn
0.48450171 0.08796290 0.36995284 3 19 Zn
0.65627699 0.52310862 0.34865372 3 20 Zn
0.15840964 0.08794248 0.36998439 3 21 Zn
-0.02112334 0.52280769 0.34870708 3 22 Zn
0.81951952 0.06856349 0.37185289 3 23 Zn
0.81741100 0.61537728 0.39425166 3 24 Zn
0.64962656 0.34983915 0.32779265 2 25 O
0.65304450 0.83846465 0.32291724 2 26 O
0.98532300 0.34995100 0.32768424 2 27 O
0.98320613 0.83923299 0.32293142 2 28 O
0.31809810 0.33558707 0.32502878 2 29 O
0.31733112 0.83388036 0.32368550 2 30 O
0.48641497 0.08936282 0.32412947 2 31 O
0.49388735 0.58677854 0.32452746 2 32 O
0.14990938 0.09055274 0.32424801 2 33 O
0.14210454 0.58553357 0.32461341 2 34 O
0.81811197 0.09543869 0.32553858 2 35 O
0.81802683 0.58166539 0.32365677 2 36 O
0.81753236 0.40775570 0.30766677 3 37 Zn
0.81770923 0.93126344 0.30962730 3 38 Zn
0.15752362 0.41467574 0.30917922 3 39 Zn
0.15164206 0.92457602 0.30952470 3 40 Zn
0.47723733 0.41785761 0.30915222 3 41 Zn
0.48379831 0.92319486 0.30956784 3 42 Zn
0.65102831 0.17589320 0.31091655 3 43 Zn
0.64983778 0.68110099 0.30671628 3 44 Zn
0.31789518 0.16783780 0.30939080 3 45 Zn
0.31755795 0.66876604 0.30967299 3 46 Zn
0.98491708 0.17579185 0.31106005 3 47 Zn
0.98626209 0.68164866 0.30686010 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
0.16184480 0.58435168 0.38752483 1 133 Al
0.47440817 0.58343983 0.38747849 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 70
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5699 D
Electric field for dipole correction = -0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1479 -118090.1183 -118090.1183 0.0172 -4.0951
Dipole moment in unit cell = 0.0000 -0.0000 -5.6962 D
Electric field for dipole correction = -0.000000 0.000000 0.001574 Ry/Bohr/e
siesta: 2 -118090.1544 -118090.1312 -118090.1312 0.0093 -3.9819
Dipole moment in unit cell = 0.0000 -0.0000 -4.9426 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 3 -118090.1433 -118090.1249 -118090.1249 0.0111 -4.0558
Dipole moment in unit cell = 0.0000 -0.0000 -4.9057 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 4 -118090.1433 -118090.1304 -118090.1304 0.0076 -4.0607
Dipole moment in unit cell = 0.0000 -0.0000 -4.7859 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 5 -118090.1441 -118090.1394 -118090.1394 0.0023 -4.0750
Dipole moment in unit cell = 0.0000 -0.0000 -4.7861 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 6 -118090.1439 -118090.1427 -118090.1427 0.0007 -4.0706
Dipole moment in unit cell = 0.0000 -0.0000 -4.7915 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 7 -118090.1438 -118090.1428 -118090.1428 0.0008 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -4.7976 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 8 -118090.1438 -118090.1434 -118090.1434 0.0002 -4.0697
Dipole moment in unit cell = 0.0000 -0.0000 -4.7972 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1435
siesta: Atomic forces (eV/Ang):
1 -0.053118 -0.173207 -0.003609
2 -0.154255 0.064372 -0.061844
3 0.033591 -0.156953 -0.060950
4 0.020196 0.020495 -0.091923
5 -0.037953 -0.060463 -0.066356
6 -0.284156 -0.042269 -0.109572
7 0.023630 -0.275552 -0.063232
8 0.174515 0.078902 -0.022105
9 0.028350 0.009705 0.065856
10 -0.034860 0.189004 0.090111
11 -0.026895 -0.125064 0.019976
12 0.252208 0.069404 -0.214616
13 -0.065168 0.218955 -0.028213
14 0.026789 -0.194211 -0.025424
15 0.140833 0.195848 -0.029922
16 -0.334988 -0.049816 0.023335
17 -0.034230 0.125378 0.032783
18 0.348876 -0.021728 -0.108555
19 -0.002818 -0.119998 -0.013258
20 0.113516 -0.058310 -0.015207
21 -0.015819 -0.005873 -0.011156
22 -0.024256 -0.022940 -0.021346
23 -0.056729 -0.041001 0.006843
24 0.195632 0.063666 0.041120
25 0.036028 -0.040826 0.043612
26 -0.030437 0.074087 0.117737
27 -0.085840 -0.086865 0.083042
28 0.009186 0.069850 0.140851
29 0.039122 0.099610 -0.066326
30 0.006063 -0.085489 0.021271
31 -0.043577 0.034831 0.015314
32 0.042935 0.060277 0.097485
33 0.066320 -0.069247 0.022989
34 -0.082540 0.076482 0.021201
35 -0.047375 -0.013900 -0.069287
36 -0.045416 0.077216 -0.011484
37 0.017915 -0.018394 -0.055656
38 0.000666 -0.103133 0.089522
39 -0.045281 0.076329 -0.065885
40 -0.017125 -0.056011 0.020515
41 -0.006404 0.161410 -0.055451
42 0.046992 -0.066467 0.040384
43 -0.025328 -0.195683 0.044722
44 0.122001 -0.066626 0.032395
45 0.061419 0.043020 0.035545
46 -0.030556 0.075548 -0.008710
47 -0.048008 -0.159970 0.024177
48 -0.086722 -0.212161 0.078020
49 -0.010565 0.026579 0.106162
50 -0.000750 -0.027788 0.394801
51 -0.018908 0.052828 0.531879
52 0.007532 -0.047742 0.342867
53 0.025982 0.072451 0.533674
54 -0.004941 -0.069436 0.343187
55 0.040504 0.327151 0.990106
56 0.092040 -0.089652 0.117114
57 -0.038146 0.314578 0.943370
58 -0.098535 -0.093415 0.056961
59 -0.000417 0.161482 0.637643
60 0.005434 -0.163826 0.974128
61 -0.010338 0.082013 0.066966
62 -0.000070 0.070229 -0.166440
63 0.019115 0.064465 0.082578
64 -0.105304 0.030486 -0.139819
65 0.000861 0.065053 0.076700
66 0.114485 0.017187 -0.107970
67 -0.007774 -0.252594 -0.271243
68 0.000561 0.112514 -0.095907
69 0.126481 -0.302816 -0.321895
70 0.006566 0.260798 -0.192199
71 -0.115681 -0.303474 -0.329554
72 -0.004699 0.273000 -0.197761
73 0.001030 0.007625 -0.038745
74 -0.001295 -0.010873 0.158647
75 0.008119 0.007505 -0.032601
76 0.028697 0.001395 0.099651
77 -0.004356 0.006901 -0.038069
78 -0.022174 -0.000850 0.089160
79 0.002249 0.056207 0.078687
80 -0.000052 -0.043096 0.046821
81 -0.014642 0.072075 0.097071
82 -0.006526 -0.054371 0.070303
83 0.014645 0.072208 0.105247
84 0.008135 -0.057681 0.077862
85 0.002257 -0.013950 0.087648
86 0.021455 0.083436 0.009547
87 -0.002520 -0.000919 0.094202
88 -0.004197 0.080097 0.044210
89 -0.001839 -0.016262 0.094118
90 -0.020252 0.082864 0.013957
91 0.009492 -0.036972 -0.155259
92 0.007636 0.008760 -0.120278
93 0.001324 -0.054549 -0.183411
94 0.001383 0.011588 -0.123285
95 -0.011702 -0.039805 -0.164892
96 -0.009522 0.013572 -0.117049
97 0.000345 0.033086 0.155652
98 0.001193 0.010017 0.179385
99 -0.001201 0.035960 0.158996
100 -0.004218 0.010890 0.186596
101 0.001427 0.034909 0.159072
102 0.004690 0.010266 0.187312
103 0.001963 -0.009950 0.043938
104 0.002031 -0.028661 0.019826
105 0.001004 -0.011934 0.036206
106 0.001062 -0.027686 0.015442
107 -0.002588 -0.010952 0.037199
108 -0.001957 -0.026983 0.018837
109 -0.001390 -0.169261 -0.164696
110 -0.002827 -0.166281 -0.183092
111 0.001206 -0.168328 -0.164921
112 0.002707 -0.165692 -0.182530
113 -0.000891 -0.167116 -0.165769
114 -0.000808 -0.164820 -0.187310
115 0.001933 0.054262 -0.208710
116 0.000226 0.082937 -0.205494
117 -0.002652 0.053967 -0.207670
118 -0.002000 0.081187 -0.206520
119 0.000408 0.052313 -0.207538
120 -0.000096 0.080732 -0.202489
121 0.000305 0.071056 -0.343582
122 0.000642 0.061853 -0.337085
123 -0.000022 0.072546 -0.337452
124 0.000258 0.062402 -0.333405
125 -0.000378 0.070501 -0.351533
126 -0.000616 0.060525 -0.348437
127 -0.000025 -0.029250 -0.205301
128 0.000180 -0.031027 -0.207167
129 0.000035 -0.029901 -0.210165
130 -0.000045 -0.031407 -0.209400
131 0.000005 -0.028125 -0.197004
132 -0.000202 -0.029417 -0.195561
133 -0.289309 -0.049982 -0.259629
134 0.078856 0.388077 -0.099169
----------------------------------------
Tot -0.093042 0.097919 -0.225558
----------------------------------------
Max 0.990106
Res 0.151883 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.388077 constrained
Stress-tensor-Voigt (kbar): -16.85 -15.02 -6.51 0.04 -0.30 0.02
(Free)E + p*V (eV/cell) -118047.8135
Target enthalpy (eV/cell) -118090.1435
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 1.975 0.473 0.035 0.195 0.247 0.143 0.103 0.064 0.141
0.157 0.101 0.066 0.119 0.130
134 1.976 0.476 0.035 0.193 0.247 0.143 0.102 0.064 0.144
0.158 0.101 0.066 0.117 0.129
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.772 1.808 -0.017 1.736 1.789 1.703 -0.097 -0.092 -0.086
0.005 0.006 0.003 0.005 0.009
2 6.785 1.860 -0.035 1.676 1.880 1.669 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.030 1.597 1.916 1.715 -0.060 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.757 1.812 -0.019 1.775 1.745 1.673 -0.092 -0.085 -0.078
0.008 0.006 0.004 0.004 0.005
5 6.780 1.849 -0.031 1.598 1.910 1.718 -0.060 -0.144 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.759 1.812 -0.019 1.776 1.747 1.672 -0.093 -0.086 -0.077
0.009 0.006 0.004 0.004 0.005
7 6.781 1.888 -0.053 1.703 1.814 1.724 -0.104 -0.115 -0.108
0.006 0.006 0.005 0.006 0.009
8 6.792 1.864 -0.040 1.676 1.900 1.669 -0.090 -0.143 -0.073
0.007 0.006 0.004 0.006 0.005
9 6.766 1.807 -0.016 1.729 1.791 1.700 -0.094 -0.092 -0.086
0.005 0.006 0.003 0.005 0.009
10 6.790 1.860 -0.036 1.679 1.879 1.670 -0.087 -0.138 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.792 1.851 -0.034 1.640 1.914 1.697 -0.072 -0.145 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.765 1.758 0.009 1.754 1.739 1.696 -0.071 -0.067 -0.074
0.006 0.005 0.003 0.002 0.004
25 6.793 1.884 -0.052 1.744 1.743 1.759 -0.109 -0.109 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.810 1.860 -0.044 1.730 1.762 1.775 -0.094 -0.108 -0.106
0.006 0.007 0.005 0.008 0.007
27 6.796 1.884 -0.053 1.747 1.746 1.755 -0.110 -0.110 -0.099
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.730 1.763 1.776 -0.094 -0.108 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.817 1.862 -0.045 1.773 1.750 1.752 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.800 1.861 -0.043 1.733 1.748 1.775 -0.098 -0.104 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.789 1.860 -0.040 1.729 1.767 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.781 1.879 -0.048 1.760 1.772 1.698 -0.102 -0.108 -0.100
0.007 0.005 0.006 0.005 0.007
33 6.791 1.860 -0.040 1.731 1.768 1.739 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.777 1.878 -0.047 1.759 1.771 1.694 -0.102 -0.108 -0.098
0.007 0.005 0.005 0.005 0.007
35 6.780 1.863 -0.040 1.718 1.762 1.736 -0.092 -0.106 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.814 1.890 -0.059 1.795 1.791 1.707 -0.119 -0.114 -0.112
0.008 0.006 0.007 0.005 0.009
49 6.832 1.856 -0.045 1.782 1.739 1.779 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.766 1.759 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.774 1.746 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.822 1.855 -0.043 1.774 1.745 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.823 1.855 -0.042 1.768 1.758 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
56 6.834 1.857 -0.045 1.778 1.753 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.834 1.857 -0.045 1.778 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.041 1.765 1.748 1.759 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
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 -0.044 1.770 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 1.762 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 -0.042 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 -0.041 1.765 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 11.230 0.426 0.226 1.977 1.978 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.245 0.219 0.202
14 11.191 0.355 0.242 1.973 1.981 1.975 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.253
15 11.231 0.431 0.224 1.976 1.979 1.973 1.991 1.962 0.010
0.006 0.006 0.002 0.006 0.245 0.218 0.202
16 11.192 0.359 0.241 1.973 1.981 1.976 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.198 0.238 0.252
17 11.158 0.360 0.226 1.977 1.976 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.201
18 11.211 0.371 0.265 1.972 1.981 1.975 1.973 1.963 0.006
0.003 0.009 0.009 0.005 0.181 0.239 0.259
19 11.201 0.372 0.219 1.974 1.982 1.975 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.233 0.231 0.233
20 11.152 0.176 0.347 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.226 0.240
21 11.199 0.371 0.220 1.973 1.982 1.975 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.231 0.234
22 11.152 0.180 0.344 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.238 0.226 0.239
23 11.195 0.381 0.213 1.973 1.982 1.974 1.984 1.972 0.007
0.005 0.007 0.004 0.007 0.230 0.227 0.229
24 11.126 0.443 0.199 1.976 1.985 1.972 1.980 1.969 0.010
0.003 0.003 0.006 0.011 0.208 0.137 0.224
37 11.220 0.359 0.245 1.981 1.980 1.970 1.976 1.977 0.003
0.004 0.006 0.006 0.005 0.230 0.240 0.239
38 11.196 0.387 0.208 1.976 1.978 1.976 1.981 1.977 0.006
0.005 0.007 0.004 0.006 0.235 0.225 0.225
39 11.211 0.367 0.231 1.978 1.980 1.974 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
40 11.201 0.380 0.213 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.228
41 11.211 0.368 0.230 1.977 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
42 11.200 0.381 0.212 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.228
43 11.236 0.434 0.192 1.975 1.980 1.977 1.980 1.978 0.005
0.005 0.008 0.006 0.006 0.218 0.227 0.246
44 11.206 0.345 0.250 1.979 1.976 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.005 0.242 0.239 0.220
45 11.211 0.397 0.205 1.977 1.979 1.977 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.227 0.226 0.240
46 11.226 0.416 0.196 1.978 1.980 1.976 1.981 1.975 0.006
0.006 0.007 0.005 0.006 0.231 0.240 0.221
47 11.233 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.219 0.227 0.246
48 11.207 0.347 0.248 1.979 1.976 1.971 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.239 0.220
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.157 0.318 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.169 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
66 11.169 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
67 11.175 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.175 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
71 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 0.234 0.233 0.225
72 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.230 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 0.232 0.232
88 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 0.231
89 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 0.230 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 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0197
* Maximum dynamic memory allocated = 436 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
0.49285004 0.43505335 0.37894758 2 1 O
0.48427419 0.91604665 0.37973662 2 2 O
0.98361904 0.15839923 0.38243792 2 3 O
1.00385829 0.65975858 0.38415383 2 4 O
0.65672635 0.15896551 0.38308048 2 5 O
0.63207852 0.66011619 0.38415021 2 6 O
0.81768516 0.45084182 0.37768384 2 7 O
0.81791179 0.89476941 0.37939063 2 8 O
0.14223544 0.43531234 0.37893110 2 9 O
0.15251668 0.91659171 0.37993008 2 10 O
0.32093489 0.17814534 0.37996393 2 11 O
0.31842177 0.64828505 0.39480489 2 12 O
0.66057288 0.32013054 0.37502165 3 13 Zn
0.64406117 0.83970001 0.36595468 3 14 Zn
0.97430341 0.32029864 0.37543912 3 15 Zn
0.99306091 0.84289035 0.36585639 3 16 Zn
0.31779503 0.33805323 0.36746548 3 17 Zn
0.31786302 0.85580141 0.36598030 3 18 Zn
0.48417998 0.08730459 0.37018169 3 19 Zn
0.65904120 0.52262897 0.34858828 3 20 Zn
0.15863108 0.08745995 0.37008248 3 21 Zn
-0.02306715 0.52256450 0.34866136 3 22 Zn
0.81931326 0.06905517 0.37179455 3 23 Zn
0.81762741 0.61616058 0.39445805 3 24 Zn
0.64980772 0.34918446 0.32793851 2 25 O
0.65341119 0.83840136 0.32291154 2 26 O
0.98431054 0.34916810 0.32785478 2 27 O
0.98315933 0.83897137 0.32296209 2 28 O
0.31806523 0.33662558 0.32498916 2 29 O
0.31690211 0.83344482 0.32382700 2 30 O
0.48615203 0.08912152 0.32412286 2 31 O
0.49454821 0.58722279 0.32521262 2 32 O
0.15045737 0.09071650 0.32426436 2 33 O
0.14179231 0.58558582 0.32525188 2 34 O
0.81760634 0.09461953 0.32531460 2 35 O
0.81783865 0.58150360 0.32329118 2 36 O
0.81748267 0.40731338 0.30762202 3 37 Zn
0.81770399 0.93073157 0.30978103 3 38 Zn
0.15709616 0.41506991 0.30924331 3 39 Zn
0.15164132 0.92375914 0.30962821 3 40 Zn
0.47737750 0.41939948 0.30921683 3 41 Zn
0.48374054 0.92332538 0.30968326 3 42 Zn
0.65062657 0.17395767 0.31089501 3 43 Zn
0.64857669 0.68176851 0.30663318 3 44 Zn
0.31810995 0.16833643 0.30938276 3 45 Zn
0.31759053 0.66863879 0.30941433 3 46 Zn
0.98482176 0.17419221 0.31110286 3 47 Zn
0.98538847 0.68157024 0.30689962 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
0.16096335 0.58492812 0.38681610 1 133 Al
0.47503959 0.58493681 0.38694269 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 71
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.5129 D
Electric field for dipole correction = -0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2174 -118090.2495 -118090.2495 0.0355 -3.9865
Dipole moment in unit cell = 0.0000 -0.0000 -2.2519 D
Electric field for dipole correction = -0.000000 0.000000 0.000622 Ry/Bohr/e
siesta: 2 -118090.3760 -118090.1689 -118090.1689 0.0251 -4.2065
Dipole moment in unit cell = 0.0000 -0.0000 -4.2943 D
Electric field for dipole correction = -0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 3 -118090.2146 -118090.2355 -118090.2355 0.0213 -4.1244
Dipole moment in unit cell = 0.0000 -0.0000 -4.3773 D
Electric field for dipole correction = -0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 4 -118090.2119 -118090.2336 -118090.2336 0.0204 -4.1143
Dipole moment in unit cell = 0.0000 -0.0000 -4.8962 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: 5 -118090.2059 -118090.1977 -118090.1977 0.0038 -4.0506
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: 6 -118090.2033 -118090.1975 -118090.1975 0.0018 -4.0634
Dipole moment in unit cell = 0.0000 -0.0000 -4.9006 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 7 -118090.2030 -118090.1967 -118090.1967 0.0017 -4.0598
Dipole moment in unit cell = 0.0000 -0.0000 -4.8825 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 8 -118090.2027 -118090.1984 -118090.1984 0.0007 -4.0594
Dipole moment in unit cell = 0.0000 -0.0000 -4.8806 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 9 -118090.2027 -118090.1985 -118090.1985 0.0007 -4.0593
Dipole moment in unit cell = 0.0000 -0.0000 -4.8758 D
Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e
siesta: 10 -118090.2026 -118090.2005 -118090.2005 0.0003 -4.0581
Dipole moment in unit cell = 0.0000 -0.0000 -4.8756 D
Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2010
siesta: Atomic forces (eV/Ang):
1 0.162930 0.029062 0.052186
2 0.092788 0.054082 0.009067
3 0.021234 0.048591 -0.054031
4 -0.036097 0.098223 -0.071875
5 0.015140 0.088374 -0.094907
6 -0.040691 0.029697 -0.066008
7 0.007862 -0.253107 -0.060269
8 0.038402 0.005228 -0.023830
9 -0.090378 -0.095930 0.050795
10 -0.041261 0.124517 0.084064
11 -0.008764 0.014596 0.017199
12 -0.157518 0.106323 -0.219118
13 -0.060544 0.004207 -0.062724
14 0.057878 -0.100500 -0.128685
15 0.096437 -0.045951 0.034641
16 -0.202603 -0.055270 -0.079930
17 -0.016504 0.065693 0.042770
18 0.062309 -0.093404 -0.104536
19 0.014499 0.004273 -0.105739
20 0.172861 -0.004781 0.011119
21 -0.051621 0.048322 -0.073392
22 -0.139729 -0.006911 -0.021571
23 -0.085760 -0.112501 0.027970
24 0.102298 -0.072494 0.020699
25 0.000384 -0.006111 -0.040075
26 -0.102205 0.096349 0.205093
27 0.023893 -0.046895 0.025253
28 0.004100 0.073145 0.181630
29 0.063877 0.031521 -0.084885
30 0.087559 -0.131430 -0.091389
31 -0.102464 0.031588 0.042186
32 -0.022705 0.105786 0.033219
33 0.059791 -0.145073 -0.008760
34 -0.063698 0.122895 -0.040413
35 0.008431 0.021792 0.008514
36 -0.036892 0.096450 -0.004390
37 -0.012649 -0.139723 -0.065432
38 0.023605 -0.079172 -0.034407
39 -0.114038 0.081379 -0.031827
40 -0.009807 0.007940 -0.002141
41 0.012326 0.128143 -0.007649
42 0.016132 -0.119152 0.003753
43 0.025411 -0.220278 0.008250
44 0.170455 -0.213237 0.090837
45 0.035959 0.109890 0.058323
46 -0.057110 0.082953 0.213761
47 -0.024506 -0.226160 0.002629
48 0.029749 -0.234699 0.084785
49 -0.011119 0.028862 0.083692
50 -0.002073 -0.039200 0.411573
51 -0.023904 0.079581 0.568988
52 0.014467 -0.063247 0.364421
53 0.027453 0.108771 0.570409
54 -0.010379 -0.087528 0.375272
55 0.033436 0.322258 0.974859
56 0.065661 -0.103114 0.100178
57 -0.037933 0.312915 0.935546
58 -0.078598 -0.106633 0.083117
59 0.004357 0.171740 0.622527
60 0.011558 -0.183283 0.982379
61 -0.007254 0.072900 0.077399
62 0.004518 0.062150 -0.160689
63 0.016275 0.065945 0.084554
64 -0.083610 0.011804 -0.178718
65 0.000304 0.064152 0.089958
66 0.084236 0.003816 -0.130109
67 -0.007983 -0.267908 -0.260686
68 -0.002223 0.157532 -0.101562
69 0.121924 -0.318301 -0.316111
70 -0.000261 0.278043 -0.184010
71 -0.111051 -0.316752 -0.320345
72 0.006726 0.298283 -0.196776
73 0.000356 0.008593 -0.046608
74 -0.002933 -0.009853 0.162467
75 0.007109 0.006551 -0.037727
76 0.024870 0.004438 0.109107
77 -0.002787 0.006302 -0.043923
78 -0.017337 0.001748 0.098070
79 0.002628 0.061287 0.080199
80 0.000694 -0.051462 0.052040
81 -0.013202 0.076075 0.095512
82 -0.004576 -0.058759 0.065011
83 0.012612 0.075769 0.105164
84 0.005567 -0.062646 0.074949
85 0.001292 -0.017273 0.090836
86 0.019509 0.088665 0.008313
87 -0.002884 -0.004706 0.096481
88 -0.004488 0.082760 0.035447
89 -0.000517 -0.019881 0.096507
90 -0.017964 0.087433 0.010951
91 0.008355 -0.041062 -0.157019
92 0.004107 0.011809 -0.118623
93 0.001765 -0.057047 -0.183702
94 0.002124 0.014159 -0.119788
95 -0.011018 -0.043932 -0.166948
96 -0.006745 0.016648 -0.116052
97 0.000445 0.034074 0.154713
98 0.001268 0.009321 0.181530
99 -0.000915 0.036801 0.157333
100 -0.003802 0.009616 0.187524
101 0.001036 0.035810 0.157619
102 0.004152 0.009135 0.188402
103 0.001886 -0.009157 0.044412
104 0.001884 -0.029489 0.018338
105 0.000805 -0.010906 0.037379
106 0.000613 -0.028605 0.015070
107 -0.002260 -0.009916 0.038158
108 -0.001292 -0.027876 0.018251
109 -0.001146 -0.169118 -0.163944
110 -0.002439 -0.166285 -0.184230
111 0.000870 -0.168242 -0.164100
112 0.002232 -0.165743 -0.183623
113 -0.000800 -0.167331 -0.164790
114 -0.000730 -0.164958 -0.188026
115 0.001697 0.052983 -0.208637
116 -0.000118 0.084211 -0.205128
117 -0.002339 0.052722 -0.207708
118 -0.001581 0.082468 -0.206307
119 0.000333 0.051119 -0.207783
120 -0.000178 0.082127 -0.202880
121 0.000229 0.071492 -0.343848
122 0.000542 0.061422 -0.336917
123 -0.000022 0.072995 -0.337810
124 0.000243 0.061928 -0.333353
125 -0.000307 0.070929 -0.351823
126 -0.000491 0.060067 -0.348305
127 -0.000034 -0.029160 -0.205240
128 0.000170 -0.031076 -0.207048
129 0.000032 -0.029833 -0.210109
130 -0.000046 -0.031483 -0.209289
131 0.000016 -0.028039 -0.196945
132 -0.000192 -0.029470 -0.195443
133 0.216308 0.079754 -0.210211
134 -0.094512 -0.053289 -0.264390
----------------------------------------
Tot 0.071392 -0.294363 -0.441870
----------------------------------------
Max 0.982379
Res 0.150130 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.264390 constrained
Stress-tensor-Voigt (kbar): -17.21 -14.97 -6.39 -0.01 -0.30 0.01
(Free)E + p*V (eV/cell) -118047.6594
Target enthalpy (eV/cell) -118090.2010
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 1.980 0.475 0.035 0.193 0.251 0.141 0.103 0.063 0.144
0.158 0.103 0.066 0.118 0.131
134 1.976 0.473 0.035 0.193 0.250 0.141 0.104 0.063 0.142
0.158 0.103 0.065 0.118 0.131
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.805 -0.015 1.728 1.793 1.699 -0.094 -0.092 -0.085
0.005 0.006 0.003 0.005 0.009
2 6.789 1.858 -0.035 1.678 1.883 1.672 -0.086 -0.140 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.030 1.597 1.918 1.713 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.763 1.812 -0.019 1.777 1.747 1.679 -0.093 -0.086 -0.080
0.008 0.006 0.004 0.004 0.005
5 6.780 1.849 -0.031 1.600 1.911 1.716 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.768 1.812 -0.020 1.777 1.750 1.683 -0.094 -0.087 -0.081
0.009 0.006 0.004 0.004 0.005
7 6.781 1.888 -0.054 1.707 1.810 1.723 -0.105 -0.114 -0.108
0.007 0.006 0.005 0.006 0.009
8 6.793 1.863 -0.039 1.676 1.901 1.670 -0.090 -0.143 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.768 1.805 -0.016 1.731 1.794 1.699 -0.095 -0.092 -0.085
0.005 0.006 0.003 0.005 0.009
10 6.791 1.859 -0.036 1.680 1.881 1.671 -0.087 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.793 1.850 -0.034 1.641 1.914 1.696 -0.073 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.764 1.757 0.009 1.756 1.741 1.694 -0.072 -0.067 -0.074
0.006 0.005 0.003 0.002 0.004
25 6.790 1.884 -0.052 1.742 1.738 1.760 -0.109 -0.108 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.810 1.860 -0.044 1.730 1.763 1.774 -0.093 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.794 1.884 -0.052 1.746 1.742 1.756 -0.110 -0.109 -0.100
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.730 1.764 1.775 -0.094 -0.108 -0.106
0.006 0.007 0.005 0.008 0.007
29 6.816 1.862 -0.045 1.772 1.751 1.750 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.800 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.104 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.791 1.861 -0.040 1.728 1.769 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.776 1.881 -0.049 1.759 1.762 1.699 -0.101 -0.106 -0.100
0.007 0.005 0.006 0.005 0.007
33 6.790 1.860 -0.040 1.731 1.768 1.736 -0.095 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.769 1.880 -0.047 1.759 1.759 1.693 -0.101 -0.104 -0.098
0.007 0.005 0.005 0.005 0.007
35 6.784 1.863 -0.040 1.720 1.766 1.735 -0.093 -0.108 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.817 1.890 -0.060 1.795 1.792 1.710 -0.119 -0.115 -0.112
0.008 0.006 0.008 0.005 0.009
49 6.833 1.856 -0.045 1.782 1.740 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.765 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.773 1.745 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.821 1.855 -0.043 1.773 1.744 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.745 1.753 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.834 1.857 -0.046 1.779 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.833 1.857 -0.045 1.778 1.752 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.041 1.767 1.745 1.761 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -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 -0.042 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 11.232 0.428 0.224 1.977 1.978 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.005 0.246 0.220 0.202
14 11.191 0.356 0.239 1.972 1.981 1.976 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.252
15 11.232 0.433 0.222 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.006 0.002 0.006 0.246 0.218 0.202
16 11.191 0.358 0.242 1.973 1.981 1.976 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.198 0.238 0.252
17 11.155 0.358 0.225 1.977 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.201
18 11.204 0.362 0.268 1.972 1.981 1.974 1.973 1.963 0.006
0.004 0.009 0.009 0.005 0.182 0.239 0.258
19 11.197 0.369 0.221 1.974 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.233 0.231 0.233
20 11.151 0.169 0.352 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.227 0.240
21 11.197 0.368 0.221 1.973 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.231 0.231 0.234
22 11.150 0.169 0.351 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.227 0.240
23 11.193 0.380 0.214 1.973 1.982 1.974 1.983 1.972 0.007
0.005 0.007 0.004 0.007 0.230 0.227 0.229
24 11.124 0.442 0.199 1.976 1.985 1.972 1.979 1.969 0.010
0.003 0.003 0.006 0.011 0.207 0.136 0.224
37 11.221 0.358 0.245 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.229 0.240 0.239
38 11.194 0.381 0.211 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.235 0.226 0.226
39 11.216 0.375 0.227 1.978 1.980 1.974 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.238
40 11.202 0.382 0.212 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.228
41 11.215 0.375 0.227 1.977 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
42 11.203 0.383 0.211 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.227
43 11.232 0.430 0.194 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.217 0.227 0.246
44 11.206 0.344 0.251 1.979 1.976 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.004 0.242 0.239 0.220
45 11.210 0.398 0.205 1.977 1.979 1.977 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.227 0.225 0.239
46 11.230 0.422 0.195 1.979 1.980 1.976 1.981 1.976 0.006
0.006 0.008 0.006 0.006 0.231 0.239 0.221
47 11.231 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.218 0.227 0.246
48 11.209 0.350 0.247 1.979 1.976 1.971 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.239 0.220
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.156 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.170 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
65 11.173 0.336 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
66 11.169 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
67 11.175 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.225
68 11.175 0.346 0.228 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
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.231
71 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 0.234 0.233 0.225
72 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
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 0.227
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 437 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
0.48951601 0.43454044 0.37895552 2 1 O
0.48344412 0.91552943 0.37952858 2 2 O
0.98360349 0.15760419 0.38214269 2 3 O
1.00268480 0.65975093 0.38383182 2 4 O
0.65552437 0.15870540 0.38285739 2 5 O
0.63245917 0.66043920 0.38383425 2 6 O
0.81775532 0.45189158 0.37768240 2 7 O
0.81807212 0.89600280 0.37944583 2 8 O
0.14342235 0.43543496 0.37911842 2 9 O
0.15273230 0.91633445 0.37976838 2 10 O
0.32048742 0.17695346 0.37990519 2 11 O
0.31963301 0.65071022 0.39313564 2 12 O
0.65913910 0.32096647 0.37457904 3 13 Zn
0.64401876 0.83714689 0.36636548 3 14 Zn
0.97582963 0.32097322 0.37503456 3 15 Zn
0.99214521 0.84245047 0.36617316 3 16 Zn
0.31757633 0.33800787 0.36752632 3 17 Zn
0.31900689 0.85531123 0.36601150 3 18 Zn
0.48366521 0.08625131 0.37054784 3 19 Zn
0.66346394 0.52186152 0.34848356 3 20 Zn
0.15898539 0.08668790 0.37023942 3 21 Zn
-0.02617724 0.52217541 0.34858820 3 22 Zn
0.81898324 0.06984187 0.37170121 3 23 Zn
0.81797366 0.61741385 0.39478827 3 24 Zn
0.65009757 0.34813695 0.32817188 2 25 O
0.65399790 0.83830009 0.32290242 2 26 O
0.98269061 0.34791547 0.32812763 2 27 O
0.98308445 0.83855279 0.32301116 2 28 O
0.31801264 0.33828721 0.32492576 2 29 O
0.31621570 0.83274797 0.32405339 2 30 O
0.48573131 0.08873544 0.32411230 2 31 O
0.49560558 0.58793360 0.32630887 2 32 O
0.15133415 0.09097850 0.32429051 2 33 O
0.14129274 0.58566941 0.32627345 2 34 O
0.81679733 0.09330887 0.32495623 2 35 O
0.81753756 0.58124475 0.32270622 2 36 O
0.81740316 0.40660568 0.30755042 3 37 Zn
0.81769561 0.92988058 0.31002700 3 38 Zn
0.15641222 0.41570058 0.30934586 3 39 Zn
0.15164015 0.92245213 0.30979384 3 40 Zn
0.47760178 0.42186648 0.30932020 3 41 Zn
0.48364811 0.92353420 0.30986794 3 42 Zn
0.64998378 0.17086082 0.31086055 3 43 Zn
0.64655893 0.68283656 0.30650021 3 44 Zn
0.31845358 0.16913423 0.30936989 3 45 Zn
0.31764266 0.66843520 0.30900046 3 46 Zn
0.98466924 0.17163278 0.31117136 3 47 Zn
0.98399069 0.68144476 0.30696284 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
0.15955304 0.58585042 0.38568214 1 133 Al
0.47604987 0.58733198 0.38608541 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 72
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.7491 D
Electric field for dipole correction = -0.000000 0.000000 0.001589 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1927 -118090.2556 -118090.2556 0.0335 -3.9528
Dipole moment in unit cell = 0.0000 -0.0000 -1.7982 D
Electric field for dipole correction = -0.000000 0.000000 0.000497 Ry/Bohr/e
siesta: 2 -118090.4600 -118090.0815 -118090.0816 0.0351 -4.1946
Dipole moment in unit cell = 0.0000 -0.0000 -4.3589 D
Electric field for dipole correction = -0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 3 -118090.1734 -118090.2247 -118090.2247 0.0206 -4.1123
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: 4 -118090.1710 -118090.2236 -118090.2236 0.0201 -4.1043
Dipole moment in unit cell = 0.0000 -0.0000 -5.0767 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 5 -118090.1623 -118090.1557 -118090.1557 0.0056 -4.0268
Dipole moment in unit cell = 0.0000 -0.0000 -5.0005 D
Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 6 -118090.1586 -118090.1526 -118090.1526 0.0032 -4.0417
Dipole moment in unit cell = 0.0000 -0.0000 -5.0278 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 7 -118090.1575 -118090.1478 -118090.1478 0.0024 -4.0441
Dipole moment in unit cell = 0.0000 -0.0000 -5.0104 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 8 -118090.1570 -118090.1499 -118090.1499 0.0012 -4.0425
Dipole moment in unit cell = 0.0000 -0.0000 -5.0118 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 9 -118090.1570 -118090.1502 -118090.1502 0.0011 -4.0414
Dipole moment in unit cell = 0.0000 -0.0000 -5.0051 D
Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 10 -118090.1569 -118090.1535 -118090.1535 0.0004 -4.0398
Dipole moment in unit cell = 0.0000 -0.0000 -5.0070 D
Electric field for dipole correction = -0.000000 0.000000 0.001384 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1536
siesta: Atomic forces (eV/Ang):
1 0.387467 0.368963 0.158972
2 0.522644 0.042693 0.122334
3 0.013445 0.345934 -0.035461
4 -0.119431 0.235832 -0.034282
5 0.104563 0.294459 -0.111199
6 0.365002 0.135092 0.020949
7 -0.013779 -0.217327 -0.040736
8 -0.184409 -0.103701 -0.024936
9 -0.261319 -0.229977 0.055218
10 -0.057366 0.015145 0.071958
11 0.023670 0.224359 0.015911
12 -0.769568 0.160234 -0.242596
13 -0.119799 -0.303930 -0.109939
14 0.103462 0.394065 -0.166391
15 0.053748 -0.389150 0.018484
16 -0.037141 -0.061343 -0.176299
17 -0.004565 -0.037625 0.059755
18 -0.410529 -0.230355 -0.108496
19 0.046480 0.172398 -0.137438
20 -0.285292 0.085562 0.050234
21 -0.113447 0.116936 -0.149231
22 0.058140 0.030679 -0.037521
23 -0.143929 -0.226195 0.063546
24 -0.033421 -0.273986 -0.099047
25 -0.047602 0.069282 -0.173617
26 -0.217033 0.129634 0.340803
27 0.178922 0.030419 -0.080382
28 -0.003080 0.078625 0.242745
29 0.097596 -0.091167 -0.118973
30 0.214058 -0.211604 -0.287098
31 -0.205025 0.031041 0.089445
32 -0.099702 0.159910 -0.141192
33 0.042605 -0.259965 -0.058218
34 -0.027176 0.165318 -0.208055
35 0.119780 0.072576 0.123236
36 -0.023286 0.140032 -0.056773
37 -0.059615 -0.334383 -0.060538
38 0.063701 -0.035561 -0.162320
39 -0.237182 0.108069 0.003685
40 0.002563 0.197569 -0.031734
41 0.055330 -0.255518 0.061465
42 -0.019035 -0.217418 -0.038159
43 0.078122 0.269693 -0.054245
44 0.074876 -0.397990 0.157858
45 -0.018081 0.173565 0.093895
46 -0.086491 0.115241 0.562963
47 0.031843 0.030146 -0.040209
48 0.259509 -0.246728 0.085490
49 -0.011843 0.031809 0.047829
50 -0.004244 -0.057978 0.434935
51 -0.032707 0.121486 0.627474
52 0.025333 -0.088328 0.397913
53 0.030310 0.166150 0.630191
54 -0.018636 -0.115780 0.424062
55 0.022357 0.313849 0.950843
56 0.024551 -0.124423 0.075077
57 -0.037661 0.310120 0.923831
58 -0.047886 -0.127131 0.124303
59 0.012062 0.188190 0.598422
60 0.020849 -0.213930 0.986279
61 -0.002584 0.059101 0.093329
62 0.012096 0.049269 -0.151598
63 0.012064 0.068567 0.087674
64 -0.049573 -0.018151 -0.237306
65 -0.000638 0.062428 0.111533
66 0.036869 -0.017028 -0.163721
67 -0.008300 -0.292333 -0.244849
68 -0.006887 0.229454 -0.111428
69 0.114965 -0.343651 -0.306925
70 -0.011057 0.305569 -0.170909
71 -0.103951 -0.339186 -0.305340
72 0.025213 0.338841 -0.195736
73 -0.000625 0.010153 -0.059219
74 -0.005465 -0.008223 0.169197
75 0.005463 0.004976 -0.045772
76 0.018871 0.009118 0.124269
77 -0.000199 0.005444 -0.053020
78 -0.009737 0.005698 0.112469
79 0.003196 0.069329 0.082988
80 0.001899 -0.064624 0.060410
81 -0.010834 0.082450 0.093394
82 -0.001534 -0.065869 0.056572
83 0.009414 0.081593 0.105319
84 0.001525 -0.070640 0.070486
85 -0.000309 -0.022696 0.095845
86 0.016452 0.097141 0.006157
87 -0.003452 -0.010815 0.099928
88 -0.004958 0.087111 0.021409
89 0.001654 -0.025757 0.100322
90 -0.014376 0.094800 0.005929
91 0.006557 -0.047583 -0.159994
92 -0.001548 0.016662 -0.116039
93 0.002446 -0.061087 -0.184356
94 0.003334 0.018316 -0.114151
95 -0.009919 -0.050531 -0.170330
96 -0.002334 0.021558 -0.114543
97 0.000607 0.035578 0.153320
98 0.001362 0.008156 0.185079
99 -0.000460 0.038102 0.154808
100 -0.003122 0.007531 0.189104
101 0.000441 0.037243 0.155407
102 0.003326 0.007311 0.190330
103 0.001731 -0.007917 0.045313
104 0.001652 -0.030816 0.016014
105 0.000488 -0.009263 0.039343
106 -0.000230 -0.030022 0.014586
107 -0.001807 -0.008273 0.039861
108 -0.000245 -0.029294 0.017396
109 -0.000747 -0.168840 -0.162734
110 -0.001825 -0.166242 -0.186059
111 0.000330 -0.168067 -0.162784
112 0.001481 -0.165779 -0.185381
113 -0.000654 -0.167626 -0.163192
114 -0.000598 -0.165127 -0.189178
115 0.001325 0.050882 -0.208538
116 -0.000653 0.086212 -0.204551
117 -0.001841 0.050663 -0.207793
118 -0.000902 0.084494 -0.205973
119 0.000214 0.049150 -0.208205
120 -0.000314 0.084318 -0.203501
121 0.000098 0.072197 -0.344202
122 0.000356 0.060702 -0.336608
123 -0.000062 0.073697 -0.338312
124 0.000206 0.061167 -0.333218
125 -0.000147 0.071618 -0.352217
126 -0.000311 0.059351 -0.348014
127 -0.000047 -0.029010 -0.205152
128 0.000155 -0.031154 -0.206864
129 0.000027 -0.029718 -0.210031
130 -0.000046 -0.031606 -0.209117
131 0.000035 -0.027897 -0.196858
132 -0.000176 -0.029557 -0.195260
133 0.982134 0.238904 -0.183296
134 -0.406993 -0.776425 -0.483403
----------------------------------------
Tot -0.118766 0.057628 -0.802868
----------------------------------------
Max 0.986279
Res 0.194542 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.982134 constrained
Stress-tensor-Voigt (kbar): -17.85 -14.95 -6.23 -0.11 -0.29 -0.01
(Free)E + p*V (eV/cell) -118047.1141
Target enthalpy (eV/cell) -118090.1536
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 1.988 0.477 0.035 0.190 0.256 0.138 0.104 0.061 0.147
0.159 0.106 0.066 0.116 0.132
134 1.975 0.469 0.035 0.192 0.255 0.138 0.107 0.061 0.139
0.157 0.105 0.065 0.119 0.134
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.800 -0.012 1.714 1.799 1.693 -0.089 -0.092 -0.083
0.004 0.005 0.003 0.005 0.009
2 6.796 1.854 -0.035 1.680 1.889 1.675 -0.086 -0.141 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.778 1.847 -0.030 1.599 1.920 1.710 -0.062 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.772 1.813 -0.021 1.780 1.750 1.687 -0.095 -0.087 -0.082
0.008 0.006 0.004 0.004 0.005
5 6.781 1.849 -0.031 1.603 1.914 1.712 -0.063 -0.145 -0.087
0.006 0.006 0.004 0.006 0.007
6 6.783 1.813 -0.022 1.779 1.756 1.702 -0.096 -0.088 -0.088
0.009 0.006 0.004 0.004 0.005
7 6.780 1.890 -0.055 1.713 1.802 1.724 -0.106 -0.113 -0.108
0.007 0.006 0.005 0.006 0.009
8 6.793 1.862 -0.039 1.676 1.902 1.671 -0.090 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.770 1.803 -0.015 1.733 1.798 1.697 -0.096 -0.092 -0.084
0.004 0.005 0.003 0.005 0.009
10 6.793 1.857 -0.035 1.682 1.884 1.672 -0.087 -0.140 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.795 1.849 -0.034 1.644 1.916 1.696 -0.074 -0.146 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.763 1.754 0.010 1.759 1.745 1.689 -0.074 -0.067 -0.074
0.006 0.005 0.003 0.002 0.004
25 6.786 1.884 -0.051 1.740 1.731 1.762 -0.108 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.810 1.860 -0.044 1.729 1.765 1.772 -0.092 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.790 1.884 -0.052 1.745 1.736 1.758 -0.109 -0.108 -0.100
0.008 0.007 0.007 0.006 0.006
28 6.812 1.860 -0.044 1.729 1.766 1.774 -0.094 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.814 1.862 -0.044 1.769 1.752 1.747 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.008 0.006
30 6.799 1.861 -0.043 1.733 1.748 1.773 -0.098 -0.103 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.793 1.861 -0.041 1.726 1.773 1.737 -0.093 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.768 1.884 -0.049 1.758 1.745 1.701 -0.100 -0.102 -0.099
0.007 0.005 0.006 0.005 0.007
33 6.788 1.861 -0.040 1.731 1.769 1.732 -0.095 -0.108 -0.092
0.006 0.007 0.006 0.007 0.006
34 6.758 1.882 -0.047 1.760 1.739 1.691 -0.101 -0.099 -0.097
0.007 0.005 0.006 0.005 0.007
35 6.790 1.863 -0.041 1.723 1.774 1.734 -0.093 -0.109 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.821 1.891 -0.061 1.796 1.792 1.716 -0.120 -0.115 -0.113
0.008 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.045 1.783 1.740 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.763 1.761 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.820 1.856 -0.043 1.772 1.743 1.770 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.835 1.858 -0.046 1.780 1.751 1.775 -0.109 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.753 1.758 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.779 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.761 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.812 1.857 -0.042 1.771 1.740 1.763 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.747 1.771 -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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.731 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 11.236 0.432 0.220 1.977 1.978 1.975 1.990 1.964 0.010
0.006 0.007 0.002 0.005 0.248 0.221 0.202
14 11.190 0.358 0.236 1.971 1.981 1.976 1.976 1.972 0.006
0.004 0.008 0.007 0.006 0.199 0.237 0.252
15 11.234 0.435 0.219 1.977 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.247 0.219 0.201
16 11.190 0.356 0.242 1.972 1.981 1.975 1.975 1.970 0.006
0.004 0.008 0.008 0.006 0.198 0.237 0.252
17 11.151 0.355 0.225 1.977 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.228 0.201
18 11.193 0.347 0.271 1.971 1.981 1.974 1.972 1.963 0.006
0.004 0.009 0.009 0.005 0.184 0.239 0.257
19 11.192 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.230 0.233
20 11.150 0.159 0.359 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.240 0.229 0.240
21 11.194 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.005 0.007 0.232 0.231 0.234
22 11.148 0.153 0.363 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.240 0.229 0.241
23 11.191 0.378 0.215 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.226 0.230
24 11.120 0.442 0.198 1.977 1.985 1.973 1.979 1.969 0.010
0.003 0.003 0.006 0.011 0.206 0.134 0.223
37 11.222 0.358 0.247 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.229 0.241 0.239
38 11.191 0.373 0.216 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.235 0.226 0.227
39 11.223 0.387 0.221 1.977 1.980 1.975 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.230 0.232 0.238
40 11.203 0.386 0.210 1.977 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.236 0.228 0.228
41 11.222 0.386 0.221 1.977 1.979 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.231 0.232 0.238
42 11.206 0.387 0.210 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.238 0.228 0.227
43 11.226 0.423 0.198 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.245
44 11.207 0.344 0.253 1.979 1.976 1.971 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.242 0.239 0.220
45 11.210 0.400 0.203 1.977 1.979 1.977 1.978 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.238
46 11.235 0.430 0.193 1.980 1.980 1.976 1.980 1.976 0.006
0.006 0.008 0.006 0.006 0.232 0.238 0.220
47 11.229 0.427 0.196 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.226 0.246
48 11.212 0.353 0.246 1.979 1.976 1.971 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.221
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.155 0.316 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.227 0.230
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.171 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.231
65 11.173 0.336 0.233 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
66 11.170 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
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 0.233 0.232 0.225
68 11.175 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.230 0.232
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 11.177 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.175 0.339 0.233 1.976 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 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 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 439 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
0.49197237 0.43491833 0.37894967 2 1 O
0.48405568 0.91591050 0.37968185 2 2 O
0.98361495 0.15818993 0.38236020 2 3 O
1.00354937 0.65975657 0.38406906 2 4 O
0.65640993 0.15889704 0.38302175 2 5 O
0.63217873 0.66020122 0.38406704 2 6 O
0.81770363 0.45111817 0.37768346 2 7 O
0.81795400 0.89509410 0.37940516 2 8 O
0.14254789 0.43534462 0.37898041 2 9 O
0.15257344 0.91652399 0.37988752 2 10 O
0.32081710 0.17783158 0.37994847 2 11 O
0.31874063 0.64892347 0.39436546 2 12 O
0.66019544 0.32035060 0.37490513 3 13 Zn
0.64405000 0.83902790 0.36606282 3 14 Zn
0.97470518 0.32047622 0.37533262 3 15 Zn
0.99281985 0.84277455 0.36593978 3 16 Zn
0.31773745 0.33804129 0.36748150 3 17 Zn
0.31816414 0.85567237 0.36598851 3 18 Zn
0.48404447 0.08702732 0.37027808 3 19 Zn
0.66020548 0.52242694 0.34856071 3 20 Zn
0.15872435 0.08725671 0.37012380 3 21 Zn
-0.02388587 0.52246208 0.34864210 3 22 Zn
0.81922638 0.06926227 0.37176998 3 23 Zn
0.81771856 0.61649050 0.39454498 3 24 Zn
0.64988402 0.34890871 0.32799994 2 25 O
0.65356564 0.83837470 0.32290914 2 26 O
0.98388410 0.34883835 0.32792660 2 27 O
0.98313962 0.83886118 0.32297501 2 28 O
0.31805139 0.33706300 0.32497247 2 29 O
0.31672142 0.83326138 0.32388660 2 30 O
0.48604127 0.08901989 0.32412008 2 31 O
0.49482656 0.58740991 0.32550120 2 32 O
0.15068818 0.09078547 0.32427124 2 33 O
0.14166080 0.58560782 0.32552081 2 34 O
0.81739337 0.09427450 0.32522026 2 35 O
0.81775939 0.58143546 0.32313719 2 36 O
0.81746174 0.40712708 0.30760317 3 37 Zn
0.81770178 0.93050755 0.30984578 3 38 Zn
0.15691611 0.41523593 0.30927031 3 39 Zn
0.15164101 0.92341507 0.30967181 3 40 Zn
0.47743654 0.42004891 0.30924404 3 41 Zn
0.48371621 0.92338035 0.30973188 3 42 Zn
0.65045735 0.17314243 0.31088594 3 43 Zn
0.64804552 0.68204967 0.30659818 3 44 Zn
0.31820041 0.16854644 0.30937937 3 45 Zn
0.31760425 0.66858520 0.30930538 3 46 Zn
0.98478161 0.17351845 0.31112089 3 47 Zn
0.98502051 0.68153721 0.30691626 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
0.16059209 0.58517091 0.38651759 1 133 Al
0.47530554 0.58556733 0.38671702 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 73
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -3.9204 D
Electric field for dipole correction = -0.000000 0.000000 0.001084 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2515 -118090.0770 -118090.0770 0.0383 -4.1707
Dipole moment in unit cell = 0.0000 -0.0000 -8.9021 D
Electric field for dipole correction = -0.000000 0.000000 0.002461 Ry/Bohr/e
siesta: 2 -118090.5276 -118090.0740 -118090.0740 0.0498 -3.6743
Dipole moment in unit cell = 0.0000 -0.0000 -5.2104 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 3 -118090.2127 -118090.1055 -118090.1184 0.0275 -4.0225
Dipole moment in unit cell = 0.0000 -0.0000 -5.3816 D
Electric field for dipole correction = -0.000000 0.000000 0.001487 Ry/Bohr/e
siesta: 4 -118090.2128 -118090.1094 -118090.1094 0.0255 -4.0043
Dipole moment in unit cell = 0.0000 -0.0000 -4.8722 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 5 -118090.2137 -118090.1785 -118090.1785 0.0059 -4.0673
Dipole moment in unit cell = 0.0000 -0.0000 -4.9063 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 6 -118090.2142 -118090.1835 -118090.1835 0.0048 -4.0636
Dipole moment in unit cell = 0.0000 -0.0000 -4.8692 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 7 -118090.2108 -118090.1997 -118090.1997 0.0021 -4.0543
Dipole moment in unit cell = 0.0000 -0.0000 -4.8698 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 8 -118090.2107 -118090.1999 -118090.1999 0.0020 -4.0544
Dipole moment in unit cell = 0.0000 -0.0000 -4.9063 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 9 -118090.2097 -118090.2043 -118090.2043 0.0009 -4.0524
Dipole moment in unit cell = 0.0000 -0.0000 -4.9111 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 10 -118090.2097 -118090.2065 -118090.2065 0.0005 -4.0542
Dipole moment in unit cell = 0.0000 -0.0000 -4.9161 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2069
siesta: Atomic forces (eV/Ang):
1 0.242481 0.118930 0.069908
2 0.201535 0.049731 0.038596
3 0.019501 0.131050 -0.049275
4 -0.056400 0.132536 -0.062345
5 0.036718 0.145139 -0.104929
6 0.064384 0.060339 -0.045716
7 0.002996 -0.244213 -0.057042
8 -0.019640 -0.024767 -0.023853
9 -0.137608 -0.135009 0.045946
10 -0.043021 0.095072 0.081357
11 -0.000724 0.072411 0.016779
12 -0.330952 0.121475 -0.194404
13 -0.070575 -0.081845 -0.087424
14 0.067301 0.004898 -0.155776
15 0.074874 -0.144282 0.041160
16 -0.156055 -0.054386 -0.114809
17 -0.011760 0.037441 0.049651
18 -0.060992 -0.126102 -0.107123
19 0.020984 0.058980 -0.132735
20 0.064799 0.027609 0.012138
21 -0.067131 0.074182 -0.097205
22 -0.127312 0.002922 -0.030070
23 -0.100025 -0.138140 0.037943
24 0.067717 -0.141551 -0.006017
25 -0.013164 0.010861 -0.077033
26 -0.131865 0.105260 0.242018
27 0.066997 -0.028101 -0.003443
28 0.000906 0.074332 0.198784
29 0.073436 -0.000799 -0.091458
30 0.121351 -0.152598 -0.139909
31 -0.128155 0.031030 0.054823
32 -0.046941 0.119937 0.000245
33 0.055252 -0.177051 -0.021824
34 -0.052801 0.135294 -0.068950
35 0.035053 0.036207 0.042094
36 -0.034392 0.108658 -0.014330
37 -0.025003 -0.187686 -0.060128
38 0.033904 -0.072402 -0.072831
39 -0.152013 0.084081 -0.016176
40 -0.008317 0.045404 -0.009752
41 0.027684 0.051227 0.019654
42 0.003682 -0.140252 -0.010364
43 0.037933 -0.148931 -0.018550
44 0.165806 -0.274392 0.106517
45 0.023382 0.131529 0.066098
46 -0.065403 0.089693 0.313988
47 -0.011979 -0.210688 -0.009490
48 0.093397 -0.239768 0.085376
49 -0.011446 0.029364 0.073991
50 -0.002822 -0.044462 0.419399
51 -0.026266 0.090254 0.583223
52 0.017323 -0.070045 0.372904
53 0.028351 0.123671 0.584867
54 -0.012388 -0.094516 0.388075
55 0.030626 0.320077 0.969227
56 0.055777 -0.108634 0.092493
57 -0.038101 0.312322 0.932767
58 -0.071419 -0.111900 0.093452
59 0.006502 0.176651 0.615834
60 0.013698 -0.191379 0.981808
61 -0.005940 0.068988 0.081128
62 0.006387 0.058763 -0.157900
63 0.014981 0.066365 0.084913
64 -0.074630 0.004065 -0.194443
65 0.000165 0.063599 0.095474
66 0.071836 -0.001675 -0.138891
67 -0.008096 -0.274364 -0.256104
68 -0.003347 0.176645 -0.103622
69 0.120068 -0.325112 -0.313615
70 -0.002848 0.285640 -0.180663
71 -0.109145 -0.322657 -0.316436
72 0.011226 0.309084 -0.196524
73 0.000143 0.009132 -0.049848
74 -0.003554 -0.009372 0.165012
75 0.006506 0.006146 -0.039669
76 0.023120 0.005640 0.113768
77 -0.001995 0.006144 -0.046023
78 -0.015179 0.002814 0.102739
79 0.002742 0.063691 0.081674
80 0.000960 -0.055286 0.054819
81 -0.012425 0.078012 0.095524
82 -0.003669 -0.061020 0.063062
83 0.011673 0.077610 0.105772
84 0.004441 -0.065083 0.073960
85 0.000816 -0.018779 0.091899
86 0.018601 0.090957 0.007234
87 -0.003020 -0.006335 0.097068
88 -0.004614 0.083987 0.031120
89 0.000096 -0.021513 0.097303
90 -0.016912 0.089449 0.009150
91 0.007861 -0.042933 -0.158152
92 0.002536 0.013199 -0.118117
93 0.001959 -0.058195 -0.184134
94 0.002430 0.015307 -0.118366
95 -0.010718 -0.045824 -0.168160
96 -0.005500 0.018059 -0.115811
97 0.000483 0.034403 0.154461
98 0.001321 0.008927 0.182740
99 -0.000797 0.037118 0.156772
100 -0.003579 0.008994 0.188158
101 0.000856 0.036166 0.157152
102 0.003858 0.008569 0.189146
103 0.001835 -0.008715 0.044820
104 0.001816 -0.029843 0.017791
105 0.000723 -0.010343 0.038101
106 0.000369 -0.029012 0.015070
107 -0.002158 -0.009363 0.038797
108 -0.000994 -0.028273 0.018128
109 -0.001034 -0.168973 -0.163609
110 -0.002271 -0.166206 -0.184817
111 0.000718 -0.168118 -0.163730
112 0.002036 -0.165679 -0.184165
113 -0.000757 -0.167336 -0.164328
114 -0.000697 -0.164928 -0.188356
115 0.001595 0.052331 -0.208640
116 -0.000267 0.084668 -0.205025
117 -0.002202 0.052081 -0.207758
118 -0.001390 0.082931 -0.206276
119 0.000300 0.050502 -0.207924
120 -0.000217 0.082632 -0.203115
121 0.000204 0.071643 -0.344136
122 0.000509 0.061222 -0.337024
123 -0.000031 0.073132 -0.338134
124 0.000244 0.061724 -0.333524
125 -0.000275 0.071072 -0.352109
126 -0.000457 0.059871 -0.348435
127 -0.000038 -0.029073 -0.204939
128 0.000167 -0.031050 -0.206714
129 0.000031 -0.029755 -0.209814
130 -0.000044 -0.031472 -0.208959
131 0.000021 -0.027954 -0.196645
132 -0.000190 -0.029446 -0.195109
133 0.422102 0.124453 -0.187801
134 -0.174478 -0.240714 -0.319186
----------------------------------------
Tot 0.013949 -0.324003 -0.525840
----------------------------------------
Max 0.981808
Res 0.156200 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.422102 constrained
Stress-tensor-Voigt (kbar): -17.36 -14.95 -6.33 -0.04 -0.30 0.01
(Free)E + p*V (eV/cell) -118047.5838
Target enthalpy (eV/cell) -118090.2069
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 1.982 0.475 0.035 0.192 0.252 0.140 0.104 0.062 0.144
0.158 0.104 0.066 0.117 0.131
134 1.976 0.471 0.035 0.192 0.252 0.141 0.105 0.063 0.141
0.157 0.104 0.065 0.118 0.131
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.803 -0.014 1.724 1.794 1.698 -0.092 -0.092 -0.084
0.004 0.005 0.003 0.005 0.009
2 6.791 1.857 -0.035 1.678 1.885 1.672 -0.086 -0.140 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.779 1.847 -0.030 1.598 1.918 1.712 -0.061 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.766 1.813 -0.020 1.778 1.748 1.681 -0.094 -0.086 -0.080
0.008 0.006 0.004 0.004 0.005
5 6.780 1.849 -0.031 1.601 1.912 1.715 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.772 1.813 -0.021 1.778 1.752 1.688 -0.095 -0.087 -0.083
0.009 0.006 0.004 0.004 0.005
7 6.780 1.889 -0.054 1.709 1.808 1.723 -0.105 -0.114 -0.108
0.007 0.006 0.005 0.006 0.009
8 6.793 1.863 -0.039 1.676 1.901 1.670 -0.090 -0.143 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.769 1.805 -0.015 1.731 1.795 1.699 -0.095 -0.092 -0.085
0.005 0.006 0.003 0.005 0.009
10 6.791 1.858 -0.036 1.681 1.882 1.671 -0.087 -0.139 -0.070
0.007 0.007 0.005 0.007 0.006
11 6.793 1.850 -0.034 1.642 1.915 1.696 -0.073 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.764 1.756 0.009 1.757 1.742 1.693 -0.072 -0.067 -0.074
0.006 0.005 0.003 0.002 0.004
25 6.789 1.884 -0.051 1.742 1.736 1.761 -0.109 -0.107 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.810 1.860 -0.044 1.730 1.764 1.774 -0.093 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.793 1.884 -0.052 1.746 1.741 1.757 -0.109 -0.108 -0.100
0.008 0.007 0.007 0.006 0.006
28 6.811 1.860 -0.044 1.730 1.765 1.775 -0.094 -0.108 -0.105
0.006 0.007 0.005 0.008 0.007
29 6.815 1.862 -0.045 1.771 1.751 1.749 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.008 0.006
30 6.800 1.861 -0.043 1.733 1.748 1.774 -0.098 -0.103 -0.104
0.006 0.007 0.005 0.008 0.006
31 6.791 1.861 -0.041 1.727 1.770 1.738 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.774 1.882 -0.049 1.759 1.758 1.700 -0.101 -0.105 -0.100
0.007 0.005 0.006 0.005 0.007
33 6.790 1.861 -0.040 1.731 1.768 1.735 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.766 1.880 -0.047 1.759 1.754 1.693 -0.101 -0.103 -0.098
0.007 0.005 0.005 0.005 0.007
35 6.785 1.863 -0.041 1.721 1.768 1.735 -0.093 -0.108 -0.092
0.006 0.007 0.006 0.007 0.006
36 6.818 1.890 -0.060 1.795 1.792 1.712 -0.120 -0.115 -0.113
0.008 0.006 0.008 0.005 0.009
49 6.833 1.856 -0.045 1.782 1.740 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.773 1.745 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.821 1.855 -0.043 1.773 1.744 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.834 1.857 -0.046 1.779 1.752 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.833 1.857 -0.045 1.778 1.752 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.753 1.760 1.763 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.812 1.857 -0.042 1.768 1.744 1.761 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.760 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -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 -0.042 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.787 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 11.234 0.429 0.223 1.977 1.978 1.975 1.990 1.963 0.010
0.006 0.007 0.002 0.005 0.247 0.220 0.202
14 11.190 0.357 0.239 1.972 1.981 1.976 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.252
15 11.233 0.434 0.221 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.218 0.201
16 11.191 0.357 0.242 1.972 1.981 1.976 1.974 1.970 0.006
0.004 0.008 0.008 0.006 0.198 0.238 0.252
17 11.154 0.358 0.225 1.977 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.228 0.229 0.201
18 11.201 0.358 0.269 1.971 1.981 1.974 1.973 1.963 0.006
0.004 0.009 0.009 0.005 0.182 0.239 0.258
19 11.196 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.232 0.230 0.233
20 11.150 0.166 0.353 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.007 0.239 0.228 0.240
21 11.196 0.367 0.222 1.973 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.005 0.007 0.232 0.231 0.234
22 11.149 0.164 0.354 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.239 0.227 0.240
23 11.193 0.380 0.214 1.973 1.982 1.974 1.983 1.971 0.007
0.005 0.007 0.004 0.007 0.230 0.227 0.230
24 11.123 0.442 0.199 1.977 1.985 1.973 1.979 1.969 0.010
0.003 0.003 0.006 0.011 0.207 0.136 0.224
37 11.221 0.358 0.246 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.229 0.240 0.239
38 11.193 0.379 0.213 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.006 0.235 0.226 0.226
39 11.218 0.378 0.225 1.978 1.980 1.974 1.977 1.978 0.004
0.005 0.007 0.005 0.005 0.231 0.232 0.238
40 11.202 0.383 0.211 1.977 1.979 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.228
41 11.217 0.378 0.225 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.237
42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.227
43 11.230 0.428 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.217 0.227 0.246
44 11.206 0.344 0.252 1.979 1.976 1.971 1.981 1.975 0.005
0.005 0.006 0.005 0.004 0.242 0.239 0.220
45 11.210 0.399 0.204 1.977 1.979 1.977 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.227 0.225 0.239
46 11.231 0.424 0.194 1.979 1.980 1.976 1.981 1.976 0.006
0.006 0.008 0.006 0.006 0.232 0.239 0.220
47 11.231 0.427 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.217 0.227 0.246
48 11.210 0.351 0.247 1.979 1.976 1.971 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.242 0.239 0.221
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.156 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.228 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.170 0.328 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.232 0.231
65 11.173 0.336 0.233 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
66 11.169 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
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 0.233 0.232 0.225
68 11.175 0.346 0.228 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
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.174 0.339 0.233 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 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 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 0.227
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 0.227
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0280
* Maximum dynamic memory allocated = 440 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
0.49079245 0.43512155 0.37903853 2 1 O
0.48458866 0.91575937 0.37956525 2 2 O
0.98371704 0.15823461 0.38207170 2 3 O
1.00230391 0.66042282 0.38374422 2 4 O
0.65568762 0.15943033 0.38272369 2 5 O
0.63285265 0.66075916 0.38376658 2 6 O
0.81777589 0.45069817 0.37761489 2 7 O
0.81796400 0.89593033 0.37942001 2 8 O
0.14266759 0.43475548 0.37918083 2 9 O
0.15248963 0.91680557 0.37985762 2 10 O
0.32046390 0.17726937 0.37992250 2 11 O
0.31774695 0.65143084 0.39283383 2 12 O
0.65866399 0.32058737 0.37445659 3 13 Zn
0.64441109 0.83706171 0.36619898 3 14 Zn
0.97633390 0.32027049 0.37506580 3 15 Zn
0.99119180 0.84215567 0.36605105 3 16 Zn
0.31749803 0.33819582 0.36758765 3 17 Zn
0.31869897 0.85465052 0.36588618 3 18 Zn
0.48376592 0.08650507 0.37040666 3 19 Zn
0.66403403 0.52196848 0.34849340 3 20 Zn
0.15860750 0.08703088 0.37013124 3 21 Zn
-0.02705688 0.52217346 0.34854949 3 22 Zn
0.81838322 0.06917513 0.37174205 3 23 Zn
0.81838518 0.61674991 0.39479539 3 24 Zn
0.65003296 0.34814690 0.32809085 2 25 O
0.65325090 0.83882960 0.32318821 2 26 O
0.98301317 0.34771896 0.32813532 2 27 O
0.98308653 0.83891176 0.32324834 2 28 O
0.31844046 0.33835476 0.32481488 2 29 O
0.31689683 0.83194397 0.32389771 2 30 O
0.48496263 0.08887618 0.32417667 2 31 O
0.49537623 0.58857255 0.32635640 2 32 O
0.15169552 0.09009180 0.32426583 2 33 O
0.14096198 0.58635923 0.32623594 2 34 O
0.81696776 0.09343603 0.32499057 2 35 O
0.81732317 0.58178471 0.32266407 2 36 O
0.81725331 0.40562324 0.30747623 3 37 Zn
0.81789381 0.92947669 0.30995148 3 38 Zn
0.15549246 0.41615421 0.30933115 3 39 Zn
0.15159139 0.92262610 0.30978944 3 40 Zn
0.47777358 0.42223261 0.30934789 3 41 Zn
0.48366569 0.92283184 0.30986365 3 42 Zn
0.65017823 0.16997199 0.31083713 3 43 Zn
0.64744304 0.68149087 0.30662044 3 44 Zn
0.31860532 0.16983572 0.30944750 3 45 Zn
0.31726187 0.66888135 0.30935392 3 46 Zn
0.98459251 0.17045388 0.31116309 3 47 Zn
0.98447744 0.68022325 0.30706652 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
0.16196434 0.58652139 0.38541120 1 133 Al
0.47507155 0.58621429 0.38567104 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 74
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.0838 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2896 -118090.3259 -118090.3259 0.0270 -3.9505
Dipole moment in unit cell = 0.0000 -0.0000 -1.1364 D
Electric field for dipole correction = -0.000000 0.000000 0.000314 Ry/Bohr/e
siesta: 2 -118090.6304 -118090.1857 -118090.1857 0.0405 -4.1780
Dipole moment in unit cell = 0.0000 -0.0000 -4.6794 D
Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 3 -118090.2738 -118090.3143 -118090.3149 0.0176 -4.0930
Dipole moment in unit cell = 0.0000 -0.0000 -4.7202 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 4 -118090.2727 -118090.3138 -118090.3138 0.0173 -4.0880
Dipole moment in unit cell = 0.0000 -0.0000 -5.0659 D
Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 5 -118090.2683 -118090.2622 -118090.2622 0.0061 -4.0253
Dipole moment in unit cell = 0.0000 -0.0000 -5.0126 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 6 -118090.2667 -118090.2609 -118090.2609 0.0039 -4.0373
Dipole moment in unit cell = 0.0000 -0.0000 -5.1253 D
Electric field for dipole correction = -0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: 7 -118090.2640 -118090.2573 -118090.2573 0.0017 -4.0390
Dipole moment in unit cell = 0.0000 -0.0000 -5.1065 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 8 -118090.2639 -118090.2584 -118090.2584 0.0010 -4.0416
Dipole moment in unit cell = 0.0000 -0.0000 -5.1049 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 9 -118090.2636 -118090.2588 -118090.2588 0.0010 -4.0402
Dipole moment in unit cell = 0.0000 -0.0000 -5.1006 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 10 -118090.2636 -118090.2611 -118090.2611 0.0003 -4.0385
Dipole moment in unit cell = 0.0000 -0.0000 -5.0991 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2612
siesta: Atomic forces (eV/Ang):
1 0.253348 0.022275 0.071671
2 0.167177 -0.013111 0.021584
3 -0.086289 0.049682 -0.017563
4 0.231419 0.008866 -0.073541
5 0.082101 0.090803 -0.057952
6 0.080346 -0.070929 0.015940
7 -0.017306 -0.114034 -0.050816
8 -0.200899 -0.057314 0.024912
9 -0.100831 0.088164 0.076756
10 -0.046783 -0.082102 -0.045617
11 0.030589 0.202022 -0.007943
12 0.220934 0.225474 -0.188530
13 -0.037193 -0.128939 -0.148083
14 0.080283 0.371868 -0.106256
15 -0.009321 -0.095007 0.001039
16 0.153165 -0.049937 -0.057513
17 -0.003035 -0.067312 0.010410
18 -0.243999 0.011065 0.068461
19 0.013501 0.102831 -0.133010
20 -0.286309 0.058737 0.097389
21 -0.057408 0.043878 -0.105589
22 0.169379 -0.019403 0.114381
23 0.003887 -0.034255 0.080941
24 -0.119599 -0.249892 -0.102125
25 -0.057442 0.083546 -0.157221
26 -0.106196 -0.105553 0.106861
27 0.132265 0.054474 -0.123529
28 0.009904 -0.115103 0.047135
29 -0.023343 0.016133 -0.063093
30 0.100569 -0.027114 -0.157785
31 -0.109588 -0.033558 0.039855
32 -0.100358 0.064501 -0.057505
33 0.033543 -0.145056 -0.056480
34 0.021111 0.064799 -0.114911
35 0.078910 -0.021296 0.122213
36 -0.006325 0.041419 -0.084715
37 -0.005817 -0.363744 0.024864
38 -0.002518 0.022618 -0.114966
39 -0.193669 0.064938 0.032192
40 0.023547 0.089617 -0.038578
41 0.063140 -0.293398 0.010782
42 -0.016983 -0.074277 -0.036951
43 -0.022293 0.381893 -0.047598
44 0.122961 -0.001517 0.162228
45 -0.067944 0.094144 0.025717
46 -0.029699 -0.033979 0.259792
47 0.108571 0.232546 -0.046729
48 0.177537 0.211137 0.017869
49 -0.008174 0.035775 0.035404
50 -0.004460 -0.057119 0.439572
51 -0.044635 0.124352 0.629656
52 0.014692 -0.087893 0.403707
53 0.041538 0.169987 0.637716
54 -0.008131 -0.108654 0.424267
55 0.031137 0.305475 0.955825
56 0.035028 -0.115508 0.134618
57 -0.043068 0.301468 0.929063
58 -0.056088 -0.120542 0.176484
59 0.008616 0.190578 0.603608
60 0.015076 -0.216706 1.034064
61 -0.003200 0.065321 0.080842
62 0.011927 0.059224 -0.158242
63 -0.000470 0.067226 0.091953
64 -0.074149 -0.005046 -0.225974
65 0.013047 0.064734 0.111668
66 0.063472 -0.001112 -0.163042
67 -0.004001 -0.295843 -0.237419
68 -0.005361 0.204368 -0.102099
69 0.123472 -0.346158 -0.313093
70 0.000862 0.294024 -0.171554
71 -0.118534 -0.338358 -0.308984
72 0.010617 0.327758 -0.195392
73 -0.000521 0.009241 -0.054479
74 -0.004985 -0.010043 0.171524
75 0.007671 0.005397 -0.046306
76 0.022667 0.007763 0.117873
77 -0.002548 0.005553 -0.053278
78 -0.013729 0.003230 0.106901
79 0.002414 0.069595 0.082116
80 0.001582 -0.060657 0.055339
81 -0.012589 0.081164 0.097688
82 -0.004234 -0.064884 0.060108
83 0.011807 0.080132 0.108450
84 0.004515 -0.069601 0.073329
85 0.001663 -0.023062 0.094214
86 0.019352 0.095308 0.006062
87 -0.003313 -0.010335 0.101383
88 -0.004675 0.086774 0.027417
89 -0.000468 -0.025823 0.098747
90 -0.017569 0.093067 0.006122
91 0.008600 -0.044753 -0.160050
92 0.001553 0.016029 -0.116028
93 0.002117 -0.060317 -0.186325
94 0.003113 0.017210 -0.116839
95 -0.011607 -0.047605 -0.169562
96 -0.005214 0.020978 -0.114201
97 0.000572 0.035505 0.153206
98 0.001320 0.008228 0.183598
99 -0.000940 0.038213 0.155731
100 -0.003740 0.007940 0.189129
101 0.000954 0.037260 0.156211
102 0.004013 0.007685 0.190205
103 0.001775 -0.008210 0.046043
104 0.001702 -0.030432 0.016918
105 0.000924 -0.009849 0.038930
106 0.000378 -0.029806 0.014334
107 -0.002314 -0.008872 0.039532
108 -0.000875 -0.029025 0.017176
109 -0.001147 -0.169132 -0.162895
110 -0.002376 -0.166132 -0.185552
111 0.000782 -0.168344 -0.162966
112 0.002090 -0.165647 -0.184906
113 -0.000708 -0.167590 -0.163734
114 -0.000649 -0.164723 -0.189281
115 0.001767 0.051228 -0.208884
116 -0.000218 0.085914 -0.204873
117 -0.002322 0.050989 -0.208064
118 -0.001368 0.084165 -0.206242
119 0.000251 0.049427 -0.208049
120 -0.000285 0.083806 -0.203092
121 0.000232 0.072105 -0.343968
122 0.000539 0.060854 -0.336529
123 -0.000049 0.073664 -0.337934
124 0.000222 0.061328 -0.333018
125 -0.000289 0.071523 -0.351951
126 -0.000474 0.059509 -0.347931
127 -0.000035 -0.029084 -0.205415
128 0.000173 -0.031179 -0.207149
129 0.000030 -0.029755 -0.210287
130 -0.000043 -0.031599 -0.209394
131 0.000021 -0.027970 -0.197120
132 -0.000197 -0.029579 -0.195545
133 -0.244265 -0.146849 -0.395927
134 -0.257206 -0.050202 -0.351728
----------------------------------------
Tot -0.089900 0.637671 -0.870176
----------------------------------------
Max 1.034064
Res 0.162772 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.395927 constrained
Stress-tensor-Voigt (kbar): -17.57 -14.99 -6.22 -0.18 -0.07 0.05
(Free)E + p*V (eV/cell) -118047.4930
Target enthalpy (eV/cell) -118090.2612
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 1.992 0.478 0.035 0.190 0.256 0.138 0.107 0.061 0.144
0.160 0.106 0.067 0.117 0.132
134 1.984 0.476 0.035 0.189 0.255 0.138 0.107 0.061 0.144
0.159 0.107 0.066 0.116 0.132
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.801 -0.013 1.726 1.797 1.694 -0.093 -0.092 -0.083
0.004 0.005 0.003 0.005 0.009
2 6.792 1.856 -0.035 1.677 1.886 1.675 -0.086 -0.140 -0.072
0.007 0.007 0.005 0.006 0.006
3 6.780 1.846 -0.030 1.600 1.919 1.711 -0.061 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.761 1.810 -0.019 1.775 1.750 1.675 -0.094 -0.087 -0.078
0.008 0.006 0.004 0.003 0.005
5 6.783 1.848 -0.031 1.603 1.914 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.771 1.811 -0.020 1.774 1.755 1.690 -0.094 -0.088 -0.083
0.009 0.006 0.004 0.004 0.005
7 6.780 1.890 -0.054 1.714 1.801 1.723 -0.106 -0.113 -0.107
0.007 0.006 0.005 0.006 0.009
8 6.796 1.862 -0.039 1.675 1.902 1.674 -0.089 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.763 1.801 -0.013 1.722 1.800 1.695 -0.092 -0.093 -0.084
0.004 0.005 0.003 0.005 0.009
10 6.788 1.858 -0.035 1.679 1.880 1.672 -0.086 -0.140 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.793 1.849 -0.034 1.642 1.914 1.696 -0.073 -0.145 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.773 1.761 0.006 1.759 1.745 1.699 -0.075 -0.067 -0.076
0.006 0.005 0.003 0.002 0.004
25 6.785 1.884 -0.051 1.740 1.732 1.760 -0.108 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.809 1.860 -0.044 1.732 1.762 1.771 -0.094 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.789 1.884 -0.051 1.743 1.737 1.756 -0.109 -0.107 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.810 1.860 -0.044 1.732 1.764 1.773 -0.095 -0.108 -0.105
0.006 0.007 0.005 0.008 0.007
29 6.813 1.861 -0.044 1.767 1.752 1.748 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.803 1.860 -0.043 1.733 1.751 1.776 -0.098 -0.104 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.792 1.861 -0.041 1.728 1.772 1.736 -0.094 -0.109 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.767 1.883 -0.049 1.760 1.743 1.699 -0.100 -0.101 -0.099
0.007 0.005 0.006 0.005 0.007
33 6.789 1.861 -0.040 1.730 1.770 1.733 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.760 1.882 -0.047 1.762 1.741 1.691 -0.101 -0.099 -0.097
0.007 0.005 0.006 0.005 0.007
35 6.790 1.863 -0.041 1.725 1.774 1.731 -0.093 -0.109 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.822 1.890 -0.061 1.798 1.794 1.715 -0.121 -0.115 -0.113
0.008 0.006 0.008 0.005 0.009
49 6.834 1.857 -0.046 1.783 1.740 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.764 1.760 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.834 1.857 -0.046 1.780 1.750 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.778 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.857 -0.042 1.769 1.741 1.761 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.771 -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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 1.731 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 11.231 0.425 0.223 1.977 1.978 1.975 1.990 1.963 0.010
0.006 0.007 0.002 0.005 0.247 0.221 0.202
14 11.187 0.352 0.239 1.971 1.980 1.975 1.976 1.972 0.006
0.004 0.008 0.007 0.006 0.201 0.238 0.252
15 11.229 0.429 0.222 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.219 0.201
16 11.189 0.354 0.242 1.972 1.981 1.975 1.975 1.970 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.253
17 11.156 0.360 0.224 1.977 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.229 0.228 0.201
18 11.200 0.357 0.267 1.971 1.981 1.974 1.973 1.964 0.006
0.004 0.009 0.009 0.005 0.183 0.238 0.259
19 11.193 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.230 0.233
20 11.150 0.156 0.361 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.229 0.240
21 11.195 0.364 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.005 0.007 0.233 0.231 0.234
22 11.150 0.154 0.361 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.229 0.240
23 11.191 0.379 0.214 1.973 1.982 1.973 1.984 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.225 0.229
24 11.123 0.445 0.197 1.977 1.985 1.973 1.979 1.970 0.010
0.003 0.003 0.006 0.011 0.205 0.135 0.224
37 11.224 0.360 0.247 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.228 0.241 0.240
38 11.194 0.376 0.215 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.235 0.226 0.227
39 11.224 0.390 0.219 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.229 0.233 0.239
40 11.203 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.227
41 11.222 0.387 0.221 1.977 1.979 1.975 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.230 0.232 0.238
42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.227
43 11.227 0.424 0.198 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.245
44 11.209 0.348 0.250 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.239 0.220
45 11.208 0.398 0.204 1.977 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.224 0.238
46 11.231 0.423 0.196 1.979 1.979 1.976 1.980 1.975 0.006
0.006 0.008 0.006 0.006 0.232 0.238 0.219
47 11.230 0.427 0.197 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.226 0.246
48 11.213 0.354 0.245 1.979 1.977 1.971 1.981 1.976 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.221
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.233
62 11.155 0.317 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.227 0.230
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.172 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.231
65 11.173 0.336 0.233 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
66 11.171 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.232 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 0.233 0.231 0.225
68 11.175 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.232
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 0.234 0.233 0.224
70 11.175 0.340 0.232 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 11.177 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 442 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
0.49088803 0.43510509 0.37903133 2 1 O
0.48454549 0.91577162 0.37957470 2 2 O
0.98370877 0.15823099 0.38209508 2 3 O
1.00240481 0.66036885 0.38377053 2 4 O
0.65574613 0.15938713 0.38274784 2 5 O
0.63279806 0.66071396 0.38379092 2 6 O
0.81777004 0.45073219 0.37762044 2 7 O
0.81796319 0.89586259 0.37941880 2 8 O
0.14265789 0.43480320 0.37916459 2 9 O
0.15249642 0.91678276 0.37986004 2 10 O
0.32049251 0.17731491 0.37992460 2 11 O
0.31782745 0.65122772 0.39295791 2 12 O
0.65878805 0.32056819 0.37449292 3 13 Zn
0.64438184 0.83722099 0.36618795 3 14 Zn
0.97620196 0.32028716 0.37508741 3 15 Zn
0.99132368 0.84220581 0.36604203 3 16 Zn
0.31751743 0.33818330 0.36757905 3 17 Zn
0.31865565 0.85473330 0.36589447 3 18 Zn
0.48378848 0.08654738 0.37039625 3 19 Zn
0.66372388 0.52200562 0.34849886 3 20 Zn
0.15861697 0.08704918 0.37013064 3 21 Zn
-0.02680000 0.52219684 0.34855699 3 22 Zn
0.81845152 0.06918219 0.37174431 3 23 Zn
0.81833117 0.61672889 0.39477510 3 24 Zn
0.65002090 0.34820861 0.32808348 2 25 O
0.65327640 0.83879275 0.32316561 2 26 O
0.98308373 0.34780964 0.32811841 2 27 O
0.98309083 0.83890766 0.32322619 2 28 O
0.31840894 0.33825011 0.32482764 2 29 O
0.31688262 0.83205069 0.32389681 2 30 O
0.48505001 0.08888782 0.32417209 2 31 O
0.49533170 0.58847836 0.32628712 2 32 O
0.15161392 0.09014799 0.32426627 2 33 O
0.14101859 0.58629836 0.32617801 2 34 O
0.81700224 0.09350395 0.32500917 2 35 O
0.81735850 0.58175641 0.32270240 2 36 O
0.81727019 0.40574506 0.30748652 3 37 Zn
0.81787826 0.92956020 0.30994291 3 38 Zn
0.15560779 0.41607983 0.30932622 3 39 Zn
0.15159541 0.92269001 0.30977991 3 40 Zn
0.47774628 0.42205571 0.30933948 3 41 Zn
0.48366978 0.92287627 0.30985297 3 42 Zn
0.65020085 0.17022882 0.31084109 3 43 Zn
0.64749184 0.68153614 0.30661864 3 44 Zn
0.31857252 0.16973128 0.30944198 3 45 Zn
0.31728961 0.66885736 0.30934998 3 46 Zn
0.98460783 0.17070214 0.31115968 3 47 Zn
0.98452143 0.68032969 0.30705435 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
0.16185318 0.58641199 0.38550083 1 133 Al
0.47509051 0.58616188 0.38575577 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 75
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.9841 D
Electric field for dipole correction = -0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2652 -118090.2527 -118090.2527 0.0230 -4.0496
Dipole moment in unit cell = 0.0000 -0.0000 -5.4908 D
Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e
siesta: 2 -118090.2645 -118090.2603 -118090.2603 0.0049 -3.9989
Dipole moment in unit cell = 0.0000 -0.0000 -5.1938 D
Electric field for dipole correction = -0.000000 0.000000 0.001436 Ry/Bohr/e
siesta: 3 -118090.2637 -118090.2564 -118090.2564 0.0131 -4.0284
Dipole moment in unit cell = 0.0000 -0.0000 -5.1354 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 4 -118090.2640 -118090.2623 -118090.2623 0.0028 -4.0368
Dipole moment in unit cell = 0.0000 -0.0000 -5.0957 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 5 -118090.2642 -118090.2635 -118090.2635 0.0008 -4.0414
Dipole moment in unit cell = 0.0000 -0.0000 -5.0848 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 6 -118090.2643 -118090.2641 -118090.2641 0.0002 -4.0402
Dipole moment in unit cell = 0.0000 -0.0000 -5.0858 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2641
siesta: Atomic forces (eV/Ang):
1 0.254530 0.030787 0.068701
2 0.169542 -0.009533 0.022794
3 -0.078483 0.056910 -0.019516
4 0.210127 0.017896 -0.071487
5 0.077961 0.095899 -0.063151
6 0.078004 -0.060805 0.010924
7 -0.015460 -0.125132 -0.050971
8 -0.187120 -0.055768 0.020747
9 -0.104431 0.071002 0.071940
10 -0.046479 -0.069486 -0.036408
11 0.028392 0.192040 -0.005915
12 0.175817 0.218154 -0.198668
13 -0.037791 -0.127226 -0.149689
14 0.076496 0.346235 -0.112419
15 -0.009208 -0.101592 0.005462
16 0.133420 -0.050203 -0.062784
17 -0.009402 -0.056239 0.015566
18 -0.230066 0.005008 0.055044
19 0.014418 0.100851 -0.134776
20 -0.274191 0.054876 0.094037
21 -0.059813 0.045677 -0.105570
22 0.153788 -0.014903 0.103766
23 -0.005749 -0.041120 0.078229
24 -0.105939 -0.243683 -0.093849
25 -0.053963 0.077368 -0.151220
26 -0.108111 -0.090737 0.117320
27 0.126414 0.046702 -0.115293
28 0.008826 -0.101782 0.058289
29 -0.015580 0.014037 -0.064769
30 0.102120 -0.038585 -0.156368
31 -0.110688 -0.028595 0.040763
32 -0.097418 0.069289 -0.053455
33 0.034975 -0.147535 -0.053663
34 0.014367 0.069561 -0.111962
35 0.075204 -0.017156 0.116812
36 -0.008135 0.045561 -0.079118
37 -0.010720 -0.349769 0.022014
38 -0.004655 0.015416 -0.110911
39 -0.192301 0.066611 0.025721
40 0.020768 0.085677 -0.037880
41 0.060709 -0.265668 0.014336
42 -0.016746 -0.079369 -0.035515
43 -0.013927 0.348376 -0.041254
44 0.125151 -0.026466 0.159558
45 -0.061091 0.101131 0.029881
46 -0.031187 -0.024874 0.266064
47 0.101946 0.195343 -0.043842
48 0.172479 0.177903 0.026533
49 -0.008533 0.035031 0.037868
50 -0.004271 -0.056355 0.438020
51 -0.043397 0.121722 0.625383
52 0.014975 -0.086632 0.401349
53 0.040579 0.166479 0.633207
54 -0.008587 -0.107560 0.421549
55 0.031026 0.306689 0.957142
56 0.036705 -0.115109 0.130795
57 -0.042752 0.302291 0.929500
58 -0.057335 -0.120059 0.169761
59 0.008601 0.189881 0.604708
60 0.014905 -0.214630 1.029778
61 -0.003427 0.065482 0.080747
62 0.011448 0.059337 -0.157899
63 0.000745 0.067045 0.091087
64 -0.074289 -0.004199 -0.223873
65 0.012038 0.064577 0.110242
66 0.064312 -0.001101 -0.161426
67 -0.004354 -0.294208 -0.238769
68 -0.005157 0.202188 -0.102335
69 0.123214 -0.344609 -0.312998
70 0.000574 0.293596 -0.172396
71 -0.117758 -0.337207 -0.309518
72 0.010614 0.326420 -0.195540
73 -0.000415 0.009289 -0.054079
74 -0.004841 -0.009916 0.171420
75 0.007517 0.005510 -0.045734
76 0.022735 0.007574 0.117793
77 -0.002494 0.005651 -0.052581
78 -0.013894 0.003194 0.106886
79 0.002421 0.069211 0.082449
80 0.001490 -0.060349 0.055452
81 -0.012554 0.081056 0.097781
82 -0.004213 -0.064749 0.060524
83 0.011770 0.080074 0.108511
84 0.004552 -0.069419 0.073515
85 0.001586 -0.022801 0.093850
86 0.019277 0.094963 0.005896
87 -0.003282 -0.010059 0.100857
88 -0.004670 0.086599 0.027490
89 -0.000423 -0.025553 0.098474
90 -0.017504 0.092781 0.006107
91 0.008567 -0.044643 -0.160069
92 0.001658 0.015856 -0.116279
93 0.002097 -0.060160 -0.186313
94 0.003053 0.017125 -0.117032
95 -0.011558 -0.047507 -0.169603
96 -0.005254 0.020797 -0.114407
97 0.000551 0.035415 0.153342
98 0.001314 0.008267 0.183611
99 -0.000938 0.038129 0.155848
100 -0.003726 0.008011 0.189135
101 0.000974 0.037172 0.156325
102 0.003994 0.007735 0.190199
103 0.001793 -0.008225 0.046023
104 0.001726 -0.030399 0.017029
105 0.000914 -0.009844 0.038932
106 0.000380 -0.029719 0.014424
107 -0.002306 -0.008871 0.039528
108 -0.000879 -0.028984 0.017288
109 -0.001138 -0.169121 -0.162979
110 -0.002375 -0.166133 -0.185557
111 0.000776 -0.168328 -0.163052
112 0.002094 -0.165648 -0.184913
113 -0.000712 -0.167572 -0.163812
114 -0.000654 -0.164736 -0.189254
115 0.001760 0.051305 -0.208897
116 -0.000220 0.085814 -0.204929
117 -0.002317 0.051062 -0.208069
118 -0.001374 0.084064 -0.206287
119 0.000253 0.049499 -0.208059
120 -0.000278 0.083705 -0.203127
121 0.000223 0.072047 -0.344135
122 0.000535 0.060870 -0.336718
123 -0.000037 0.073596 -0.338101
124 0.000229 0.061352 -0.333204
125 -0.000282 0.071465 -0.352119
126 -0.000482 0.059522 -0.348127
127 -0.000035 -0.029052 -0.205184
128 0.000175 -0.031139 -0.206920
129 0.000030 -0.029721 -0.210055
130 -0.000042 -0.031559 -0.209165
131 0.000021 -0.027938 -0.196888
132 -0.000199 -0.029539 -0.195316
133 -0.190027 -0.122700 -0.376650
134 -0.248020 -0.065935 -0.344939
----------------------------------------
Tot -0.106004 0.569545 -0.843433
----------------------------------------
Max 1.029778
Res 0.160695 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.376650 constrained
Stress-tensor-Voigt (kbar): -17.56 -14.98 -6.23 -0.17 -0.08 0.04
(Free)E + p*V (eV/cell) -118047.4989
Target enthalpy (eV/cell) -118090.2641
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 1.991 0.478 0.035 0.190 0.255 0.138 0.107 0.061 0.144
0.160 0.106 0.067 0.117 0.132
134 1.984 0.475 0.035 0.189 0.255 0.138 0.107 0.061 0.144
0.159 0.107 0.066 0.116 0.132
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.801 -0.013 1.726 1.797 1.694 -0.093 -0.092 -0.083
0.004 0.005 0.003 0.005 0.009
2 6.792 1.856 -0.035 1.677 1.886 1.675 -0.086 -0.140 -0.072
0.007 0.007 0.005 0.007 0.006
3 6.780 1.846 -0.030 1.600 1.919 1.711 -0.061 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.761 1.810 -0.019 1.775 1.750 1.676 -0.094 -0.087 -0.078
0.008 0.006 0.004 0.003 0.005
5 6.783 1.848 -0.031 1.603 1.914 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.771 1.811 -0.020 1.774 1.754 1.690 -0.094 -0.088 -0.083
0.009 0.006 0.004 0.004 0.005
7 6.780 1.890 -0.054 1.713 1.802 1.723 -0.106 -0.113 -0.107
0.007 0.006 0.005 0.006 0.009
8 6.796 1.862 -0.039 1.675 1.902 1.674 -0.089 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.763 1.801 -0.013 1.723 1.800 1.696 -0.092 -0.093 -0.084
0.004 0.005 0.003 0.005 0.009
10 6.788 1.858 -0.035 1.679 1.880 1.672 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.793 1.849 -0.034 1.642 1.914 1.696 -0.073 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.772 1.760 0.006 1.759 1.745 1.698 -0.075 -0.067 -0.075
0.006 0.005 0.003 0.002 0.004
25 6.785 1.884 -0.051 1.740 1.732 1.760 -0.108 -0.106 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.809 1.860 -0.044 1.732 1.762 1.772 -0.094 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.789 1.884 -0.051 1.743 1.737 1.756 -0.109 -0.107 -0.099
0.008 0.007 0.007 0.006 0.006
28 6.810 1.860 -0.044 1.731 1.764 1.773 -0.095 -0.108 -0.105
0.006 0.007 0.005 0.008 0.007
29 6.813 1.861 -0.044 1.767 1.752 1.748 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.803 1.860 -0.043 1.733 1.750 1.776 -0.098 -0.104 -0.105
0.006 0.007 0.005 0.008 0.006
31 6.792 1.861 -0.041 1.728 1.772 1.737 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.768 1.883 -0.049 1.760 1.745 1.700 -0.100 -0.101 -0.099
0.007 0.005 0.006 0.005 0.007
33 6.789 1.861 -0.040 1.730 1.770 1.734 -0.095 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.761 1.882 -0.047 1.762 1.742 1.691 -0.101 -0.100 -0.097
0.007 0.005 0.006 0.005 0.007
35 6.790 1.863 -0.041 1.725 1.773 1.732 -0.093 -0.109 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.822 1.890 -0.061 1.798 1.794 1.715 -0.121 -0.115 -0.113
0.008 0.006 0.008 0.005 0.009
49 6.834 1.857 -0.046 1.783 1.740 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.764 1.760 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.820 1.856 -0.043 1.772 1.743 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.754 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.834 1.858 -0.046 1.780 1.751 1.775 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.753 1.759 -0.098 -0.107 -0.099
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.778 1.751 1.773 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.761 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.857 -0.042 1.768 1.741 1.761 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 1.731 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 11.231 0.426 0.223 1.977 1.978 1.975 1.990 1.963 0.010
0.006 0.007 0.002 0.005 0.247 0.221 0.202
14 11.188 0.352 0.239 1.971 1.980 1.975 1.976 1.972 0.006
0.004 0.008 0.007 0.006 0.201 0.238 0.252
15 11.230 0.430 0.222 1.977 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.219 0.201
16 11.189 0.354 0.242 1.972 1.981 1.975 1.975 1.970 0.006
0.004 0.008 0.008 0.006 0.199 0.238 0.252
17 11.156 0.360 0.224 1.977 1.977 1.975 1.983 1.968 0.008
0.007 0.008 0.005 0.007 0.229 0.228 0.201
18 11.200 0.357 0.267 1.971 1.981 1.974 1.973 1.964 0.006
0.004 0.009 0.009 0.005 0.183 0.238 0.259
19 11.193 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.230 0.233
20 11.150 0.156 0.360 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.229 0.240
21 11.195 0.365 0.223 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.005 0.007 0.233 0.231 0.234
22 11.149 0.155 0.361 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.229 0.240
23 11.191 0.379 0.214 1.973 1.982 1.973 1.984 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.225 0.229
24 11.123 0.445 0.198 1.977 1.985 1.973 1.979 1.970 0.010
0.003 0.003 0.006 0.011 0.206 0.135 0.224
37 11.224 0.360 0.246 1.981 1.980 1.970 1.977 1.977 0.003
0.004 0.006 0.006 0.005 0.228 0.241 0.240
38 11.194 0.377 0.214 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.235 0.226 0.227
39 11.224 0.389 0.220 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.239
40 11.203 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.227
41 11.222 0.386 0.221 1.977 1.979 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.230 0.232 0.238
42 11.204 0.385 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.227
43 11.227 0.425 0.198 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.245
44 11.208 0.348 0.250 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.239 0.220
45 11.208 0.398 0.204 1.977 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.224 0.238
46 11.231 0.423 0.196 1.979 1.980 1.976 1.980 1.975 0.006
0.006 0.008 0.006 0.006 0.232 0.238 0.219
47 11.230 0.427 0.197 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.226 0.246
48 11.213 0.354 0.245 1.979 1.977 1.971 1.981 1.976 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.221
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.155 0.317 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.228 0.230
63 11.173 0.335 0.233 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.172 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.231
65 11.173 0.336 0.233 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
66 11.171 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
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 0.233 0.231 0.225
68 11.175 0.346 0.228 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
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 0.234 0.233 0.224
70 11.175 0.340 0.232 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 11.177 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0257
* Maximum dynamic memory allocated = 443 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
0.49155077 0.43542297 0.37918388 2 1 O
0.48598961 0.91560614 0.37951426 2 2 O
0.98330544 0.15856697 0.38185161 2 3 O
1.00274562 0.66097032 0.38343514 2 4 O
0.65567476 0.16030148 0.38244312 2 5 O
0.63378839 0.66081542 0.38357602 2 6 O
0.81773024 0.44974884 0.37750525 2 7 O
0.81682414 0.89620235 0.37945576 2 8 O
0.14210894 0.43473214 0.37940596 2 9 O
0.15214789 0.91662806 0.37979226 2 10 O
0.32039799 0.17790666 0.37989754 2 11 O
0.31814943 0.65429160 0.39154773 2 12 O
0.65739224 0.32007301 0.37396673 3 13 Zn
0.64512511 0.83756371 0.36615237 3 14 Zn
0.97738372 0.31959162 0.37489133 3 15 Zn
0.99090359 0.84146890 0.36604894 3 16 Zn
0.31727780 0.33800232 0.36767902 3 17 Zn
0.31765242 0.85398305 0.36588478 3 18 Zn
0.48366508 0.08668556 0.37032724 3 19 Zn
0.66495420 0.52194832 0.34856404 3 20 Zn
0.15816161 0.08711991 0.37000569 3 21 Zn
-0.02826826 0.52189835 0.34861498 3 22 Zn
0.81777530 0.06889772 0.37181987 3 23 Zn
0.81818876 0.61563289 0.39484935 3 24 Zn
0.64980345 0.34804005 0.32796550 2 25 O
0.65237464 0.83865704 0.32352292 2 26 O
0.98319629 0.34720651 0.32813443 2 27 O
0.98310456 0.83840596 0.32350610 2 28 O
0.31860925 0.33930662 0.32462770 2 29 O
0.31764175 0.83084441 0.32371179 2 30 O
0.48355172 0.08862682 0.32426554 2 31 O
0.49515260 0.58972993 0.32687111 2 32 O
0.15259404 0.08883769 0.32419575 2 33 O
0.14057537 0.58723874 0.32658313 2 34 O
0.81713952 0.09277549 0.32497908 2 35 O
0.81697703 0.58226370 0.32224484 2 36 O
0.81704605 0.40274561 0.30741725 3 37 Zn
0.81799571 0.92885834 0.30988604 3 38 Zn
0.15334711 0.41713142 0.30940430 3 39 Zn
0.15168495 0.92254490 0.30982247 3 40 Zn
0.47837452 0.42230591 0.30943617 3 41 Zn
0.48352876 0.92203808 0.30990920 3 42 Zn
0.64990331 0.16966740 0.31075294 3 43 Zn
0.64780074 0.68097087 0.30683298 3 44 Zn
0.31850599 0.17124810 0.30953074 3 45 Zn
0.31683821 0.66895050 0.30971607 3 46 Zn
0.98508879 0.16940908 0.31113751 3 47 Zn
0.98516552 0.68027492 0.30720141 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
0.16173193 0.58678749 0.38419372 1 133 Al
0.47339279 0.58630380 0.38453383 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 76
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.4279 D
Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.3706 -118090.4257 -118090.4257 0.0283 -3.9732
Dipole moment in unit cell = 0.0000 -0.0000 -1.0490 D
Electric field for dipole correction = -0.000000 0.000000 0.000290 Ry/Bohr/e
siesta: 2 -118090.7386 -118090.2544 -118090.2545 0.0444 -4.1951
Dipole moment in unit cell = 0.0000 -0.0000 -4.9061 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 3 -118090.3518 -118090.4088 -118090.4102 0.0219 -4.1093
Dipole moment in unit cell = 0.0000 -0.0000 -4.9366 D
Electric field for dipole correction = -0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 4 -118090.3508 -118090.4080 -118090.4080 0.0216 -4.1053
Dipole moment in unit cell = 0.0000 -0.0000 -5.2289 D
Electric field for dipole correction = -0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 5 -118090.3466 -118090.3439 -118090.3439 0.0057 -4.0298
Dipole moment in unit cell = 0.0000 -0.0000 -5.1731 D
Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 6 -118090.3445 -118090.3415 -118090.3415 0.0043 -4.0455
Dipole moment in unit cell = 0.0000 -0.0000 -5.3085 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 7 -118090.3419 -118090.3346 -118090.3346 0.0018 -4.0481
Dipole moment in unit cell = 0.0000 -0.0000 -5.3058 D
Electric field for dipole correction = -0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 8 -118090.3413 -118090.3354 -118090.3354 0.0010 -4.0530
Dipole moment in unit cell = 0.0000 -0.0000 -5.3045 D
Electric field for dipole correction = -0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 9 -118090.3412 -118090.3359 -118090.3359 0.0015 -4.0527
Dipole moment in unit cell = 0.0000 -0.0000 -5.2955 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 10 -118090.3411 -118090.3382 -118090.3382 0.0004 -4.0511
Dipole moment in unit cell = 0.0000 -0.0000 -5.2957 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: E_KS(eV) = -118090.3383
siesta: Atomic forces (eV/Ang):
1 0.157368 -0.207126 -0.013995
2 -0.313386 0.030002 -0.054194
3 -0.056099 -0.159379 0.020615
4 -0.035976 -0.039250 -0.081753
5 0.056250 -0.133902 0.029681
6 -0.191339 -0.216626 -0.033735
7 0.035845 -0.054527 -0.093556
8 0.193732 -0.031824 0.059197
9 -0.015412 -0.037645 0.008299
10 -0.086261 0.015055 -0.038804
11 -0.022623 0.041075 -0.005829
12 -0.201254 0.032598 -0.283110
13 -0.052093 0.115491 0.019246
14 0.012246 0.155185 -0.101358
15 -0.049197 0.184971 -0.045738
16 0.011207 -0.056077 0.060026
17 0.040740 0.100132 -0.072409
18 0.207511 0.065841 0.151242
19 -0.001573 -0.006090 -0.119456
20 -0.157857 0.120974 0.068152
21 0.002188 0.000127 -0.033348
22 0.042632 0.006087 0.032372
23 0.081102 0.002157 0.047890
24 -0.000790 -0.071043 -0.131355
25 -0.071490 0.053560 -0.122876
26 0.033730 -0.104678 -0.114677
27 0.099749 0.056191 -0.112091
28 0.019266 -0.033664 -0.064948
29 -0.189458 0.071483 0.016916
30 -0.035770 0.182768 -0.011673
31 0.059226 0.008497 -0.035663
32 -0.138434 -0.116648 -0.027294
33 -0.031108 0.023814 -0.030365
34 0.070776 -0.034694 -0.007259
35 0.026199 0.028540 0.074189
36 0.053772 -0.161900 0.002021
37 0.037780 -0.019496 0.024874
38 -0.071648 0.019222 -0.065572
39 -0.059467 0.123974 -0.041070
40 0.037900 -0.027787 -0.062167
41 0.090378 -0.186024 -0.072267
42 0.012980 0.075777 -0.044723
43 -0.051481 0.263827 0.013874
44 0.132584 0.167183 0.041723
45 -0.063868 -0.149932 -0.054811
46 0.073277 -0.171193 -0.032887
47 0.067150 0.267184 -0.035611
48 0.040529 0.210234 -0.130840
49 -0.002911 0.006405 0.048189
50 -0.000439 -0.057041 0.443890
51 -0.064589 0.134040 0.675814
52 -0.002185 -0.088293 0.417211
53 0.056617 0.175091 0.680482
54 0.004294 -0.099612 0.427922
55 0.038014 0.307349 0.968238
56 0.024637 -0.108524 0.224640
57 -0.045834 0.298977 0.944404
58 -0.040221 -0.116021 0.243416
59 0.004357 0.203198 0.608211
60 0.004597 -0.233840 1.094824
61 -0.002303 0.061480 0.072311
62 0.005358 0.073018 -0.127458
63 -0.020933 0.052952 0.100046
64 -0.082189 0.015627 -0.215639
65 0.032807 0.058951 0.111924
66 0.079581 0.019138 -0.169431
67 -0.001199 -0.299501 -0.225741
68 0.000319 0.188711 -0.087422
69 0.126986 -0.340333 -0.331002
70 0.012904 0.281198 -0.176777
71 -0.127726 -0.325581 -0.326494
72 -0.008087 0.308624 -0.190791
73 -0.000505 0.010853 -0.045598
74 -0.003409 -0.013754 0.171790
75 0.010578 0.008285 -0.045848
76 0.023942 0.004221 0.109973
77 -0.005465 0.007087 -0.052192
78 -0.016323 -0.000388 0.101141
79 0.001290 0.070208 0.084135
80 0.000423 -0.057621 0.050009
81 -0.012855 0.078283 0.102269
82 -0.006719 -0.062701 0.060721
83 0.012810 0.076900 0.112498
84 0.008151 -0.066589 0.070912
85 0.004148 -0.022837 0.090847
86 0.021390 0.094106 0.007245
87 -0.002994 -0.010373 0.102360
88 -0.003914 0.086479 0.032574
89 -0.003284 -0.025557 0.095001
90 -0.020390 0.092562 0.009310
91 0.010129 -0.040911 -0.160977
92 0.003843 0.013740 -0.115512
93 0.001885 -0.057839 -0.187765
94 0.002116 0.012988 -0.118859
95 -0.012861 -0.043099 -0.169574
96 -0.006504 0.018497 -0.112592
97 0.000487 0.035648 0.153779
98 0.001155 0.008213 0.181836
99 -0.001532 0.038265 0.157283
100 -0.004187 0.008120 0.188689
101 0.001640 0.037315 0.157560
102 0.004641 0.007699 0.189342
103 0.001875 -0.008972 0.046885
104 0.001898 -0.029435 0.017428
105 0.001248 -0.010883 0.038712
106 0.000700 -0.028987 0.013801
107 -0.002747 -0.009813 0.039467
108 -0.001391 -0.028276 0.016881
109 -0.001479 -0.169886 -0.163242
110 -0.002776 -0.165667 -0.184803
111 0.001189 -0.169026 -0.163379
112 0.002630 -0.165152 -0.184311
113 -0.000794 -0.168055 -0.164659
114 -0.000793 -0.163996 -0.189080
115 0.002113 0.051799 -0.209290
116 0.000111 0.085488 -0.204991
117 -0.002755 0.051539 -0.208391
118 -0.001797 0.083679 -0.206143
119 0.000328 0.049929 -0.208055
120 -0.000187 0.083193 -0.202629
121 0.000314 0.071908 -0.343964
122 0.000638 0.060973 -0.336891
123 -0.000034 0.073520 -0.337846
124 0.000264 0.061460 -0.333245
125 -0.000400 0.071333 -0.351929
126 -0.000647 0.059607 -0.348264
127 -0.000022 -0.029126 -0.205243
128 0.000191 -0.031127 -0.207030
129 0.000033 -0.029754 -0.210112
130 -0.000039 -0.031517 -0.209263
131 0.000005 -0.028005 -0.196945
132 -0.000220 -0.029522 -0.195425
133 0.153514 0.142069 -0.240615
134 0.222491 0.317273 -0.364314
----------------------------------------
Tot 0.172540 1.192836 -1.070878
----------------------------------------
Max 1.094824
Res 0.160695 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.364314 constrained
Stress-tensor-Voigt (kbar): -17.40 -15.59 -6.03 0.07 -0.05 0.12
(Free)E + p*V (eV/cell) -118047.2963
Target enthalpy (eV/cell) -118090.3383
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 2.010 0.483 0.034 0.187 0.261 0.135 0.109 0.060 0.149
0.163 0.111 0.068 0.116 0.134
134 1.999 0.478 0.035 0.186 0.260 0.137 0.107 0.060 0.147
0.163 0.111 0.067 0.115 0.133
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.800 -0.013 1.732 1.800 1.691 -0.095 -0.092 -0.082
0.004 0.005 0.003 0.005 0.009
2 6.789 1.855 -0.034 1.677 1.885 1.674 -0.086 -0.141 -0.072
0.007 0.007 0.005 0.006 0.006
3 6.783 1.845 -0.030 1.601 1.919 1.713 -0.061 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.761 1.809 -0.018 1.770 1.751 1.681 -0.093 -0.087 -0.080
0.008 0.006 0.004 0.003 0.005
5 6.786 1.847 -0.031 1.605 1.915 1.716 -0.061 -0.145 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.761 1.808 -0.018 1.770 1.755 1.679 -0.093 -0.088 -0.079
0.009 0.006 0.004 0.003 0.005
7 6.779 1.890 -0.054 1.716 1.797 1.723 -0.106 -0.113 -0.107
0.007 0.006 0.005 0.006 0.009
8 6.797 1.861 -0.039 1.675 1.902 1.677 -0.089 -0.144 -0.075
0.007 0.006 0.004 0.006 0.005
9 6.763 1.799 -0.013 1.724 1.802 1.692 -0.092 -0.093 -0.083
0.004 0.005 0.003 0.005 0.009
10 6.788 1.857 -0.035 1.680 1.879 1.671 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.792 1.849 -0.033 1.640 1.913 1.698 -0.072 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.769 1.764 0.005 1.754 1.746 1.693 -0.077 -0.068 -0.072
0.007 0.005 0.003 0.002 0.005
25 6.788 1.884 -0.051 1.743 1.734 1.759 -0.109 -0.107 -0.100
0.008 0.007 0.007 0.006 0.006
26 6.809 1.860 -0.044 1.734 1.760 1.772 -0.095 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.789 1.885 -0.052 1.744 1.738 1.754 -0.109 -0.107 -0.098
0.008 0.007 0.007 0.006 0.006
28 6.811 1.860 -0.044 1.733 1.762 1.774 -0.095 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.811 1.861 -0.044 1.765 1.754 1.746 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.806 1.860 -0.043 1.731 1.755 1.778 -0.097 -0.105 -0.106
0.006 0.007 0.005 0.008 0.007
31 6.790 1.861 -0.040 1.727 1.770 1.736 -0.094 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.762 1.883 -0.048 1.763 1.731 1.699 -0.100 -0.097 -0.099
0.007 0.005 0.006 0.005 0.007
33 6.791 1.861 -0.041 1.727 1.772 1.737 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.759 1.881 -0.047 1.764 1.731 1.695 -0.101 -0.096 -0.097
0.007 0.005 0.006 0.005 0.007
35 6.788 1.863 -0.041 1.724 1.774 1.729 -0.093 -0.109 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.819 1.889 -0.060 1.798 1.793 1.712 -0.121 -0.115 -0.112
0.008 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.856 -0.043 1.772 1.742 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.742 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.766 1.758 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.753 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.832 1.857 -0.045 1.778 1.750 1.774 -0.108 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.777 1.750 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.762 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.807 1.856 -0.041 1.767 1.740 1.759 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 11.226 0.417 0.227 1.977 1.977 1.975 1.989 1.963 0.010
0.006 0.007 0.002 0.005 0.247 0.223 0.202
14 11.180 0.339 0.245 1.970 1.980 1.975 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.202 0.238 0.253
15 11.225 0.424 0.224 1.977 1.978 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.005 0.246 0.220 0.201
16 11.187 0.351 0.242 1.972 1.981 1.975 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.200 0.237 0.252
17 11.160 0.362 0.225 1.977 1.977 1.975 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.229 0.228 0.201
18 11.201 0.360 0.262 1.970 1.981 1.974 1.973 1.965 0.006
0.004 0.009 0.009 0.005 0.184 0.237 0.259
19 11.193 0.366 0.222 1.973 1.982 1.974 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.232
20 11.150 0.149 0.366 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.231 0.240
21 11.195 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.233 0.230 0.233
22 11.151 0.148 0.367 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.231 0.241
23 11.188 0.378 0.215 1.973 1.982 1.973 1.984 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.224 0.228
24 11.123 0.446 0.196 1.977 1.985 1.974 1.979 1.970 0.010
0.003 0.003 0.006 0.011 0.204 0.135 0.224
37 11.224 0.359 0.248 1.982 1.980 1.970 1.976 1.976 0.003
0.004 0.007 0.006 0.005 0.227 0.241 0.240
38 11.197 0.380 0.213 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.235 0.226 0.228
39 11.225 0.393 0.217 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.228 0.233 0.239
40 11.202 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.227
41 11.222 0.389 0.219 1.977 1.980 1.975 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.229 0.233 0.238
42 11.202 0.384 0.211 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
43 11.232 0.431 0.196 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.246
44 11.209 0.349 0.249 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.239 0.220
45 11.207 0.398 0.204 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.227 0.224 0.238
46 11.226 0.416 0.200 1.979 1.979 1.976 1.980 1.975 0.006
0.006 0.008 0.006 0.006 0.232 0.238 0.219
47 11.232 0.430 0.196 1.975 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.227 0.247
48 11.210 0.351 0.247 1.979 1.977 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.220
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.155 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.227 0.230
63 11.173 0.336 0.233 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 11.173 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.232
65 11.173 0.337 0.233 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
66 11.172 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.232 0.232
67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.224
68 11.175 0.347 0.227 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
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 11.184 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 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 444 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
0.49252397 0.43588975 0.37940789 2 1 O
0.48811022 0.91536315 0.37942551 2 2 O
0.98271318 0.15906034 0.38149409 2 3 O
1.00324610 0.66185355 0.38294262 2 4 O
0.65556994 0.16164416 0.38199565 2 5 O
0.63524263 0.66096441 0.38326045 2 6 O
0.81767179 0.44830483 0.37733609 2 7 O
0.81515151 0.89670126 0.37951002 2 8 O
0.14130283 0.43462778 0.37976039 2 9 O
0.15163608 0.91640089 0.37969274 2 10 O
0.32025919 0.17877560 0.37985781 2 11 O
0.31862224 0.65879074 0.38947695 2 12 O
0.65534256 0.31934587 0.37319403 3 13 Zn
0.64621655 0.83806697 0.36610012 3 14 Zn
0.97911907 0.31857025 0.37460339 3 15 Zn
0.99028672 0.84038678 0.36605909 3 16 Zn
0.31692592 0.33773656 0.36782580 3 17 Zn
0.31617924 0.85288134 0.36587054 3 18 Zn
0.48348386 0.08688848 0.37022592 3 19 Zn
0.66676086 0.52186417 0.34865975 3 20 Zn
0.15749294 0.08722377 0.36982220 3 21 Zn
-0.03042432 0.52146002 0.34870013 3 22 Zn
0.81678232 0.06848000 0.37193083 3 23 Zn
0.81797964 0.61402347 0.39495838 3 24 Zn
0.64948415 0.34779254 0.32779223 2 25 O
0.65105046 0.83845776 0.32404761 2 26 O
0.98336157 0.34632084 0.32815795 2 27 O
0.98312471 0.83766925 0.32391713 2 28 O
0.31890340 0.34085804 0.32433410 2 29 O
0.31875648 0.82907304 0.32344010 2 30 O
0.48135157 0.08824356 0.32440277 2 31 O
0.49488961 0.59156779 0.32772868 2 32 O
0.15403330 0.08691358 0.32409221 2 33 O
0.13992453 0.58861965 0.32717804 2 34 O
0.81734112 0.09170578 0.32493490 2 35 O
0.81641685 0.58300863 0.32157293 2 36 O
0.81671690 0.39834107 0.30731554 3 37 Zn
0.81816819 0.92782768 0.30980252 3 38 Zn
0.15002742 0.41867563 0.30951895 3 39 Zn
0.15181643 0.92233182 0.30988497 3 40 Zn
0.47929707 0.42267332 0.30957815 3 41 Zn
0.48332167 0.92080723 0.30999177 3 42 Zn
0.64946640 0.16884299 0.31062350 3 43 Zn
0.64825433 0.68014081 0.30714772 3 44 Zn
0.31840829 0.17347547 0.30966108 3 45 Zn
0.31617536 0.66908727 0.31025365 3 46 Zn
0.98579506 0.16751030 0.31110496 3 47 Zn
0.98611132 0.68019450 0.30741736 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
0.16155387 0.58733888 0.38227430 1 133 Al
0.47089978 0.58651221 0.38273946 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 77
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.8129 D
Electric field for dipole correction = -0.000000 0.000000 0.001883 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.3126 -118090.4284 -118090.4284 0.0422 -3.9836
Dipole moment in unit cell = 0.0000 -0.0000 -0.9708 D
Electric field for dipole correction = -0.000000 0.000000 0.000268 Ry/Bohr/e
siesta: 2 -118090.8226 -118090.1145 -118090.1146 0.0568 -4.2022
Dipole moment in unit cell = 0.0000 -0.0000 -4.8700 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 3 -118090.2818 -118090.3764 -118090.3794 0.0261 -4.1611
Dipole moment in unit cell = 0.0000 -0.0000 -4.9259 D
Electric field for dipole correction = -0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: 4 -118090.2792 -118090.3758 -118090.3758 0.0258 -4.1544
Dipole moment in unit cell = 0.0000 -0.0000 -5.5728 D
Electric field for dipole correction = -0.000000 0.000000 0.001540 Ry/Bohr/e
siesta: 5 -118090.2659 -118090.2561 -118090.2561 0.0081 -4.0344
Dipole moment in unit cell = 0.0000 -0.0000 -5.5203 D
Electric field for dipole correction = -0.000000 0.000000 0.001526 Ry/Bohr/e
siesta: 6 -118090.2648 -118090.2544 -118090.2544 0.0078 -4.0433
Dipole moment in unit cell = 0.0000 -0.0000 -5.6005 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 7 -118090.2574 -118090.2410 -118090.2410 0.0030 -4.0637
Dipole moment in unit cell = 0.0000 -0.0000 -5.6037 D
Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e
siesta: 8 -118090.2567 -118090.2421 -118090.2421 0.0023 -4.0667
Dipole moment in unit cell = 0.0000 -0.0000 -5.6115 D
Electric field for dipole correction = -0.000000 0.000000 0.001551 Ry/Bohr/e
siesta: 9 -118090.2558 -118090.2441 -118090.2441 0.0022 -4.0667
Dipole moment in unit cell = 0.0000 -0.0000 -5.6048 D
Electric field for dipole correction = -0.000000 0.000000 0.001549 Ry/Bohr/e
siesta: 10 -118090.2556 -118090.2489 -118090.2489 0.0006 -4.0642
Dipole moment in unit cell = 0.0000 -0.0000 -5.6018 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 11 -118090.2557 -118090.2496 -118090.2496 0.0006 -4.0644
Dipole moment in unit cell = 0.0000 -0.0000 -5.6067 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: 12 -118090.2557 -118090.2527 -118090.2527 0.0003 -4.0643
Dipole moment in unit cell = 0.0000 -0.0000 -5.6069 D
Electric field for dipole correction = -0.000000 0.000000 0.001550 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2528
siesta: Atomic forces (eV/Ang):
1 -0.014909 -0.493755 -0.105003
2 -0.939850 0.100504 -0.139040
3 -0.028939 -0.504202 0.056549
4 -0.350452 -0.174242 -0.088701
5 0.028544 -0.504805 0.158948
6 -0.528018 -0.423083 -0.151556
7 0.105466 0.045990 -0.148062
8 0.751875 0.005845 0.144113
9 0.126575 -0.087883 -0.105337
10 -0.146611 0.141188 -0.044888
11 -0.091351 -0.198247 -0.001259
12 -0.717246 -0.157584 -0.378945
13 -0.166710 0.534252 0.182379
14 -0.056659 -0.146922 -0.061060
15 -0.015454 0.633750 -0.091535
16 -0.176080 0.020348 0.240969
17 0.106676 0.357829 -0.185754
18 0.814088 0.087085 0.271814
19 -0.019731 -0.164517 -0.083275
20 0.126415 0.222654 0.041642
21 0.062079 -0.068707 0.087525
22 -0.323579 0.019250 -0.065781
23 0.203235 0.093120 0.003702
24 0.129968 0.114465 -0.205953
25 -0.096537 0.018825 -0.088824
26 0.238610 -0.138325 -0.510754
27 0.051926 0.066071 -0.113448
28 0.034760 0.058395 -0.285383
29 -0.433622 0.169521 0.145352
30 -0.232972 0.588520 0.197311
31 0.282377 0.056762 -0.146883
32 -0.194743 -0.330886 0.094277
33 -0.114261 0.312388 0.008112
34 0.161661 -0.213222 0.208128
35 -0.045114 0.093339 0.015492
36 0.169111 -0.443392 0.201417
37 0.136296 0.236046 0.016298
38 -0.181434 -0.039533 0.034063
39 0.498497 0.124979 -0.152352
40 0.060430 -0.208165 -0.106945
41 0.121711 -0.067562 -0.201938
42 0.061933 0.366030 -0.055069
43 -0.096725 0.121373 0.072425
44 0.111638 0.465647 -0.146929
45 -0.072782 -0.473752 -0.149909
46 0.193728 -0.447996 -0.257163
47 0.035902 0.147620 -0.019775
48 -0.147637 0.267816 -0.366209
49 0.005392 -0.039655 0.074826
50 0.005476 -0.058862 0.450268
51 -0.098147 0.154116 0.754128
52 -0.026514 -0.091543 0.440422
53 0.080406 0.188187 0.748638
54 0.022102 -0.088763 0.438685
55 0.047968 0.308833 0.983201
56 0.005416 -0.100773 0.352844
57 -0.050198 0.293591 0.966024
58 -0.013252 -0.111015 0.348444
59 -0.001695 0.223309 0.614582
60 -0.010496 -0.261598 1.175628
61 -0.000445 0.055528 0.060077
62 -0.004373 0.092682 -0.084605
63 -0.052191 0.032275 0.112643
64 -0.092299 0.043551 -0.207319
65 0.062307 0.050686 0.113840
66 0.102402 0.047798 -0.183064
67 0.002626 -0.306235 -0.204756
68 0.008179 0.169022 -0.065933
69 0.132202 -0.333716 -0.357413
70 0.030653 0.264437 -0.183867
71 -0.141367 -0.307735 -0.350789
72 -0.035000 0.282822 -0.183190
73 -0.000612 0.013006 -0.032835
74 -0.001246 -0.019182 0.173545
75 0.014826 0.012484 -0.045471
76 0.025940 -0.000862 0.099140
77 -0.009655 0.009235 -0.051095
78 -0.020113 -0.005781 0.093343
79 -0.000344 0.071574 0.087540
80 -0.001065 -0.053386 0.042499
81 -0.013140 0.074323 0.109070
82 -0.010638 -0.059770 0.061549
83 0.014142 0.072288 0.118737
84 0.013559 -0.062584 0.067483
85 0.007892 -0.022963 0.085991
86 0.024541 0.092884 0.008624
87 -0.002619 -0.010987 0.103985
88 -0.002769 0.086433 0.039671
89 -0.007421 -0.025634 0.089373
90 -0.024684 0.092286 0.013516
91 0.012324 -0.035521 -0.162638
92 0.007161 0.010715 -0.114619
93 0.001594 -0.054562 -0.190140
94 0.000703 0.007057 -0.121816
95 -0.014708 -0.036685 -0.169853
96 -0.008419 0.015125 -0.110127
97 0.000340 0.035945 0.154529
98 0.000921 0.008023 0.179355
99 -0.002420 0.038419 0.159436
100 -0.004863 0.008175 0.188149
101 0.002644 0.037484 0.159435
102 0.005573 0.007561 0.188267
103 0.001992 -0.010092 0.048295
104 0.002147 -0.027995 0.018139
105 0.001787 -0.012385 0.038479
106 0.001181 -0.027860 0.012972
107 -0.003410 -0.011135 0.039482
108 -0.002154 -0.027210 0.016363
109 -0.001954 -0.170885 -0.163644
110 -0.003385 -0.164878 -0.183700
111 0.001779 -0.169931 -0.163850
112 0.003439 -0.164332 -0.183469
113 -0.000905 -0.168635 -0.165941
114 -0.000990 -0.162823 -0.188827
115 0.002655 0.052386 -0.209930
116 0.000606 0.084902 -0.205138
117 -0.003405 0.052105 -0.208929
118 -0.002422 0.082999 -0.205979
119 0.000437 0.050443 -0.208101
120 -0.000062 0.082314 -0.201899
121 0.000457 0.071722 -0.343749
122 0.000815 0.061125 -0.337147
123 0.000001 0.073425 -0.337452
124 0.000289 0.061619 -0.333306
125 -0.000605 0.071168 -0.351662
126 -0.000870 0.059759 -0.348493
127 -0.000005 -0.029210 -0.205233
128 0.000220 -0.031083 -0.207099
129 0.000037 -0.029770 -0.210098
130 -0.000034 -0.031426 -0.209315
131 -0.000017 -0.028079 -0.196931
132 -0.000254 -0.029469 -0.195494
133 0.577525 0.465865 -0.120089
134 0.869017 0.792132 -0.402207
----------------------------------------
Tot 0.852595 1.759639 -1.153214
----------------------------------------
Max 1.175628
Res 0.228037 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.939850 constrained
Stress-tensor-Voigt (kbar): -17.25 -16.36 -5.75 0.40 0.05 0.22
(Free)E + p*V (eV/cell) -118046.8435
Target enthalpy (eV/cell) -118090.2528
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 2.042 0.493 0.034 0.183 0.267 0.131 0.113 0.060 0.156
0.167 0.116 0.071 0.115 0.137
134 2.023 0.485 0.034 0.183 0.266 0.135 0.109 0.059 0.151
0.168 0.116 0.070 0.114 0.134
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.797 -0.012 1.737 1.802 1.686 -0.097 -0.092 -0.081
0.004 0.005 0.003 0.005 0.009
2 6.785 1.854 -0.033 1.677 1.882 1.674 -0.085 -0.141 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.787 1.844 -0.030 1.604 1.919 1.715 -0.059 -0.145 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.759 1.808 -0.017 1.762 1.753 1.688 -0.092 -0.087 -0.081
0.008 0.006 0.004 0.003 0.005
5 6.791 1.845 -0.031 1.608 1.915 1.719 -0.060 -0.145 -0.090
0.006 0.006 0.004 0.006 0.007
6 6.746 1.806 -0.015 1.764 1.754 1.664 -0.092 -0.088 -0.073
0.008 0.006 0.004 0.003 0.005
7 6.777 1.891 -0.054 1.720 1.791 1.722 -0.107 -0.111 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.800 1.860 -0.039 1.675 1.902 1.681 -0.089 -0.144 -0.075
0.007 0.006 0.004 0.006 0.005
9 6.759 1.796 -0.011 1.721 1.805 1.687 -0.091 -0.094 -0.081
0.004 0.005 0.003 0.005 0.009
10 6.787 1.856 -0.034 1.682 1.878 1.671 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.791 1.849 -0.033 1.637 1.911 1.700 -0.070 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.765 1.770 0.003 1.746 1.750 1.687 -0.079 -0.068 -0.067
0.007 0.005 0.004 0.002 0.005
25 6.792 1.883 -0.052 1.748 1.737 1.757 -0.110 -0.107 -0.099
0.008 0.007 0.007 0.007 0.006
26 6.810 1.860 -0.044 1.737 1.757 1.772 -0.096 -0.106 -0.105
0.006 0.008 0.006 0.008 0.006
27 6.790 1.885 -0.052 1.745 1.740 1.752 -0.110 -0.108 -0.097
0.008 0.007 0.008 0.007 0.006
28 6.812 1.860 -0.044 1.736 1.759 1.775 -0.095 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.808 1.860 -0.043 1.760 1.757 1.744 -0.102 -0.106 -0.096
0.007 0.008 0.005 0.007 0.006
30 6.812 1.859 -0.043 1.729 1.763 1.780 -0.095 -0.107 -0.107
0.006 0.008 0.005 0.008 0.007
31 6.786 1.861 -0.040 1.726 1.767 1.736 -0.094 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.753 1.881 -0.047 1.768 1.712 1.698 -0.101 -0.090 -0.098
0.007 0.005 0.006 0.005 0.007
33 6.793 1.861 -0.041 1.724 1.774 1.741 -0.093 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.756 1.880 -0.047 1.769 1.715 1.700 -0.101 -0.091 -0.098
0.007 0.005 0.006 0.005 0.007
35 6.785 1.864 -0.041 1.723 1.774 1.724 -0.093 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.815 1.888 -0.059 1.797 1.791 1.706 -0.120 -0.114 -0.110
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.765 1.757 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.818 1.856 -0.042 1.772 1.739 1.770 -0.105 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.766 1.757 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.856 -0.042 1.771 1.741 1.769 -0.104 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.747 1.751 1.761 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.776 1.750 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.751 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.776 1.749 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.751 1.762 1.760 -0.100 -0.108 -0.101
0.006 0.007 0.006 0.008 0.007
60 6.803 1.856 -0.040 1.764 1.740 1.756 -0.101 -0.105 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 -0.101 -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 1.787 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 1.787 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 1.787 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 1.729 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 1.731 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 11.219 0.405 0.232 1.977 1.977 1.975 1.989 1.962 0.009
0.006 0.007 0.002 0.005 0.247 0.224 0.202
14 11.169 0.319 0.255 1.970 1.979 1.973 1.974 1.971 0.006
0.004 0.008 0.007 0.006 0.204 0.239 0.253
15 11.218 0.415 0.228 1.977 1.978 1.974 1.990 1.961 0.010
0.006 0.007 0.002 0.005 0.245 0.220 0.201
16 11.183 0.346 0.242 1.971 1.981 1.974 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.202 0.236 0.252
17 11.166 0.365 0.227 1.977 1.977 1.975 1.983 1.966 0.009
0.007 0.008 0.004 0.007 0.230 0.229 0.202
18 11.201 0.364 0.257 1.970 1.981 1.974 1.973 1.967 0.007
0.004 0.009 0.009 0.006 0.187 0.235 0.260
19 11.194 0.368 0.221 1.973 1.982 1.974 1.982 1.972 0.007
0.004 0.007 0.004 0.007 0.235 0.229 0.231
20 11.152 0.139 0.374 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.242 0.233 0.241
21 11.195 0.368 0.221 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.234 0.229 0.233
22 11.155 0.139 0.375 1.979 1.979 1.983 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.242 0.234 0.242
23 11.184 0.375 0.216 1.973 1.982 1.972 1.984 1.971 0.007
0.005 0.007 0.003 0.008 0.230 0.223 0.227
24 11.123 0.448 0.195 1.977 1.985 1.975 1.979 1.971 0.009
0.003 0.002 0.006 0.011 0.202 0.134 0.225
37 11.224 0.358 0.251 1.982 1.979 1.970 1.976 1.975 0.003
0.004 0.007 0.006 0.005 0.226 0.242 0.240
38 11.201 0.386 0.211 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.226 0.228
39 11.228 0.399 0.214 1.978 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.226 0.234 0.239
40 11.201 0.383 0.212 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.228 0.226
41 11.224 0.393 0.217 1.976 1.980 1.975 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.228 0.233 0.238
42 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.227
43 11.239 0.440 0.192 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.227 0.248
44 11.209 0.350 0.247 1.979 1.977 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.239 0.220
45 11.206 0.397 0.204 1.976 1.978 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.237
46 11.219 0.406 0.206 1.980 1.979 1.976 1.980 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.237 0.217
47 11.236 0.434 0.196 1.975 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.227 0.248
48 11.207 0.346 0.249 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.005 0.242 0.240 0.219
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.226 0.230
63 11.172 0.336 0.233 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 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.232
65 11.173 0.337 0.232 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
66 11.175 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
67 11.172 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.224
68 11.175 0.347 0.227 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
69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.234 0.225
72 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.231
89 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 0.230 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 11.184 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 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 446 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
0.49170252 0.43549575 0.37921881 2 1 O
0.48632026 0.91556825 0.37950042 2 2 O
0.98321309 0.15864390 0.38179586 2 3 O
1.00282366 0.66110804 0.38335834 2 4 O
0.65565841 0.16051084 0.38237335 2 5 O
0.63401514 0.66083866 0.38352681 2 6 O
0.81772112 0.44952368 0.37747887 2 7 O
0.81656334 0.89628014 0.37946422 2 8 O
0.14198325 0.43471586 0.37946122 2 9 O
0.15206808 0.91659264 0.37977675 2 10 O
0.32037635 0.17804215 0.37989135 2 11 O
0.31822315 0.65499313 0.39122484 2 12 O
0.65707264 0.31995963 0.37384624 3 13 Zn
0.64529529 0.83764218 0.36614422 3 14 Zn
0.97765430 0.31943236 0.37484643 3 15 Zn
0.99080741 0.84130017 0.36605052 3 16 Zn
0.31722293 0.33796088 0.36770190 3 17 Zn
0.31742271 0.85381126 0.36588256 3 18 Zn
0.48363682 0.08671720 0.37031145 3 19 Zn
0.66523591 0.52193520 0.34857896 3 20 Zn
0.15805735 0.08713610 0.36997707 3 21 Zn
-0.02860444 0.52183000 0.34862826 3 22 Zn
0.81762047 0.06883259 0.37183717 3 23 Zn
0.81815616 0.61538194 0.39486635 3 24 Zn
0.64975367 0.34800146 0.32793848 2 25 O
0.65216817 0.83862597 0.32360473 2 26 O
0.98322206 0.34706841 0.32813809 2 27 O
0.98310770 0.83829109 0.32357019 2 28 O
0.31865512 0.33954853 0.32458192 2 29 O
0.31781556 0.83056821 0.32366943 2 30 O
0.48320866 0.08856706 0.32428694 2 31 O
0.49511160 0.59001650 0.32700483 2 32 O
0.15281846 0.08853767 0.32417961 2 33 O
0.14047389 0.58745406 0.32667590 2 34 O
0.81717096 0.09260869 0.32497219 2 35 O
0.81688968 0.58237986 0.32214007 2 36 O
0.81699472 0.40205883 0.30740139 3 37 Zn
0.81802261 0.92869763 0.30987301 3 38 Zn
0.15282949 0.41737220 0.30942218 3 39 Zn
0.15170545 0.92251168 0.30983222 3 40 Zn
0.47851837 0.42236320 0.30945831 3 41 Zn
0.48349647 0.92184616 0.30992208 3 42 Zn
0.64983519 0.16953886 0.31073276 3 43 Zn
0.64787147 0.68084144 0.30688205 3 44 Zn
0.31849076 0.17159540 0.30955106 3 45 Zn
0.31673486 0.66897182 0.30979989 3 46 Zn
0.98519892 0.16911301 0.31113244 3 47 Zn
0.98531299 0.68026238 0.30723508 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
0.16170416 0.58687346 0.38389443 1 133 Al
0.47300406 0.58633630 0.38425404 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 78
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -3.3676 D
Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.4465 -118090.0685 -118090.0685 0.0386 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -12.7433 D
Electric field for dipole correction = -0.000000 0.000000 0.003522 Ry/Bohr/e
siesta: 2 -118091.9131 -118089.9654 -118089.9654 0.5316 -3.4228
Dipole moment in unit cell = 0.0000 -0.0000 -4.2650 D
Electric field for dipole correction = -0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 3 -118090.3850 -118090.0958 -118090.1367 0.0342 -4.1356
Dipole moment in unit cell = 0.0000 -0.0000 -5.5297 D
Electric field for dipole correction = -0.000000 0.000000 0.001528 Ry/Bohr/e
siesta: 4 -118090.3497 -118090.1231 -118090.1231 0.0278 -4.0149
Dipole moment in unit cell = 0.0000 -0.0000 -5.4862 D
Electric field for dipole correction = -0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 5 -118090.3474 -118090.1390 -118090.1390 0.0258 -4.0243
Dipole moment in unit cell = 0.0000 -0.0000 -5.4353 D
Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 6 -118090.3490 -118090.2834 -118090.2834 0.0071 -4.0785
Dipole moment in unit cell = 0.0000 -0.0000 -5.2870 D
Electric field for dipole correction = -0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 7 -118090.3451 -118090.3170 -118090.3170 0.0033 -4.0751
Dipole moment in unit cell = 0.0000 -0.0000 -5.3118 D
Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e
siesta: 8 -118090.3438 -118090.3247 -118090.3247 0.0021 -4.0600
Dipole moment in unit cell = 0.0000 -0.0000 -5.3305 D
Electric field for dipole correction = -0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 9 -118090.3425 -118090.3346 -118090.3346 0.0019 -4.0540
Dipole moment in unit cell = 0.0000 -0.0000 -5.3331 D
Electric field for dipole correction = -0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 10 -118090.3426 -118090.3354 -118090.3354 0.0019 -4.0527
Dipole moment in unit cell = 0.0000 -0.0000 -5.3467 D
Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: 11 -118090.3423 -118090.3384 -118090.3384 0.0004 -4.0539
Dipole moment in unit cell = 0.0000 -0.0000 -5.3473 D
Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: E_KS(eV) = -118090.3389
siesta: Atomic forces (eV/Ang):
1 0.132393 -0.258685 -0.031109
2 -0.420162 0.037038 -0.070049
3 -0.053152 -0.210023 0.030048
4 -0.087196 -0.058798 -0.084624
5 0.052430 -0.189285 0.051949
6 -0.252113 -0.249054 -0.049245
7 0.046933 -0.042494 -0.100232
8 0.281505 -0.026407 0.069871
9 0.007348 -0.052756 -0.008324
10 -0.096943 0.032850 -0.039422
11 -0.034090 0.004753 -0.003760
12 -0.283565 -0.007675 -0.312110
13 -0.072105 0.173440 0.074716
14 -0.000462 0.112644 -0.097573
15 -0.049385 0.250945 -0.053121
16 -0.017286 -0.049222 0.090000
17 0.050227 0.142411 -0.091632
18 0.313084 0.079267 0.170591
19 -0.005523 -0.029661 -0.116297
20 -0.126328 0.143199 0.059928
21 0.013991 -0.009449 -0.016040
22 0.007588 0.011363 0.015658
23 0.098224 0.025230 0.038682
24 0.023207 -0.033863 -0.143909
25 -0.074584 0.046984 -0.116723
26 0.065976 -0.110688 -0.171669
27 0.090795 0.056810 -0.111877
28 0.023301 -0.019689 -0.096830
29 -0.229849 0.084503 0.035634
30 -0.068608 0.238085 0.021696
31 0.097954 0.016488 -0.053850
32 -0.148344 -0.155044 -0.013184
33 -0.044683 0.068158 -0.025941
34 0.083204 -0.059517 0.019528
35 0.014427 0.038431 0.065844
36 0.069882 -0.206886 0.029009
37 0.053165 0.112978 0.032343
38 -0.086896 0.012075 -0.048283
39 0.013842 0.127667 -0.060572
40 0.040599 -0.054164 -0.068137
41 0.095702 -0.167828 -0.090764
42 0.026047 0.126754 -0.051863
43 -0.058442 0.246475 0.026882
44 0.130861 0.209880 0.019798
45 -0.061749 -0.222822 -0.070926
46 0.095668 -0.207098 -0.088479
47 0.065040 0.273992 -0.031821
48 0.010493 0.218901 -0.167182
49 -0.001722 -0.001282 0.051958
50 0.000857 -0.057603 0.443733
51 -0.070243 0.136922 0.688221
52 -0.005203 -0.088459 0.421674
53 0.060465 0.176549 0.691919
54 0.005900 -0.098106 0.430120
55 0.039276 0.308148 0.970100
56 0.021844 -0.107696 0.246228
57 -0.046142 0.298148 0.947818
58 -0.036213 -0.115601 0.261124
59 0.003358 0.206672 0.609957
60 0.002299 -0.237856 1.110965
61 -0.002164 0.060316 0.070380
62 0.003906 0.076461 -0.120734
63 -0.025580 0.049621 0.101583
64 -0.084136 0.020334 -0.215012
65 0.037323 0.057566 0.111568
66 0.083359 0.023867 -0.172432
67 -0.000467 -0.300732 -0.223146
68 0.001623 0.185656 -0.085016
69 0.127660 -0.339539 -0.335630
70 0.015650 0.278657 -0.178332
71 -0.129737 -0.323023 -0.330879
72 -0.012358 0.304973 -0.189988
73 -0.000516 0.011166 -0.043031
74 -0.003091 -0.014644 0.172981
75 0.011219 0.009009 -0.045401
76 0.024378 0.003234 0.108779
77 -0.006101 0.007461 -0.051564
78 -0.017041 -0.001463 0.100312
79 0.001022 0.070410 0.085395
80 0.000240 -0.056785 0.049173
81 -0.012839 0.077748 0.103859
82 -0.007559 -0.062188 0.061190
83 0.012987 0.076223 0.114017
84 0.009190 -0.065970 0.070771
85 0.004770 -0.022905 0.089602
86 0.021915 0.093930 0.007052
87 -0.002935 -0.010545 0.102175
88 -0.003738 0.086548 0.033424
89 -0.003971 -0.025598 0.093639
90 -0.021087 0.092532 0.009543
91 0.010493 -0.040031 -0.161582
92 0.004436 0.013254 -0.115620
93 0.001828 -0.057278 -0.188506
94 0.001885 0.012032 -0.119649
95 -0.013159 -0.042082 -0.169950
96 -0.006874 0.017934 -0.112455
97 0.000432 0.035651 0.154008
98 0.001115 0.008099 0.181559
99 -0.001715 0.038239 0.157794
100 -0.004294 0.008053 0.188737
101 0.001825 0.037299 0.158020
102 0.004812 0.007614 0.189304
103 0.001888 -0.009129 0.047241
104 0.001951 -0.029135 0.017661
105 0.001342 -0.011087 0.038769
106 0.000786 -0.028739 0.013739
107 -0.002876 -0.009985 0.039561
108 -0.001524 -0.028043 0.016887
109 -0.001547 -0.169927 -0.163273
110 -0.002893 -0.165411 -0.184595
111 0.001275 -0.169057 -0.163424
112 0.002775 -0.164898 -0.184162
113 -0.000813 -0.168025 -0.164865
114 -0.000820 -0.163692 -0.188990
115 0.002203 0.051774 -0.209429
116 0.000202 0.085256 -0.205038
117 -0.002866 0.051502 -0.208506
118 -0.001907 0.083428 -0.206136
119 0.000345 0.049903 -0.208063
120 -0.000170 0.082908 -0.202508
121 0.000341 0.071904 -0.343891
122 0.000659 0.061003 -0.336908
123 -0.000026 0.073519 -0.337733
124 0.000260 0.061496 -0.333202
125 -0.000433 0.071331 -0.351860
126 -0.000677 0.059662 -0.348269
127 -0.000020 -0.029141 -0.205223
128 0.000201 -0.031110 -0.207027
129 0.000033 -0.029750 -0.210092
130 -0.000039 -0.031490 -0.209258
131 0.000003 -0.028019 -0.196924
132 -0.000230 -0.029502 -0.195422
133 0.223572 0.194585 -0.213684
134 0.329569 0.397700 -0.353674
----------------------------------------
Tot 0.280169 1.390982 -1.061912
----------------------------------------
Max 1.110965
Res 0.167378 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.420162 constrained
Stress-tensor-Voigt (kbar): -17.37 -15.72 -6.01 0.12 -0.03 0.14
(Free)E + p*V (eV/cell) -118047.2198
Target enthalpy (eV/cell) -118090.3389
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 2.015 0.484 0.034 0.186 0.262 0.135 0.109 0.060 0.150
0.164 0.112 0.068 0.116 0.134
134 2.002 0.479 0.035 0.185 0.261 0.136 0.108 0.060 0.148
0.164 0.112 0.068 0.115 0.133
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.800 -0.013 1.733 1.800 1.691 -0.095 -0.092 -0.082
0.004 0.005 0.003 0.005 0.009
2 6.788 1.855 -0.034 1.677 1.884 1.674 -0.086 -0.140 -0.072
0.007 0.007 0.005 0.006 0.006
3 6.783 1.845 -0.030 1.602 1.919 1.713 -0.060 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.761 1.809 -0.018 1.769 1.752 1.682 -0.093 -0.087 -0.080
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.606 1.915 1.717 -0.061 -0.145 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.758 1.808 -0.017 1.769 1.755 1.676 -0.093 -0.088 -0.078
0.009 0.006 0.004 0.003 0.005
7 6.779 1.890 -0.054 1.717 1.796 1.722 -0.107 -0.112 -0.107
0.007 0.006 0.005 0.006 0.009
8 6.798 1.861 -0.039 1.675 1.902 1.677 -0.089 -0.144 -0.075
0.007 0.006 0.004 0.006 0.005
9 6.763 1.799 -0.012 1.724 1.803 1.691 -0.092 -0.093 -0.082
0.004 0.005 0.003 0.005 0.009
10 6.788 1.857 -0.035 1.681 1.879 1.671 -0.086 -0.139 -0.071
0.007 0.007 0.005 0.007 0.006
11 6.792 1.849 -0.033 1.640 1.912 1.698 -0.072 -0.145 -0.085
0.006 0.006 0.004 0.006 0.007
12 6.768 1.765 0.005 1.753 1.747 1.692 -0.077 -0.067 -0.071
0.007 0.005 0.003 0.002 0.005
25 6.789 1.884 -0.051 1.744 1.734 1.759 -0.109 -0.107 -0.100
0.008 0.007 0.007 0.007 0.006
26 6.809 1.860 -0.044 1.734 1.760 1.772 -0.095 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.790 1.885 -0.052 1.744 1.739 1.754 -0.109 -0.108 -0.098
0.008 0.007 0.008 0.006 0.006
28 6.811 1.860 -0.044 1.734 1.761 1.774 -0.095 -0.108 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.810 1.861 -0.043 1.764 1.755 1.746 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.007 0.006
30 6.807 1.860 -0.043 1.731 1.756 1.778 -0.097 -0.106 -0.106
0.006 0.007 0.005 0.008 0.007
31 6.789 1.861 -0.040 1.727 1.769 1.736 -0.094 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.760 1.883 -0.048 1.764 1.728 1.699 -0.101 -0.096 -0.099
0.007 0.005 0.006 0.005 0.007
33 6.791 1.861 -0.041 1.727 1.772 1.737 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.758 1.881 -0.048 1.765 1.729 1.695 -0.101 -0.095 -0.098
0.007 0.005 0.006 0.005 0.007
35 6.787 1.863 -0.041 1.724 1.774 1.728 -0.093 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.818 1.889 -0.060 1.797 1.793 1.711 -0.121 -0.114 -0.112
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.783 1.739 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.856 -0.043 1.772 1.741 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.742 1.769 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.766 1.758 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.746 1.752 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.832 1.857 -0.045 1.778 1.750 1.774 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.744 1.752 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.777 1.750 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.807 1.856 -0.041 1.766 1.740 1.758 -0.102 -0.105 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 11.225 0.416 0.228 1.977 1.977 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.005 0.247 0.223 0.202
14 11.178 0.336 0.247 1.970 1.980 1.974 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.202 0.238 0.253
15 11.223 0.422 0.225 1.977 1.978 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.005 0.245 0.220 0.201
16 11.186 0.350 0.242 1.972 1.981 1.975 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.200 0.237 0.252
17 11.161 0.362 0.225 1.977 1.977 1.975 1.983 1.967 0.008
0.007 0.008 0.005 0.007 0.229 0.228 0.202
18 11.201 0.361 0.261 1.970 1.981 1.974 1.973 1.965 0.006
0.004 0.009 0.009 0.006 0.184 0.237 0.259
19 11.194 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.232
20 11.151 0.147 0.368 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.242 0.231 0.241
21 11.195 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.233 0.230 0.233
22 11.152 0.147 0.368 1.980 1.979 1.983 1.976 1.977 0.006
0.005 0.004 0.007 0.006 0.241 0.232 0.241
23 11.187 0.377 0.215 1.973 1.982 1.973 1.984 1.971 0.007
0.005 0.007 0.004 0.008 0.230 0.224 0.228
24 11.123 0.446 0.196 1.977 1.985 1.974 1.979 1.970 0.010
0.003 0.003 0.006 0.011 0.204 0.134 0.224
37 11.224 0.359 0.249 1.982 1.980 1.970 1.976 1.976 0.003
0.004 0.007 0.006 0.005 0.227 0.242 0.240
38 11.198 0.381 0.212 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.235 0.226 0.228
39 11.226 0.394 0.217 1.978 1.980 1.974 1.978 1.978 0.004
0.005 0.007 0.005 0.005 0.228 0.233 0.239
40 11.202 0.384 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.227
41 11.223 0.390 0.219 1.977 1.980 1.975 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.229 0.233 0.238
42 11.201 0.384 0.211 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
43 11.233 0.432 0.195 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.247
44 11.209 0.349 0.248 1.979 1.976 1.971 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.242 0.239 0.220
45 11.206 0.397 0.204 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.237
46 11.225 0.415 0.201 1.979 1.979 1.976 1.980 1.975 0.006
0.006 0.008 0.006 0.006 0.232 0.238 0.218
47 11.233 0.431 0.196 1.975 1.981 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.247
48 11.210 0.350 0.247 1.979 1.977 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.005 0.242 0.240 0.220
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.154 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.227 0.230
63 11.172 0.336 0.233 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 11.174 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.232
65 11.173 0.337 0.233 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
66 11.173 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.232 0.232
67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.224
68 11.175 0.347 0.227 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
69 11.179 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.225
70 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 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 0.230 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 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0316
* Maximum dynamic memory allocated = 447 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
0.49320682 0.43452745 0.37934906 2 1 O
0.48543342 0.91557543 0.37935108 2 2 O
0.98245875 0.15794311 0.38156473 2 3 O
1.00268467 0.66146787 0.38289039 2 4 O
0.65588833 0.16054938 0.38210108 2 5 O
0.63361866 0.65968223 0.38323289 2 6 O
0.81795334 0.44822984 0.37723371 2 7 O
0.81696959 0.89651805 0.37958762 2 8 O
0.14142489 0.43436948 0.37971583 2 9 O
0.15111642 0.91659031 0.37965570 2 10 O
0.32007242 0.17871477 0.37985724 2 11 O
0.31690945 0.65831146 0.38930922 2 12 O
0.65511935 0.32029977 0.37335830 3 13 Zn
0.64610704 0.83859105 0.36598945 3 14 Zn
0.97865903 0.31994742 0.37456853 3 15 Zn
0.99024549 0.84024214 0.36616489 3 16 Zn
0.31725554 0.33848740 0.36770271 3 17 Zn
0.31816339 0.85339258 0.36607436 3 18 Zn
0.48346913 0.08671766 0.37009783 3 19 Zn
0.66584165 0.52260125 0.34872150 3 20 Zn
0.15764059 0.08716551 0.36982112 3 21 Zn
-0.03016876 0.52156074 0.34871038 3 22 Zn
0.81745674 0.06864929 0.37196587 3 23 Zn
0.81813649 0.61400859 0.39477694 3 24 Zn
0.64907706 0.34805589 0.32767068 2 25 O
0.65156777 0.83791389 0.32379257 2 26 O
0.98387901 0.34669665 0.32802289 2 27 O
0.98325968 0.83764112 0.32376202 2 28 O
0.31752378 0.34113634 0.32440511 2 29 O
0.31824420 0.83045814 0.32349243 2 30 O
0.48214252 0.08836498 0.32432545 2 31 O
0.49404351 0.59059884 0.32762913 2 32 O
0.15362987 0.08744875 0.32407156 2 33 O
0.14047720 0.58818161 0.32714300 2 34 O
0.81740618 0.09200604 0.32501735 2 35 O
0.81688236 0.58188276 0.32167310 2 36 O
0.81706156 0.39934706 0.30736387 3 37 Zn
0.81764063 0.92798999 0.30975340 3 38 Zn
0.15043359 0.41917432 0.30943586 3 39 Zn
0.15204217 0.92207699 0.30979800 3 40 Zn
0.47976924 0.42178317 0.30945656 3 41 Zn
0.48349502 0.92157281 0.30992215 3 42 Zn
0.64916569 0.17017814 0.31066806 3 43 Zn
0.64897903 0.68129025 0.30714042 3 44 Zn
0.31805495 0.17212343 0.30956417 3 45 Zn
0.31680246 0.66801982 0.31009606 3 46 Zn
0.98610819 0.16909062 0.31107039 3 47 Zn
0.98608044 0.68131651 0.30719785 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
0.16288523 0.58827530 0.38220855 1 133 Al
0.47308060 0.58851598 0.38249536 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.8686 D
Electric field for dipole correction = -0.000000 0.000000 0.001898 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.4594 -118090.6001 -118090.6002 0.0402 -3.9785
Dipole moment in unit cell = 0.0000 -0.0000 -0.9427 D
Electric field for dipole correction = -0.000000 0.000000 0.000261 Ry/Bohr/e
siesta: 2 -118090.9103 -118090.3191 -118090.3192 0.0562 -4.2079
Dipole moment in unit cell = 0.0000 -0.0000 -5.1038 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 3 -118090.4405 -118090.5546 -118090.5581 0.0266 -4.1351
Dipole moment in unit cell = 0.0000 -0.0000 -5.1427 D
Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 4 -118090.4389 -118090.5532 -118090.5532 0.0264 -4.1301
Dipole moment in unit cell = 0.0000 -0.0000 -5.5084 D
Electric field for dipole correction = -0.000000 0.000000 0.001523 Ry/Bohr/e
siesta: 5 -118090.4321 -118090.4299 -118090.4299 0.0070 -4.0352
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 -118090.4307 -118090.4275 -118090.4276 0.0064 -4.0457
Dipole moment in unit cell = 0.0000 -0.0000 -5.6275 D
Electric field for dipole correction = -0.000000 0.000000 0.001555 Ry/Bohr/e
siesta: 7 -118090.4253 -118090.4158 -118090.4158 0.0025 -4.0546
Dipole moment in unit cell = 0.0000 -0.0000 -5.6229 D
Electric field for dipole correction = -0.000000 0.000000 0.001554 Ry/Bohr/e
siesta: 8 -118090.4248 -118090.4162 -118090.4162 0.0017 -4.0599
Dipole moment in unit cell = 0.0000 -0.0000 -5.6339 D
Electric field for dipole correction = -0.000000 0.000000 0.001557 Ry/Bohr/e
siesta: 9 -118090.4243 -118090.4169 -118090.4169 0.0017 -4.0605
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: 10 -118090.4243 -118090.4199 -118090.4200 0.0005 -4.0585
Dipole moment in unit cell = 0.0000 -0.0000 -5.6259 D
Electric field for dipole correction = -0.000000 0.000000 0.001555 Ry/Bohr/e
siesta: 11 -118090.4242 -118090.4203 -118090.4203 0.0005 -4.0588
Dipole moment in unit cell = 0.0000 -0.0000 -5.6307 D
Electric field for dipole correction = -0.000000 0.000000 0.001556 Ry/Bohr/e
siesta: E_KS(eV) = -118090.4223
siesta: Atomic forces (eV/Ang):
1 -0.123534 0.257166 -0.035029
2 -0.050646 0.076271 -0.046323
3 0.077452 0.101940 0.002731
4 -0.178870 -0.179055 -0.113598
5 -0.040845 -0.087491 0.050951
6 0.135808 0.038780 -0.126540
7 0.022509 0.104483 -0.107527
8 0.166889 -0.070609 0.100827
9 0.149735 0.194041 -0.077898
10 0.098160 0.028634 -0.105602
11 -0.023690 -0.101250 -0.053604
12 0.300742 -0.036022 -0.329601
13 -0.152030 -0.103332 0.275209
14 -0.026803 0.007334 0.092212
15 0.019151 -0.182755 0.005795
16 0.001734 -0.044654 0.087410
17 0.046704 0.092428 -0.092941
18 -0.135775 0.015989 0.062463
19 -0.030584 0.030446 -0.038728
20 0.123312 0.024253 -0.125517
21 0.041075 -0.034325 0.077665
22 -0.192077 0.074444 -0.102206
23 0.100795 0.029670 -0.057138
24 0.068074 0.105707 -0.107151
25 -0.014163 0.005973 -0.047863
26 0.139162 0.048207 -0.255425
27 -0.004414 0.049437 -0.069550
28 -0.029868 0.136807 -0.171875
29 -0.190459 0.060752 0.024160
30 -0.105760 0.184289 0.088261
31 0.222697 0.067290 -0.115352
32 -0.060228 -0.199634 0.111993
33 -0.125267 0.199277 -0.020366
34 0.080168 -0.074719 0.168082
35 -0.051699 0.101953 -0.066713
36 0.082761 -0.291261 0.157472
37 0.069636 0.295170 -0.002903
38 -0.007544 0.090914 0.055946
39 0.421847 0.129859 -0.112853
40 0.002947 -0.066035 -0.039334
41 0.005500 -0.044883 -0.104796
42 -0.007426 0.195908 -0.060481
43 0.052519 0.012633 0.094120
44 0.061942 -0.011203 -0.195385
45 -0.022268 -0.213673 -0.057005
46 0.108566 -0.121198 -0.146998
47 -0.050747 0.143748 0.031135
48 -0.091448 -0.065844 -0.158263
49 0.002019 -0.027640 0.059349
50 -0.003686 -0.072901 0.429891
51 -0.094006 0.165315 0.698204
52 -0.023914 -0.096691 0.393389
53 0.075219 0.187740 0.705135
54 0.028204 -0.092218 0.422925
55 0.038079 0.313927 0.971320
56 0.008070 -0.101134 0.371414
57 -0.046689 0.301868 0.941038
58 -0.018058 -0.118417 0.274542
59 0.005528 0.214415 0.596010
60 -0.004670 -0.262691 1.160017
61 0.001255 0.067728 0.073934
62 -0.008360 0.071035 -0.094784
63 -0.039464 0.042935 0.105201
64 -0.086962 0.036530 -0.210376
65 0.047535 0.052716 0.115726
66 0.102557 0.030002 -0.191304
67 -0.005672 -0.304908 -0.202891
68 0.002664 0.175731 -0.065659
69 0.127839 -0.336295 -0.350829
70 0.032548 0.284779 -0.193538
71 -0.126930 -0.313370 -0.349008
72 -0.032017 0.291658 -0.198303
73 -0.000944 0.010022 -0.036314
74 -0.001194 -0.014783 0.175697
75 0.013514 0.010091 -0.046279
76 0.025926 0.001110 0.104784
77 -0.007985 0.007767 -0.053234
78 -0.019854 -0.001604 0.097034
79 0.000780 0.071857 0.087447
80 0.000335 -0.055744 0.045622
81 -0.012517 0.076460 0.102759
82 -0.010939 -0.062204 0.064091
83 0.012531 0.074783 0.114672
84 0.012263 -0.064529 0.070277
85 0.007293 -0.021712 0.088752
86 0.023924 0.092791 0.005463
87 -0.003134 -0.011314 0.103667
88 -0.003488 0.086847 0.036680
89 -0.006278 -0.024952 0.091896
90 -0.023381 0.092410 0.011020
91 0.010228 -0.038750 -0.161611
92 0.006788 0.013339 -0.114693
93 0.002387 -0.057854 -0.188435
94 0.000930 0.010088 -0.122086
95 -0.013419 -0.040185 -0.170323
96 -0.008262 0.017275 -0.111493
97 0.000489 0.035877 0.153981
98 0.001060 0.008038 0.180582
99 -0.002286 0.038066 0.158165
100 -0.004735 0.008331 0.188870
101 0.002353 0.037250 0.158588
102 0.005302 0.007649 0.189235
103 0.001824 -0.009193 0.047575
104 0.002045 -0.028799 0.018256
105 0.001532 -0.011483 0.038546
106 0.001091 -0.028538 0.013318
107 -0.002979 -0.010271 0.039256
108 -0.001991 -0.027999 0.016706
109 -0.001811 -0.170364 -0.163350
110 -0.003254 -0.165458 -0.184315
111 0.001499 -0.169371 -0.163436
112 0.003216 -0.165006 -0.183929
113 -0.000766 -0.168117 -0.165407
114 -0.000892 -0.163647 -0.189186
115 0.002480 0.052093 -0.209434
116 0.000490 0.085285 -0.205254
117 -0.003119 0.051858 -0.208624
118 -0.002272 0.083445 -0.206177
119 0.000323 0.050203 -0.208063
120 -0.000099 0.082801 -0.202188
121 0.000429 0.071754 -0.344233
122 0.000774 0.060969 -0.337349
123 -0.000036 0.073421 -0.338033
124 0.000272 0.061496 -0.333554
125 -0.000502 0.071180 -0.352195
126 -0.000814 0.059624 -0.348705
127 -0.000006 -0.029107 -0.204809
128 0.000213 -0.031055 -0.206637
129 0.000031 -0.029686 -0.209681
130 -0.000038 -0.031409 -0.208852
131 -0.000011 -0.027985 -0.196513
132 -0.000243 -0.029446 -0.195028
133 -0.133255 -0.059613 -0.291490
134 -0.215827 -0.077263 -0.353300
----------------------------------------
Tot 0.520823 1.162714 -1.008000
----------------------------------------
Max 1.160017
Res 0.167585 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.421847 constrained
Stress-tensor-Voigt (kbar): -17.72 -15.44 -5.86 -0.14 -0.12 0.01
(Free)E + p*V (eV/cell) -118047.3843
Target enthalpy (eV/cell) -118090.4224
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 2.032 0.487 0.034 0.184 0.266 0.131 0.114 0.059 0.152
0.166 0.115 0.071 0.116 0.137
134 2.032 0.491 0.034 0.185 0.265 0.131 0.113 0.059 0.153
0.165 0.114 0.071 0.116 0.136
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.795 -0.010 1.713 1.808 1.685 -0.088 -0.095 -0.081
0.004 0.005 0.003 0.005 0.009
2 6.790 1.854 -0.034 1.680 1.885 1.673 -0.086 -0.141 -0.072
0.007 0.007 0.005 0.006 0.006
3 6.783 1.845 -0.030 1.603 1.919 1.712 -0.062 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.758 1.807 -0.017 1.764 1.754 1.683 -0.092 -0.087 -0.080
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.608 1.914 1.716 -0.061 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.764 1.807 -0.018 1.771 1.754 1.685 -0.094 -0.088 -0.081
0.008 0.006 0.004 0.003 0.005
7 6.780 1.891 -0.055 1.719 1.794 1.724 -0.107 -0.112 -0.107
0.007 0.006 0.005 0.006 0.009
8 6.799 1.861 -0.039 1.676 1.901 1.678 -0.089 -0.144 -0.075
0.007 0.006 0.004 0.006 0.005
9 6.754 1.795 -0.010 1.712 1.808 1.686 -0.088 -0.094 -0.081
0.004 0.005 0.003 0.005 0.009
10 6.786 1.856 -0.034 1.681 1.879 1.671 -0.086 -0.140 -0.071
0.007 0.007 0.005 0.006 0.006
11 6.789 1.849 -0.033 1.638 1.909 1.698 -0.071 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.773 1.769 0.002 1.750 1.752 1.695 -0.080 -0.068 -0.071
0.007 0.005 0.004 0.002 0.005
25 6.793 1.883 -0.052 1.748 1.739 1.757 -0.110 -0.108 -0.099
0.008 0.007 0.007 0.007 0.006
26 6.813 1.860 -0.045 1.735 1.759 1.776 -0.095 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.885 -0.052 1.746 1.741 1.754 -0.110 -0.108 -0.098
0.008 0.007 0.008 0.007 0.006
28 6.811 1.860 -0.044 1.733 1.760 1.775 -0.094 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.806 1.860 -0.042 1.762 1.754 1.743 -0.102 -0.105 -0.095
0.007 0.008 0.005 0.007 0.006
30 6.807 1.859 -0.043 1.729 1.761 1.775 -0.096 -0.107 -0.105
0.006 0.007 0.005 0.008 0.007
31 6.788 1.861 -0.040 1.726 1.768 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.752 1.880 -0.047 1.770 1.709 1.698 -0.101 -0.090 -0.098
0.007 0.005 0.006 0.005 0.007
33 6.793 1.861 -0.041 1.725 1.773 1.739 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.755 1.880 -0.047 1.769 1.713 1.700 -0.101 -0.091 -0.098
0.007 0.005 0.006 0.005 0.007
35 6.781 1.864 -0.040 1.719 1.771 1.725 -0.092 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.814 1.888 -0.059 1.797 1.790 1.707 -0.120 -0.114 -0.111
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.782 1.740 1.779 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.772 1.741 1.770 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.741 1.770 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.746 1.752 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.777 1.749 1.773 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.777 1.749 1.774 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.804 1.856 -0.041 1.765 1.740 1.756 -0.102 -0.105 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 1.731 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 11.221 0.409 0.230 1.977 1.977 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.005 0.248 0.223 0.202
14 11.179 0.336 0.248 1.970 1.980 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.202 0.238 0.253
15 11.221 0.420 0.225 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.219 0.200
16 11.181 0.342 0.244 1.971 1.981 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.202 0.237 0.252
17 11.166 0.366 0.225 1.977 1.977 1.975 1.983 1.966 0.009
0.007 0.008 0.005 0.007 0.230 0.229 0.203
18 11.197 0.356 0.261 1.969 1.981 1.974 1.973 1.966 0.007
0.004 0.009 0.009 0.006 0.187 0.237 0.259
19 11.194 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.232
20 11.149 0.133 0.378 1.980 1.979 1.983 1.975 1.977 0.006
0.005 0.004 0.007 0.006 0.242 0.233 0.242
21 11.196 0.367 0.221 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.234 0.229 0.233
22 11.153 0.138 0.376 1.979 1.979 1.983 1.975 1.977 0.006
0.005 0.004 0.007 0.006 0.242 0.233 0.242
23 11.184 0.373 0.217 1.973 1.982 1.972 1.984 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.229
24 11.121 0.447 0.195 1.977 1.985 1.975 1.979 1.971 0.009
0.003 0.002 0.006 0.011 0.202 0.133 0.224
37 11.222 0.355 0.252 1.982 1.980 1.970 1.976 1.975 0.003
0.004 0.007 0.006 0.005 0.227 0.241 0.239
38 11.201 0.386 0.211 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.226 0.227
39 11.224 0.390 0.219 1.978 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.227 0.234 0.239
40 11.200 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.226
41 11.223 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.227 0.233 0.239
42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.227 0.227
43 11.239 0.439 0.192 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.248
44 11.210 0.350 0.248 1.979 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.240 0.220
45 11.208 0.400 0.203 1.976 1.979 1.977 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
46 11.224 0.415 0.201 1.979 1.979 1.976 1.980 1.974 0.006
0.006 0.008 0.006 0.006 0.233 0.236 0.218
47 11.236 0.435 0.195 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.227 0.248
48 11.208 0.348 0.250 1.979 1.976 1.972 1.981 1.975 0.005
0.005 0.007 0.005 0.004 0.242 0.240 0.219
61 11.177 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.226 0.230
63 11.172 0.336 0.233 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 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
65 11.173 0.336 0.233 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
66 11.174 0.332 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
67 11.172 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.224
68 11.175 0.347 0.227 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
69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.233 0.225
72 11.176 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.231
89 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 0.230 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 11.184 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 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 449 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
0.49483297 0.43348073 0.37948985 2 1 O
0.48447475 0.91558319 0.37918963 2 2 O
0.98164332 0.15718557 0.38131487 2 3 O
1.00253443 0.66185684 0.38238455 2 4 O
0.65613687 0.16059103 0.38180676 2 5 O
0.63319008 0.65843214 0.38291516 2 6 O
0.81820436 0.44683122 0.37696869 2 7 O
0.81740874 0.89677522 0.37972102 2 8 O
0.14082132 0.43399503 0.37999106 2 9 O
0.15008768 0.91658780 0.37952485 2 10 O
0.31974388 0.17944187 0.37982036 2 11 O
0.31548936 0.66189855 0.38723844 2 12 O
0.65300786 0.32066746 0.37283083 3 13 Zn
0.64698454 0.83961677 0.36582214 3 14 Zn
0.97974514 0.32050420 0.37426811 3 15 Zn
0.98963805 0.83909842 0.36628852 3 16 Zn
0.31729079 0.33905655 0.36770358 3 17 Zn
0.31896405 0.85293999 0.36628170 3 18 Zn
0.48328787 0.08671816 0.36986692 3 19 Zn
0.66649645 0.52332124 0.34887558 3 20 Zn
0.15719008 0.08719731 0.36965253 3 21 Zn
-0.03185978 0.52126967 0.34879915 3 22 Zn
0.81727975 0.06845114 0.37210499 3 23 Zn
0.81811524 0.61252401 0.39468030 3 24 Zn
0.64834565 0.34811473 0.32738120 2 25 O
0.65091874 0.83714415 0.32399561 2 26 O
0.98458916 0.34629477 0.32789836 2 27 O
0.98342397 0.83693851 0.32396938 2 28 O
0.31630082 0.34285275 0.32421398 2 29 O
0.31870756 0.83033917 0.32330109 2 30 O
0.48099003 0.08814653 0.32436707 2 31 O
0.49288893 0.59122835 0.32830399 2 32 O
0.15450700 0.08627164 0.32395477 2 33 O
0.14048079 0.58896808 0.32764795 2 34 O
0.81766046 0.09135459 0.32506617 2 35 O
0.81687445 0.58134540 0.32116831 2 36 O
0.81713380 0.39641566 0.30732331 3 37 Zn
0.81722771 0.92722503 0.30962409 3 38 Zn
0.14784364 0.42112239 0.30945065 3 39 Zn
0.15240616 0.92160710 0.30976101 3 40 Zn
0.48112142 0.42115617 0.30945467 3 41 Zn
0.48349345 0.92127732 0.30992223 3 42 Zn
0.64844196 0.17086920 0.31059813 3 43 Zn
0.65017629 0.68177541 0.30741971 3 44 Zn
0.31758384 0.17269423 0.30957833 3 45 Zn
0.31687554 0.66699071 0.31041622 3 46 Zn
0.98709111 0.16906641 0.31100332 3 47 Zn
0.98691006 0.68245600 0.30715760 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
0.16416196 0.58979068 0.38038612 1 133 Al
0.47316333 0.59087221 0.38059424 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 80
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.9870 D
Electric field for dipole correction = -0.000000 0.000000 0.001931 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.4306 -118090.6439 -118090.6440 0.0422 -3.9931
Dipole moment in unit cell = 0.0000 -0.0000 -1.9002 D
Electric field for dipole correction = -0.000000 0.000000 0.000525 Ry/Bohr/e
siesta: 2 -118090.8188 -118090.3039 -118090.3043 0.0541 -4.2540
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: 3 -118090.4153 -118090.5672 -118090.5675 0.0245 -4.1465
Dipole moment in unit cell = 0.0000 -0.0000 -5.3776 D
Electric field for dipole correction = -0.000000 0.000000 0.001486 Ry/Bohr/e
siesta: 4 -118090.4129 -118090.5663 -118090.5663 0.0244 -4.1397
Dipole moment in unit cell = 0.0000 -0.0000 -5.8608 D
Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e
siesta: 5 -118090.4029 -118090.4069 -118090.4069 0.0075 -4.0396
Dipole moment in unit cell = 0.0000 -0.0000 -5.8288 D
Electric field for dipole correction = -0.000000 0.000000 0.001611 Ry/Bohr/e
siesta: 6 -118090.4010 -118090.4031 -118090.4032 0.0065 -4.0485
Dipole moment in unit cell = 0.0000 -0.0000 -5.9276 D
Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e
siesta: 7 -118090.3963 -118090.3874 -118090.3874 0.0029 -4.0601
Dipole moment in unit cell = 0.0000 -0.0000 -5.9271 D
Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e
siesta: 8 -118090.3954 -118090.3871 -118090.3872 0.0014 -4.0652
Dipole moment in unit cell = 0.0000 -0.0000 -5.9415 D
Electric field for dipole correction = -0.000000 0.000000 0.001642 Ry/Bohr/e
siesta: 9 -118090.3951 -118090.3871 -118090.3871 0.0017 -4.0643
Dipole moment in unit cell = 0.0000 -0.0000 -5.9337 D
Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e
siesta: 10 -118090.3951 -118090.3908 -118090.3909 0.0005 -4.0625
Dipole moment in unit cell = 0.0000 -0.0000 -5.9345 D
Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e
siesta: 11 -118090.3951 -118090.3910 -118090.3911 0.0005 -4.0625
Dipole moment in unit cell = 0.0000 -0.0000 -5.9397 D
Electric field for dipole correction = -0.000000 0.000000 0.001642 Ry/Bohr/e
siesta: E_KS(eV) = -118090.3930
siesta: Atomic forces (eV/Ang):
1 -0.458865 0.863475 -0.105349
2 0.375670 0.131462 -0.015545
3 0.217157 0.405922 -0.054313
4 -0.245767 -0.332735 -0.097501
5 -0.141503 0.031803 0.030051
6 0.559176 0.271347 -0.175762
7 -0.014802 0.243456 -0.112892
8 0.044023 -0.116721 0.128616
9 0.312623 0.545225 -0.191375
10 0.310308 0.025565 -0.170855
11 -0.013031 -0.224016 -0.106874
12 0.880368 -0.120133 -0.287300
13 -0.094934 -0.398559 0.249578
14 -0.072093 -0.056081 0.331636
15 0.102345 -0.623595 0.162011
16 0.016930 0.056590 0.113669
17 0.042421 0.062974 -0.092107
18 -0.616109 -0.048566 -0.031738
19 -0.055243 0.092493 0.088248
20 0.429754 -0.163179 -0.333481
21 0.057823 -0.069957 0.184378
22 -0.490753 0.140948 -0.229135
23 0.096046 0.039205 -0.152858
24 0.116318 0.123820 -0.057232
25 0.064288 -0.044302 0.017638
26 0.210433 0.221710 -0.353933
27 -0.113012 0.034334 -0.027997
28 -0.086482 0.309347 -0.252508
29 -0.138511 0.062335 0.015559
30 -0.146881 0.114372 0.137474
31 0.342346 0.118794 -0.183356
32 0.008155 -0.232104 0.205083
33 -0.207674 0.346418 -0.008692
34 0.086487 -0.088219 0.331548
35 -0.114233 0.164882 -0.201233
36 0.105567 -0.384787 0.273471
37 0.086403 0.150254 -0.052466
38 0.088102 0.123250 0.171930
39 0.757514 -0.143542 -0.203690
40 -0.042049 -0.064245 -0.007749
41 -0.141586 0.084560 -0.127762
42 -0.036781 0.272334 -0.073941
43 0.125735 -0.257067 0.157424
44 -0.043868 -0.220814 -0.455038
45 0.012193 -0.198442 -0.050589
46 0.095003 -0.074823 -0.136637
47 -0.144708 0.002985 0.090431
48 -0.169670 -0.303674 -0.147097
49 0.005570 -0.058330 0.072951
50 -0.008165 -0.089873 0.412632
51 -0.120204 0.196778 0.714076
52 -0.043460 -0.105773 0.363095
53 0.090436 0.200047 0.721198
54 0.051485 -0.086279 0.415640
55 0.036583 0.320601 0.972109
56 -0.005364 -0.093444 0.495508
57 -0.047138 0.305614 0.933621
58 0.001757 -0.121702 0.292055
59 0.007988 0.223276 0.582311
60 -0.011584 -0.290309 1.209020
61 0.004907 0.075791 0.077730
62 -0.021686 0.062970 -0.066435
63 -0.053923 0.035671 0.108371
64 -0.089856 0.052977 -0.207853
65 0.057983 0.047599 0.119705
66 0.122855 0.035147 -0.212735
67 -0.011426 -0.309052 -0.181577
68 0.003861 0.165486 -0.045096
69 0.127417 -0.332508 -0.366820
70 0.050730 0.291950 -0.210367
71 -0.122386 -0.302821 -0.368927
72 -0.053136 0.277761 -0.207562
73 -0.001403 0.008663 -0.028391
74 0.000840 -0.014756 0.179616
75 0.015914 0.011221 -0.046729
76 0.027542 -0.001178 0.101420
77 -0.009923 0.007961 -0.054567
78 -0.022839 -0.001684 0.094296
79 0.000518 0.073500 0.090431
80 0.000469 -0.054691 0.042566
81 -0.011997 0.075193 0.101831
82 -0.014619 -0.062249 0.067861
83 0.011875 0.073309 0.115788
84 0.015679 -0.063007 0.070320
85 0.009986 -0.020341 0.087374
86 0.026023 0.091560 0.003104
87 -0.003369 -0.012181 0.104751
88 -0.003225 0.087213 0.039522
89 -0.008749 -0.024190 0.089514
90 -0.025808 0.092329 0.012024
91 0.009843 -0.037550 -0.162026
92 0.009331 0.013523 -0.114107
93 0.003017 -0.058587 -0.188638
94 -0.000146 0.008064 -0.125168
95 -0.013634 -0.038304 -0.171167
96 -0.009716 0.016610 -0.110866
97 0.000538 0.036079 0.154212
98 0.001006 0.007925 0.179858
99 -0.002878 0.037766 0.158799
100 -0.005170 0.008566 0.189313
101 0.002926 0.037119 0.159437
102 0.005824 0.007665 0.189458
103 0.001761 -0.009221 0.048153
104 0.002220 -0.028479 0.019068
105 0.001692 -0.011896 0.038541
106 0.001436 -0.028314 0.013071
107 -0.003088 -0.010516 0.039153
108 -0.002481 -0.027914 0.016741
109 -0.002077 -0.170668 -0.163514
110 -0.003627 -0.165390 -0.184127
111 0.001713 -0.169546 -0.163521
112 0.003680 -0.165004 -0.183802
113 -0.000719 -0.168053 -0.166091
114 -0.000974 -0.163493 -0.189478
115 0.002767 0.052312 -0.209533
116 0.000798 0.085177 -0.205614
117 -0.003379 0.052106 -0.208849
118 -0.002664 0.083326 -0.206328
119 0.000299 0.050404 -0.208154
120 -0.000012 0.082547 -0.201953
121 0.000527 0.071695 -0.344176
122 0.000877 0.061008 -0.337403
123 -0.000021 0.073382 -0.337914
124 0.000288 0.061574 -0.333488
125 -0.000614 0.071095 -0.352138
126 -0.000962 0.059660 -0.348749
127 0.000010 -0.029136 -0.204812
128 0.000231 -0.031056 -0.206666
129 0.000030 -0.029676 -0.209690
130 -0.000037 -0.031380 -0.208868
131 -0.000026 -0.028014 -0.196520
132 -0.000261 -0.029443 -0.195055
133 -0.569541 -0.433809 -0.365008
134 -0.785070 -0.594938 -0.352533
----------------------------------------
Tot 0.578511 0.159760 -1.065028
----------------------------------------
Max 1.209020
Res 0.218773 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.880368 constrained
Stress-tensor-Voigt (kbar): -18.16 -15.17 -5.74 -0.40 -0.26 -0.15
(Free)E + p*V (eV/cell) -118047.3005
Target enthalpy (eV/cell) -118090.3931
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 2.052 0.493 0.034 0.182 0.269 0.127 0.119 0.060 0.153
0.167 0.117 0.075 0.116 0.140
134 2.066 0.506 0.032 0.186 0.268 0.125 0.119 0.060 0.157
0.165 0.114 0.076 0.117 0.140
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.739 1.791 -0.007 1.690 1.816 1.679 -0.079 -0.098 -0.080
0.004 0.005 0.003 0.005 0.009
2 6.792 1.853 -0.033 1.683 1.886 1.672 -0.087 -0.141 -0.071
0.007 0.007 0.005 0.007 0.006
3 6.782 1.845 -0.030 1.605 1.919 1.711 -0.063 -0.145 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.754 1.805 -0.016 1.760 1.756 1.683 -0.092 -0.088 -0.080
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.610 1.912 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.768 1.807 -0.019 1.774 1.752 1.694 -0.095 -0.088 -0.085
0.008 0.006 0.004 0.003 0.005
7 6.781 1.892 -0.055 1.721 1.792 1.725 -0.108 -0.112 -0.108
0.007 0.006 0.006 0.006 0.009
8 6.800 1.861 -0.039 1.677 1.899 1.679 -0.089 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.742 1.792 -0.007 1.697 1.812 1.680 -0.082 -0.096 -0.080
0.004 0.005 0.003 0.005 0.009
10 6.785 1.855 -0.033 1.681 1.878 1.671 -0.086 -0.140 -0.072
0.007 0.006 0.005 0.006 0.006
11 6.785 1.850 -0.032 1.637 1.906 1.698 -0.070 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.779 1.774 -0.001 1.748 1.759 1.699 -0.083 -0.069 -0.071
0.007 0.006 0.004 0.002 0.005
25 6.799 1.883 -0.053 1.753 1.744 1.754 -0.112 -0.109 -0.098
0.008 0.008 0.007 0.007 0.006
26 6.817 1.861 -0.045 1.736 1.759 1.782 -0.095 -0.107 -0.108
0.006 0.008 0.006 0.009 0.007
27 6.796 1.885 -0.053 1.747 1.744 1.754 -0.111 -0.109 -0.097
0.008 0.008 0.008 0.007 0.006
28 6.811 1.860 -0.044 1.732 1.759 1.776 -0.093 -0.107 -0.107
0.006 0.008 0.006 0.008 0.007
29 6.801 1.859 -0.041 1.759 1.753 1.739 -0.102 -0.105 -0.095
0.006 0.007 0.005 0.007 0.006
30 6.806 1.858 -0.042 1.726 1.765 1.772 -0.095 -0.108 -0.104
0.006 0.007 0.005 0.008 0.007
31 6.787 1.861 -0.040 1.724 1.767 1.739 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.744 1.876 -0.044 1.777 1.689 1.698 -0.101 -0.084 -0.097
0.007 0.005 0.006 0.005 0.007
33 6.794 1.861 -0.041 1.723 1.775 1.741 -0.093 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.752 1.877 -0.046 1.773 1.699 1.705 -0.101 -0.086 -0.099
0.007 0.005 0.006 0.005 0.007
35 6.773 1.864 -0.039 1.714 1.768 1.722 -0.091 -0.107 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.810 1.887 -0.057 1.796 1.787 1.703 -0.119 -0.112 -0.109
0.007 0.006 0.007 0.005 0.009
49 6.832 1.857 -0.046 1.781 1.741 1.779 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.767 1.756 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.818 1.855 -0.042 1.771 1.740 1.770 -0.105 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.856 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.746 1.751 1.762 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.827 1.857 -0.044 1.775 1.748 1.772 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.751 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.045 1.777 1.747 1.774 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.763 1.760 -0.101 -0.108 -0.101
0.006 0.007 0.006 0.008 0.007
60 6.801 1.856 -0.040 1.763 1.739 1.754 -0.101 -0.105 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 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
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 1.731 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 11.217 0.402 0.233 1.976 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.002 0.005 0.249 0.222 0.202
14 11.178 0.335 0.250 1.970 1.980 1.974 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.201 0.237 0.254
15 11.219 0.418 0.225 1.976 1.979 1.974 1.989 1.963 0.010
0.006 0.007 0.002 0.006 0.247 0.218 0.200
16 11.175 0.334 0.247 1.970 1.980 1.974 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.203 0.236 0.252
17 11.172 0.369 0.225 1.977 1.977 1.975 1.983 1.966 0.009
0.007 0.008 0.005 0.007 0.231 0.229 0.204
18 11.191 0.347 0.263 1.968 1.981 1.974 1.973 1.966 0.007
0.004 0.009 0.009 0.006 0.189 0.237 0.258
19 11.195 0.367 0.220 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.233
20 11.149 0.119 0.389 1.979 1.979 1.982 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.243 0.234 0.243
21 11.197 0.369 0.221 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.234 0.228 0.233
22 11.154 0.130 0.383 1.979 1.979 1.983 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.243 0.236 0.242
23 11.180 0.368 0.220 1.972 1.982 1.971 1.984 1.970 0.007
0.005 0.006 0.004 0.008 0.229 0.225 0.229
24 11.119 0.449 0.193 1.977 1.985 1.975 1.980 1.972 0.010
0.003 0.002 0.006 0.011 0.201 0.132 0.223
37 11.219 0.350 0.255 1.982 1.980 1.971 1.976 1.974 0.003
0.004 0.007 0.006 0.005 0.227 0.241 0.239
38 11.205 0.391 0.209 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.226
39 11.222 0.387 0.221 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.226 0.234 0.240
40 11.198 0.380 0.213 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.226
41 11.222 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.006 0.005 0.225 0.233 0.240
42 11.197 0.381 0.212 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.227 0.226
43 11.246 0.446 0.189 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.249
44 11.211 0.351 0.249 1.979 1.976 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.240 0.219
45 11.210 0.403 0.201 1.976 1.979 1.977 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
46 11.221 0.416 0.201 1.980 1.980 1.976 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.234 0.217
47 11.239 0.439 0.193 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.214 0.226 0.249
48 11.207 0.345 0.252 1.979 1.975 1.971 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.242 0.240 0.218
61 11.176 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.230
63 11.172 0.336 0.233 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 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
65 11.173 0.336 0.233 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
66 11.176 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.233 0.232
67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.223
68 11.174 0.347 0.227 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
69 11.180 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 11.179 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.231
89 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 0.230 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 11.184 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 0.228 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 451 MB
siesta: ==============================
Begin CG move = 80
==============================
outcoor: Atomic coordinates (fractional):
0.49369277 0.43421465 0.37939113 2 1 O
0.48514694 0.91557775 0.37930283 2 2 O
0.98221507 0.15771673 0.38149006 2 3 O
1.00263978 0.66158411 0.38273923 2 4 O
0.65596260 0.16056183 0.38201313 2 5 O
0.63349059 0.65930866 0.38313794 2 6 O
0.81802835 0.44781189 0.37715451 2 7 O
0.81710082 0.89659490 0.37962748 2 8 O
0.14124452 0.43425758 0.37979808 2 9 O
0.15080900 0.91658956 0.37961659 2 10 O
0.31997424 0.17893205 0.37984622 2 11 O
0.31648508 0.65938341 0.38869040 2 12 O
0.65448836 0.32040965 0.37320067 3 13 Zn
0.64636927 0.83889757 0.36593945 3 14 Zn
0.97898360 0.32011381 0.37447875 3 15 Zn
0.99006396 0.83990036 0.36620183 3 16 Zn
0.31726607 0.33865748 0.36770297 3 17 Zn
0.31840265 0.85325733 0.36613632 3 18 Zn
0.48341496 0.08671781 0.37002883 3 19 Zn
0.66603733 0.52281641 0.34876754 3 20 Zn
0.15750596 0.08717501 0.36977074 3 21 Zn
-0.03067410 0.52147376 0.34873690 3 22 Zn
0.81740385 0.06859007 0.37200744 3 23 Zn
0.81813014 0.61356495 0.39474806 3 24 Zn
0.64885849 0.34807348 0.32758417 2 25 O
0.65137382 0.83768387 0.32385324 2 26 O
0.98409123 0.34657655 0.32798568 2 27 O
0.98330878 0.83743115 0.32382398 2 28 O
0.31715832 0.34164926 0.32434800 2 29 O
0.31838267 0.83042259 0.32343525 2 30 O
0.48179812 0.08829970 0.32433789 2 31 O
0.49369848 0.59078696 0.32783080 2 32 O
0.15389199 0.08709699 0.32403666 2 33 O
0.14047827 0.58841663 0.32729390 2 34 O
0.81748217 0.09181137 0.32503194 2 35 O
0.81688000 0.58172218 0.32152225 2 36 O
0.81708314 0.39847105 0.30735175 3 37 Zn
0.81751723 0.92776139 0.30971476 3 38 Zn
0.14965962 0.41975647 0.30944028 3 39 Zn
0.15215094 0.92193657 0.30978695 3 40 Zn
0.48017332 0.42159580 0.30945599 3 41 Zn
0.48349455 0.92148451 0.30992218 3 42 Zn
0.64894941 0.17038466 0.31064717 3 43 Zn
0.64933681 0.68143523 0.30722388 3 44 Zn
0.31791417 0.17229401 0.30956840 3 45 Zn
0.31682430 0.66771229 0.31019174 3 46 Zn
0.98640192 0.16908339 0.31105035 3 47 Zn
0.98632836 0.68165703 0.30718582 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
0.16326676 0.58872815 0.38166394 1 133 Al
0.47310532 0.58922011 0.38192724 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 81
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.3740 D
Electric field for dipole correction = -0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.4817 -118090.1765 -118090.1765 0.0302 -4.1752
Dipole moment in unit cell = 0.0000 -0.0000 -10.8233 D
Electric field for dipole correction = -0.000000 0.000000 0.002992 Ry/Bohr/e
siesta: 2 -118091.0213 -118090.2333 -118090.2333 0.1018 -3.5394
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: 3 -118090.4411 -118090.2114 -118090.2297 0.0231 -4.0812
Dipole moment in unit cell = 0.0000 -0.0000 -5.8879 D
Electric field for dipole correction = -0.000000 0.000000 0.001627 Ry/Bohr/e
siesta: 4 -118090.4323 -118090.2315 -118090.2315 0.0191 -4.0260
Dipole moment in unit cell = 0.0000 -0.0000 -5.7606 D
Electric field for dipole correction = -0.000000 0.000000 0.001592 Ry/Bohr/e
siesta: 5 -118090.4298 -118090.2796 -118090.2797 0.0147 -4.0526
Dipole moment in unit cell = 0.0000 -0.0000 -5.8143 D
Electric field for dipole correction = -0.000000 0.000000 0.001607 Ry/Bohr/e
siesta: 6 -118090.4323 -118090.3859 -118090.3859 0.0056 -4.0773
Dipole moment in unit cell = 0.0000 -0.0000 -5.7039 D
Electric field for dipole correction = -0.000000 0.000000 0.001577 Ry/Bohr/e
siesta: 7 -118090.4299 -118090.4149 -118090.4150 0.0018 -4.0710
Dipole moment in unit cell = 0.0000 -0.0000 -5.7104 D
Electric field for dipole correction = -0.000000 0.000000 0.001578 Ry/Bohr/e
siesta: 8 -118090.4296 -118090.4169 -118090.4169 0.0021 -4.0651
Dipole moment in unit cell = 0.0000 -0.0000 -5.7128 D
Electric field for dipole correction = -0.000000 0.000000 0.001579 Ry/Bohr/e
siesta: 9 -118090.4290 -118090.4245 -118090.4245 0.0013 -4.0593
Dipole moment in unit cell = 0.0000 -0.0000 -5.7155 D
Electric field for dipole correction = -0.000000 0.000000 0.001580 Ry/Bohr/e
siesta: 10 -118090.4289 -118090.4245 -118090.4245 0.0013 -4.0590
Dipole moment in unit cell = 0.0000 -0.0000 -5.7231 D
Electric field for dipole correction = -0.000000 0.000000 0.001582 Ry/Bohr/e
siesta: 11 -118090.4288 -118090.4265 -118090.4265 0.0003 -4.0599
Dipole moment in unit cell = 0.0000 -0.0000 -5.7201 D
Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e
siesta: E_KS(eV) = -118090.4272
siesta: Atomic forces (eV/Ang):
1 -0.223615 0.438051 -0.049478
2 0.073953 0.090314 -0.037759
3 0.120995 0.197766 -0.010142
4 -0.200992 -0.223884 -0.113555
5 -0.070230 -0.050751 0.047688
6 0.261131 0.114017 -0.146814
7 0.009742 0.149437 -0.107920
8 0.131145 -0.083285 0.110038
9 0.198065 0.293127 -0.106603
10 0.160752 0.026331 -0.125320
11 -0.019692 -0.137053 -0.069034
12 0.468749 -0.051823 -0.307051
13 -0.164870 -0.189070 0.289243
14 -0.038880 -0.018616 0.162394
15 0.042522 -0.327234 0.036774
16 0.003888 -0.020536 0.088587
17 0.043146 0.083794 -0.092024
18 -0.279982 -0.003147 0.026458
19 -0.040355 0.047708 -0.006419
20 0.214942 -0.028070 -0.187263
21 0.049075 -0.047860 0.110791
22 -0.283889 0.096827 -0.140533
23 0.100033 0.029706 -0.087324
24 0.082120 0.123993 -0.094579
25 0.008598 -0.007737 -0.027527
26 0.161067 0.099823 -0.284870
27 -0.036595 0.045645 -0.057229
28 -0.046872 0.187507 -0.195939
29 -0.175243 0.059160 0.019728
30 -0.117834 0.163001 0.105729
31 0.260652 0.082931 -0.135921
32 -0.036255 -0.210332 0.141228
33 -0.150980 0.243315 -0.018012
34 0.078975 -0.080137 0.222834
35 -0.070723 0.121316 -0.107139
36 0.090543 -0.321563 0.197363
37 0.081113 0.237338 -0.025183
38 0.018420 0.099641 0.084358
39 0.551606 0.073827 -0.139676
40 -0.012773 -0.060843 -0.027265
41 -0.029390 -0.011438 -0.106936
42 -0.013174 0.220038 -0.064762
43 0.078870 -0.064657 0.117001
44 0.034805 -0.075925 -0.272758
45 -0.014656 -0.210005 -0.055089
46 0.102769 -0.096820 -0.149402
47 -0.082132 0.104250 0.045521
48 -0.118209 -0.146821 -0.149334
49 0.002898 -0.036493 0.064591
50 -0.005051 -0.078096 0.424540
51 -0.101934 0.174586 0.703563
52 -0.029628 -0.099181 0.384444
53 0.080118 0.191161 0.711037
54 0.035069 -0.090501 0.420919
55 0.037671 0.316335 0.971769
56 0.004413 -0.099293 0.410504
57 -0.046752 0.303285 0.939113
58 -0.012714 -0.119752 0.280129
59 0.006258 0.217368 0.592338
60 -0.006609 -0.271184 1.175155
61 0.002351 0.070010 0.075039
62 -0.012236 0.068788 -0.086825
63 -0.043799 0.040690 0.105875
64 -0.087928 0.041710 -0.209928
65 0.050689 0.051067 0.116528
66 0.108733 0.031862 -0.198318
67 -0.007511 -0.306244 -0.196917
68 0.002969 0.172686 -0.059660
69 0.127677 -0.335365 -0.356390
70 0.038154 0.287083 -0.198816
71 -0.125571 -0.310452 -0.355675
72 -0.038463 0.287779 -0.201395
73 -0.001126 0.009576 -0.033461
74 -0.000598 -0.014780 0.177418
75 0.014355 0.010426 -0.046184
76 0.026401 0.000384 0.104229
77 -0.008649 0.007772 -0.053455
78 -0.020765 -0.001685 0.096568
79 0.000716 0.072481 0.088743
80 0.000402 -0.055466 0.044926
81 -0.012366 0.076116 0.102743
82 -0.012133 -0.062198 0.065551
83 0.012325 0.074410 0.115316
84 0.013367 -0.064045 0.070648
85 0.008130 -0.021299 0.088057
86 0.024567 0.092425 0.004469
87 -0.003205 -0.011632 0.103766
88 -0.003412 0.086973 0.037292
89 -0.007050 -0.024726 0.090869
90 -0.024127 0.092391 0.011000
91 0.010100 -0.038407 -0.161946
92 0.007592 0.013416 -0.114693
93 0.002571 -0.058074 -0.188735
94 0.000611 0.009479 -0.123274
95 -0.013471 -0.039628 -0.170812
96 -0.008742 0.017089 -0.111497
97 0.000510 0.035920 0.154178
98 0.001041 0.007993 0.180545
99 -0.002473 0.037942 0.158525
100 -0.004859 0.008401 0.189175
101 0.002538 0.037185 0.159005
102 0.005482 0.007660 0.189466
103 0.001809 -0.009222 0.047894
104 0.002087 -0.028736 0.018634
105 0.001569 -0.011618 0.038681
106 0.001201 -0.028483 0.013369
107 -0.003014 -0.010365 0.039369
108 -0.002134 -0.027974 0.016875
109 -0.001878 -0.170328 -0.163508
110 -0.003367 -0.165311 -0.184366
111 0.001553 -0.169292 -0.163570
112 0.003351 -0.164880 -0.184013
113 -0.000753 -0.167968 -0.165738
114 -0.000916 -0.163479 -0.189371
115 0.002563 0.052043 -0.209579
116 0.000585 0.085131 -0.205480
117 -0.003193 0.051817 -0.208809
118 -0.002393 0.083291 -0.206333
119 0.000314 0.050153 -0.208187
120 -0.000067 0.082601 -0.202226
121 0.000451 0.071858 -0.343532
122 0.000806 0.061101 -0.336691
123 -0.000032 0.073536 -0.337320
124 0.000271 0.061658 -0.332854
125 -0.000521 0.071273 -0.351492
126 -0.000853 0.059767 -0.348044
127 -0.000001 -0.029223 -0.205603
128 0.000221 -0.031160 -0.207436
129 0.000031 -0.029786 -0.210480
130 -0.000039 -0.031504 -0.209649
131 -0.000015 -0.028102 -0.197308
132 -0.000250 -0.029549 -0.195827
133 -0.258679 -0.163386 -0.307206
134 -0.386596 -0.232502 -0.341432
----------------------------------------
Tot 0.538983 0.886560 -0.994307
----------------------------------------
Max 1.175155
Res 0.178301 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.551606 constrained
Stress-tensor-Voigt (kbar): -17.85 -15.35 -5.84 -0.23 -0.15 -0.04
(Free)E + p*V (eV/cell) -118047.3730
Target enthalpy (eV/cell) -118090.4272
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 2.038 0.489 0.034 0.183 0.267 0.130 0.115 0.059 0.152
0.166 0.116 0.072 0.116 0.138
134 2.042 0.495 0.033 0.185 0.266 0.129 0.115 0.059 0.154
0.165 0.114 0.073 0.116 0.138
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.794 -0.009 1.706 1.810 1.683 -0.086 -0.095 -0.081
0.004 0.005 0.003 0.005 0.009
2 6.790 1.853 -0.033 1.681 1.885 1.673 -0.086 -0.141 -0.071
0.007 0.007 0.005 0.006 0.006
3 6.783 1.845 -0.030 1.604 1.919 1.712 -0.062 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.757 1.806 -0.017 1.763 1.755 1.683 -0.092 -0.088 -0.080
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.608 1.913 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.765 1.807 -0.018 1.772 1.754 1.688 -0.094 -0.088 -0.082
0.008 0.006 0.004 0.003 0.005
7 6.780 1.891 -0.055 1.720 1.794 1.724 -0.107 -0.112 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.799 1.861 -0.039 1.677 1.901 1.678 -0.089 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.751 1.794 -0.009 1.708 1.809 1.684 -0.086 -0.095 -0.081
0.004 0.005 0.003 0.005 0.009
10 6.786 1.855 -0.034 1.681 1.879 1.671 -0.086 -0.140 -0.071
0.007 0.007 0.005 0.006 0.006
11 6.788 1.849 -0.033 1.638 1.908 1.698 -0.071 -0.144 -0.086
0.005 0.006 0.004 0.006 0.007
12 6.774 1.771 0.001 1.750 1.753 1.696 -0.080 -0.068 -0.071
0.007 0.005 0.004 0.002 0.005
25 6.795 1.883 -0.052 1.750 1.741 1.756 -0.111 -0.108 -0.099
0.008 0.007 0.007 0.007 0.006
26 6.814 1.860 -0.045 1.736 1.759 1.778 -0.095 -0.107 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.794 1.885 -0.053 1.746 1.742 1.754 -0.110 -0.108 -0.098
0.008 0.007 0.008 0.007 0.006
28 6.811 1.860 -0.044 1.733 1.760 1.775 -0.094 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.804 1.859 -0.042 1.761 1.754 1.742 -0.102 -0.105 -0.095
0.006 0.008 0.005 0.007 0.006
30 6.806 1.859 -0.042 1.728 1.762 1.774 -0.096 -0.107 -0.105
0.006 0.007 0.005 0.008 0.007
31 6.788 1.861 -0.040 1.725 1.768 1.738 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.749 1.879 -0.046 1.772 1.703 1.698 -0.101 -0.088 -0.097
0.007 0.005 0.006 0.005 0.007
33 6.793 1.861 -0.041 1.725 1.774 1.740 -0.094 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.754 1.879 -0.047 1.770 1.709 1.701 -0.101 -0.089 -0.098
0.007 0.005 0.006 0.005 0.007
35 6.778 1.864 -0.040 1.717 1.770 1.724 -0.092 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.813 1.888 -0.058 1.796 1.789 1.706 -0.120 -0.113 -0.110
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.782 1.740 1.779 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.766 1.757 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.818 1.855 -0.042 1.772 1.741 1.770 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.741 1.770 -0.105 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.746 1.752 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.828 1.857 -0.044 1.776 1.749 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.745 1.752 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.777 1.748 1.774 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.752 1.762 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.803 1.856 -0.040 1.764 1.739 1.756 -0.101 -0.105 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.775 1.759 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.729 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 1.731 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 11.220 0.407 0.231 1.977 1.977 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.005 0.248 0.223 0.202
14 11.179 0.336 0.248 1.970 1.980 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.201 0.238 0.253
15 11.221 0.419 0.225 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.218 0.200
16 11.179 0.340 0.245 1.971 1.980 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.202 0.237 0.252
17 11.167 0.367 0.225 1.977 1.977 1.975 1.983 1.966 0.009
0.007 0.008 0.005 0.007 0.230 0.229 0.203
18 11.196 0.353 0.262 1.969 1.981 1.974 1.973 1.966 0.007
0.004 0.009 0.009 0.006 0.188 0.237 0.259
19 11.195 0.367 0.221 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.232
20 11.149 0.129 0.381 1.980 1.979 1.983 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.242 0.233 0.242
21 11.196 0.368 0.221 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.234 0.229 0.233
22 11.153 0.135 0.378 1.979 1.979 1.983 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.242 0.234 0.242
23 11.182 0.371 0.218 1.973 1.982 1.972 1.984 1.970 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.229
24 11.120 0.447 0.194 1.977 1.985 1.975 1.980 1.971 0.010
0.003 0.002 0.006 0.011 0.202 0.133 0.223
37 11.221 0.353 0.253 1.982 1.980 1.970 1.976 1.975 0.003
0.004 0.007 0.006 0.005 0.227 0.241 0.239
38 11.202 0.388 0.210 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.226
39 11.223 0.389 0.219 1.978 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.227 0.234 0.240
40 11.199 0.381 0.212 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.226
41 11.222 0.391 0.218 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.227 0.233 0.239
42 11.198 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.227 0.227
43 11.241 0.441 0.191 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.248
44 11.210 0.350 0.248 1.979 1.976 1.972 1.981 1.975 0.005
0.005 0.007 0.005 0.005 0.241 0.240 0.219
45 11.209 0.401 0.202 1.976 1.979 1.977 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
46 11.223 0.415 0.201 1.979 1.979 1.976 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.233 0.236 0.217
47 11.237 0.436 0.194 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.226 0.248
48 11.208 0.347 0.250 1.979 1.976 1.972 1.981 1.975 0.005
0.005 0.007 0.005 0.004 0.242 0.240 0.219
61 11.177 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.226 0.230
63 11.172 0.336 0.233 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 11.175 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
65 11.173 0.336 0.233 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
66 11.175 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.233 0.232
67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.224
68 11.175 0.347 0.227 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
69 11.180 0.344 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.176 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 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 0.234 0.234 0.225
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.231
89 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 0.230 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 11.184 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 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0324
* Maximum dynamic memory allocated = 452 MB
siesta: ==============================
Begin CG move = 81
==============================
outcoor: Atomic coordinates (fractional):
0.49428480 0.43472767 0.37947798 2 1 O
0.48457812 0.91588167 0.37913079 2 2 O
0.98195186 0.15769576 0.38126084 2 3 O
1.00174330 0.66119251 0.38220382 2 4 O
0.65591617 0.16043183 0.38178884 2 5 O
0.63410244 0.65857570 0.38274376 2 6 O
0.81828783 0.44706377 0.37683687 2 7 O
0.81798810 0.89654891 0.37983009 2 8 O
0.14146177 0.43488979 0.37996027 2 9 O
0.15050772 0.91667394 0.37940453 2 10 O
0.31960827 0.17912573 0.37976060 2 11 O
0.31700663 0.66239221 0.38661962 2 12 O
0.65199081 0.32011369 0.37295497 3 13 Zn
0.64699934 0.83974545 0.36591569 3 14 Zn
0.98010771 0.31953102 0.37424070 3 15 Zn
0.98954036 0.83881913 0.36637933 3 16 Zn
0.31746117 0.33943752 0.36763318 3 17 Zn
0.31804899 0.85284585 0.36634038 3 18 Zn
0.48310105 0.08687516 0.36981925 3 19 Zn
0.66743397 0.52336222 0.34876052 3 20 Zn
0.15729305 0.08704578 0.36970627 3 21 Zn
-0.03325099 0.52153424 0.34870782 3 22 Zn
0.81762687 0.06851215 0.37206379 3 23 Zn
0.81842317 0.61265697 0.39458988 3 24 Zn
0.64824290 0.34810018 0.32730649 2 25 O
0.65141027 0.83732995 0.32381477 2 26 O
0.98458166 0.34637049 0.32783142 2 27 O
0.98327638 0.83742513 0.32385752 2 28 O
0.31540888 0.34336509 0.32419372 2 29 O
0.31834584 0.83085324 0.32334674 2 30 O
0.48176655 0.08837884 0.32427056 2 31 O
0.49253749 0.59065312 0.32853722 2 32 O
0.15409600 0.08685396 0.32391933 2 33 O
0.14078138 0.58885012 0.32791230 2 34 O
0.81743895 0.09163298 0.32499305 2 35 O
0.81721684 0.58018831 0.32122619 2 36 O
0.81745522 0.39665354 0.30729649 3 37 Zn
0.81722122 0.92741112 0.30966484 3 38 Zn
0.14945899 0.42172586 0.30934629 3 39 Zn
0.15242504 0.92132000 0.30973326 3 40 Zn
0.48126014 0.42100247 0.30937232 3 41 Zn
0.48344313 0.92194631 0.30987259 3 42 Zn
0.64860750 0.17078449 0.31067490 3 43 Zn
0.65053012 0.68161552 0.30726227 3 44 Zn
0.31744097 0.17210921 0.30953871 3 45 Zn
0.31727936 0.66648175 0.31036093 3 46 Zn
0.98696117 0.16940480 0.31102581 3 47 Zn
0.98661472 0.68218408 0.30703564 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
0.16341594 0.58953387 0.37981316 1 133 Al
0.47171046 0.59054374 0.37998047 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 82
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.4001 D
Electric field for dipole correction = -0.000000 0.000000 0.002045 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.5848 -118090.8318 -118090.8318 0.0383 -3.9756
Dipole moment in unit cell = 0.0000 -0.0000 -0.8599 D
Electric field for dipole correction = -0.000000 0.000000 0.000238 Ry/Bohr/e
siesta: 2 -118091.1251 -118090.4304 -118090.4308 0.0585 -4.2362
Dipole moment in unit cell = 0.0000 -0.0000 -5.6022 D
Electric field for dipole correction = -0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 3 -118090.5650 -118090.7607 -118090.7725 0.0246 -4.1359
Dipole moment in unit cell = 0.0000 -0.0000 -5.5924 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 4 -118090.5647 -118090.7568 -118090.7568 0.0242 -4.1359
Dipole moment in unit cell = 0.0000 -0.0000 -5.9070 D
Electric field for dipole correction = -0.000000 0.000000 0.001633 Ry/Bohr/e
siesta: 5 -118090.5588 -118090.5647 -118090.5647 0.0077 -4.0485
Dipole moment in unit cell = 0.0000 -0.0000 -5.9607 D
Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e
siesta: 6 -118090.5556 -118090.5630 -118090.5631 0.0060 -4.0494
Dipole moment in unit cell = 0.0000 -0.0000 -6.0747 D
Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e
siesta: 7 -118090.5510 -118090.5415 -118090.5415 0.0025 -4.0607
Dipole moment in unit cell = 0.0000 -0.0000 -6.0572 D
Electric field for dipole correction = -0.000000 0.000000 0.001674 Ry/Bohr/e
siesta: 8 -118090.5504 -118090.5429 -118090.5429 0.0012 -4.0701
Dipole moment in unit cell = 0.0000 -0.0000 -6.0777 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 9 -118090.5500 -118090.5422 -118090.5422 0.0016 -4.0687
Dipole moment in unit cell = 0.0000 -0.0000 -6.0697 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: 10 -118090.5500 -118090.5456 -118090.5456 0.0004 -4.0667
Dipole moment in unit cell = 0.0000 -0.0000 -6.0697 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: E_KS(eV) = -118090.5457
siesta: Atomic forces (eV/Ang):
1 -0.367470 0.477220 -0.139817
2 0.266599 0.112630 -0.069408
3 0.181516 0.140358 -0.013191
4 -0.124151 -0.222282 -0.111460
5 -0.088682 -0.046155 0.047550
6 0.197615 0.113406 -0.260965
7 -0.019831 0.131446 -0.106240
8 -0.060678 -0.039995 0.106957
9 0.201683 0.224206 -0.200876
10 0.084656 0.047287 -0.114694
11 0.004665 -0.065653 -0.126772
12 0.074591 -0.151377 -0.283698
13 -0.056737 -0.110657 0.255892
14 -0.032671 -0.099145 0.255829
15 0.139868 -0.066189 0.084300
16 0.078742 0.092835 0.057127
17 0.009136 -0.042722 -0.017828
18 -0.246503 -0.105770 -0.047713
19 -0.048133 0.022963 0.101910
20 0.437506 -0.209569 -0.155010
21 0.056245 -0.030692 0.124835
22 -0.505622 -0.006172 -0.148826
23 0.043428 -0.002657 -0.128577
24 -0.034324 0.117795 0.041939
25 0.061804 -0.042031 0.029043
26 0.132931 0.148079 -0.266181
27 -0.014093 0.074078 -0.049863
28 -0.071549 0.154090 -0.207499
29 0.064103 -0.038601 0.010374
30 -0.073667 -0.025688 0.062969
31 0.234004 0.132547 -0.145608
32 0.034980 -0.170313 0.144781
33 -0.177733 0.229545 -0.007132
34 0.062436 -0.015266 0.308968
35 -0.060448 0.143302 -0.156866
36 0.049867 -0.199661 0.105845
37 0.039144 0.082753 -0.032377
38 0.095155 0.149907 0.122177
39 0.482437 -0.237679 -0.097146
40 -0.052762 0.060316 0.018003
41 -0.157403 0.061869 -0.036686
42 -0.029343 0.094210 -0.032857
43 0.148883 -0.175261 0.116741
44 -0.096605 -0.169513 -0.275085
45 0.036219 -0.074808 -0.010998
46 0.057553 0.003462 -0.083521
47 -0.161865 0.028249 0.076563
48 -0.136044 -0.202472 0.007962
49 0.001152 -0.036933 0.035626
50 -0.006835 -0.098252 0.396929
51 -0.111942 0.218439 0.676572
52 -0.038531 -0.111647 0.339710
53 0.083149 0.214361 0.700882
54 0.045038 -0.091949 0.391672
55 0.032802 0.323718 0.957204
56 -0.005429 -0.114591 0.462766
57 -0.045755 0.310531 0.914425
58 0.001946 -0.137798 0.262259
59 0.010464 0.226766 0.574339
60 -0.008609 -0.302876 1.217412
61 0.003709 0.077854 0.088433
62 -0.019898 0.041754 -0.086717
63 -0.040514 0.042627 0.108574
64 -0.094027 0.045093 -0.225176
65 0.045451 0.049216 0.125443
66 0.125060 0.027598 -0.231397
67 -0.011826 -0.319774 -0.189497
68 0.002320 0.181513 -0.043534
69 0.120296 -0.347312 -0.358104
70 0.044451 0.318879 -0.207686
71 -0.111598 -0.322103 -0.363639
72 -0.045284 0.305765 -0.204049
73 -0.001198 0.007556 -0.038049
74 0.000691 -0.011188 0.185622
75 0.013771 0.010097 -0.051164
76 0.027706 0.000478 0.109314
77 -0.007962 0.007291 -0.058624
78 -0.022794 0.000439 0.101207
79 0.000698 0.076443 0.092903
80 0.000845 -0.059318 0.043977
81 -0.009983 0.079935 0.099893
82 -0.013327 -0.067950 0.068055
83 0.010026 0.078308 0.113115
84 0.013968 -0.068836 0.071892
85 0.008023 -0.022984 0.091052
86 0.025624 0.094694 -0.001096
87 -0.003229 -0.015498 0.105361
88 -0.003608 0.090121 0.035780
89 -0.006915 -0.026652 0.093768
90 -0.025046 0.095134 0.007291
91 0.008207 -0.040946 -0.163657
92 0.008665 0.016320 -0.113338
93 0.002842 -0.062534 -0.188654
94 0.000281 0.012769 -0.122933
95 -0.011873 -0.042169 -0.173010
96 -0.009468 0.019726 -0.110457
97 0.000519 0.036860 0.153468
98 0.001092 0.007305 0.181647
99 -0.002456 0.038438 0.157229
100 -0.005049 0.007896 0.190616
101 0.002530 0.037746 0.157805
102 0.005642 0.007044 0.190996
103 0.001756 -0.008212 0.048506
104 0.002134 -0.029707 0.018380
105 0.001339 -0.010892 0.039351
106 0.001289 -0.029296 0.012873
107 -0.002745 -0.009593 0.039943
108 -0.002275 -0.028857 0.016526
109 -0.001747 -0.170348 -0.162928
110 -0.003510 -0.165653 -0.185250
111 0.001402 -0.169257 -0.162974
112 0.003473 -0.165253 -0.184834
113 -0.000736 -0.167858 -0.165108
114 -0.000895 -0.163880 -0.190462
115 0.002584 0.051196 -0.209493
116 0.000603 0.086271 -0.205678
117 -0.003178 0.050966 -0.208769
118 -0.002437 0.084480 -0.206497
119 0.000285 0.049435 -0.208504
120 -0.000036 0.083671 -0.202207
121 0.000429 0.072117 -0.344008
122 0.000836 0.060716 -0.336799
123 -0.000020 0.073837 -0.337824
124 0.000277 0.061252 -0.332948
125 -0.000500 0.071515 -0.351968
126 -0.000882 0.059389 -0.348149
127 -0.000003 -0.029132 -0.205290
128 0.000227 -0.031179 -0.207079
129 0.000031 -0.029686 -0.210172
130 -0.000042 -0.031522 -0.209291
131 -0.000013 -0.028013 -0.196998
132 -0.000253 -0.029567 -0.195472
133 -0.083249 -0.023034 -0.306188
134 -0.055600 -0.305854 -0.405832
----------------------------------------
Tot 0.501813 0.277684 -0.779820
----------------------------------------
Max 1.217412
Res 0.177856 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.505622 constrained
Stress-tensor-Voigt (kbar): -18.26 -15.42 -5.79 -0.02 -0.16 -0.05
(Free)E + p*V (eV/cell) -118047.0129
Target enthalpy (eV/cell) -118090.5457
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 2.062 0.497 0.033 0.181 0.270 0.126 0.119 0.060 0.157
0.169 0.119 0.076 0.115 0.140
134 2.063 0.499 0.033 0.184 0.269 0.125 0.118 0.060 0.157
0.167 0.117 0.077 0.117 0.140
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.745 1.791 -0.007 1.700 1.816 1.679 -0.083 -0.097 -0.080
0.004 0.005 0.003 0.005 0.009
2 6.791 1.852 -0.033 1.684 1.885 1.672 -0.087 -0.141 -0.071
0.007 0.007 0.005 0.006 0.006
3 6.786 1.844 -0.030 1.606 1.919 1.713 -0.062 -0.145 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.758 1.805 -0.017 1.762 1.758 1.686 -0.093 -0.088 -0.081
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.609 1.912 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.759 1.804 -0.017 1.771 1.753 1.684 -0.094 -0.088 -0.081
0.008 0.006 0.004 0.003 0.005
7 6.781 1.892 -0.055 1.723 1.791 1.724 -0.108 -0.112 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.799 1.861 -0.039 1.678 1.898 1.678 -0.089 -0.144 -0.074
0.007 0.006 0.004 0.006 0.005
9 6.745 1.791 -0.007 1.705 1.811 1.678 -0.085 -0.095 -0.079
0.004 0.005 0.003 0.005 0.009
10 6.788 1.853 -0.033 1.683 1.881 1.673 -0.086 -0.141 -0.072
0.007 0.007 0.005 0.006 0.006
11 6.785 1.849 -0.032 1.638 1.906 1.697 -0.071 -0.144 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.780 1.774 -0.001 1.749 1.761 1.698 -0.084 -0.069 -0.070
0.007 0.006 0.004 0.002 0.005
25 6.798 1.883 -0.052 1.752 1.745 1.754 -0.111 -0.109 -0.098
0.008 0.007 0.007 0.007 0.006
26 6.815 1.861 -0.045 1.732 1.761 1.780 -0.094 -0.107 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.794 1.885 -0.052 1.745 1.743 1.754 -0.110 -0.109 -0.098
0.008 0.007 0.008 0.007 0.006
28 6.809 1.860 -0.044 1.730 1.760 1.774 -0.093 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.801 1.859 -0.041 1.760 1.753 1.739 -0.103 -0.105 -0.094
0.006 0.008 0.005 0.007 0.006
30 6.803 1.858 -0.041 1.725 1.765 1.771 -0.095 -0.107 -0.104
0.006 0.007 0.005 0.008 0.007
31 6.789 1.861 -0.040 1.725 1.769 1.739 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.741 1.874 -0.043 1.779 1.685 1.698 -0.101 -0.082 -0.097
0.007 0.005 0.006 0.005 0.007
33 6.794 1.861 -0.041 1.725 1.775 1.739 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.748 1.875 -0.045 1.775 1.692 1.705 -0.101 -0.084 -0.099
0.007 0.005 0.006 0.005 0.007
35 6.775 1.863 -0.039 1.715 1.770 1.723 -0.091 -0.107 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.814 1.888 -0.059 1.798 1.789 1.706 -0.120 -0.113 -0.110
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.781 1.742 1.779 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.767 1.758 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.740 1.771 -0.105 -0.101 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.752 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.828 1.857 -0.044 1.777 1.747 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.752 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.779 1.746 1.775 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.801 1.856 -0.040 1.764 1.738 1.754 -0.101 -0.104 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 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 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 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 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.745 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 1.747 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.731 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 11.218 0.406 0.231 1.976 1.977 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.005 0.248 0.222 0.202
14 11.181 0.339 0.247 1.970 1.981 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.202 0.236 0.253
15 11.217 0.417 0.226 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.246 0.218 0.200
16 11.176 0.334 0.247 1.970 1.980 1.974 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.203 0.236 0.252
17 11.172 0.370 0.225 1.976 1.977 1.975 1.983 1.966 0.009
0.007 0.008 0.005 0.007 0.231 0.228 0.204
18 11.187 0.343 0.264 1.967 1.981 1.974 1.973 1.966 0.007
0.004 0.009 0.009 0.006 0.190 0.237 0.258
19 11.194 0.366 0.222 1.974 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.235 0.229 0.232
20 11.146 0.117 0.390 1.979 1.979 1.982 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.243 0.235 0.241
21 11.194 0.366 0.222 1.973 1.982 1.974 1.981 1.972 0.007
0.004 0.007 0.005 0.007 0.234 0.228 0.233
22 11.148 0.121 0.387 1.979 1.979 1.982 1.975 1.977 0.006
0.006 0.004 0.007 0.006 0.243 0.235 0.241
23 11.181 0.369 0.219 1.972 1.982 1.972 1.984 1.970 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.229
24 11.117 0.445 0.194 1.977 1.985 1.975 1.979 1.971 0.009
0.003 0.002 0.006 0.011 0.201 0.133 0.223
37 11.218 0.346 0.257 1.982 1.980 1.971 1.976 1.975 0.003
0.004 0.007 0.006 0.005 0.227 0.241 0.240
38 11.203 0.388 0.210 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.226
39 11.220 0.385 0.222 1.977 1.979 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.226 0.233 0.241
40 11.198 0.380 0.213 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.227
41 11.223 0.392 0.218 1.977 1.980 1.974 1.978 1.979 0.004
0.005 0.007 0.006 0.005 0.225 0.233 0.241
42 11.197 0.382 0.212 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
43 11.242 0.440 0.192 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.227 0.249
44 11.214 0.357 0.246 1.980 1.976 1.972 1.981 1.975 0.006
0.006 0.007 0.005 0.005 0.241 0.240 0.218
45 11.211 0.405 0.200 1.976 1.979 1.977 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.224 0.238
46 11.225 0.423 0.197 1.980 1.980 1.975 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.234 0.217
47 11.237 0.435 0.194 1.975 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.226 0.249
48 11.210 0.351 0.250 1.980 1.976 1.971 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.242 0.240 0.218
61 11.177 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.153 0.317 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.226 0.230
63 11.173 0.336 0.233 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 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.336 0.233 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
66 11.176 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.232
67 11.171 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.233 0.230 0.223
68 11.174 0.347 0.227 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
69 11.180 0.343 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.232
71 11.178 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 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 0.228 0.227
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 0.227
95 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
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 0.227
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 11.173 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 454 MB
siesta: ==============================
Begin CG move = 82
==============================
outcoor: Atomic coordinates (fractional):
0.49487682 0.43524068 0.37956483 2 1 O
0.48400931 0.91618559 0.37895875 2 2 O
0.98168864 0.15767479 0.38103161 2 3 O
1.00084683 0.66080091 0.38166842 2 4 O
0.65586974 0.16030184 0.38156455 2 5 O
0.63471429 0.65784274 0.38234958 2 6 O
0.81854731 0.44631566 0.37651923 2 7 O
0.81887537 0.89650292 0.38003270 2 8 O
0.14167902 0.43552200 0.38012247 2 9 O
0.15020644 0.91675832 0.37919246 2 10 O
0.31924229 0.17931940 0.37967498 2 11 O
0.31752817 0.66540100 0.38454885 2 12 O
0.64949326 0.31981773 0.37270926 3 13 Zn
0.64762942 0.84059332 0.36589192 3 14 Zn
0.98123181 0.31894824 0.37400264 3 15 Zn
0.98901676 0.83773791 0.36655683 3 16 Zn
0.31765627 0.34021756 0.36756339 3 17 Zn
0.31769532 0.85243437 0.36654443 3 18 Zn
0.48278713 0.08703251 0.36960967 3 19 Zn
0.66883062 0.52390802 0.34875349 3 20 Zn
0.15708013 0.08691655 0.36964180 3 21 Zn
-0.03582787 0.52159473 0.34867874 3 22 Zn
0.81784990 0.06843424 0.37212013 3 23 Zn
0.81871620 0.61174899 0.39443171 3 24 Zn
0.64762730 0.34812689 0.32702881 2 25 O
0.65144672 0.83697603 0.32377630 2 26 O
0.98507210 0.34616443 0.32767717 2 27 O
0.98324399 0.83741910 0.32389106 2 28 O
0.31365944 0.34508093 0.32403945 2 29 O
0.31830902 0.83128389 0.32325823 2 30 O
0.48173499 0.08845799 0.32420323 2 31 O
0.49137649 0.59051928 0.32924364 2 32 O
0.15430002 0.08661094 0.32380200 2 33 O
0.14108448 0.58928360 0.32853069 2 34 O
0.81739573 0.09145459 0.32495417 2 35 O
0.81755369 0.57865443 0.32093012 2 36 O
0.81782730 0.39483603 0.30724123 3 37 Zn
0.81692520 0.92706085 0.30961492 3 38 Zn
0.14925837 0.42369526 0.30925229 3 39 Zn
0.15269913 0.92070342 0.30967957 3 40 Zn
0.48234697 0.42040913 0.30928864 3 41 Zn
0.48339171 0.92240810 0.30982300 3 42 Zn
0.64826558 0.17118432 0.31070263 3 43 Zn
0.65172344 0.68179580 0.30730066 3 44 Zn
0.31696777 0.17192441 0.30950902 3 45 Zn
0.31773442 0.66525121 0.31053012 3 46 Zn
0.98752042 0.16972622 0.31100127 3 47 Zn
0.98690108 0.68271113 0.30688546 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
0.16356511 0.59033958 0.37796237 1 133 Al
0.47031559 0.59186738 0.37803370 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 83
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.5470 D
Electric field for dipole correction = -0.000000 0.000000 0.002086 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.6540 -118090.9684 -118090.9685 0.0397 -3.9948
Dipole moment in unit cell = 0.0000 -0.0000 -1.9158 D
Electric field for dipole correction = -0.000000 0.000000 0.000530 Ry/Bohr/e
siesta: 2 -118091.0957 -118090.5326 -118090.5331 0.0520 -4.2808
Dipole moment in unit cell = 0.0000 -0.0000 -5.8321 D
Electric field for dipole correction = -0.000000 0.000000 0.001612 Ry/Bohr/e
siesta: 3 -118090.6426 -118090.8689 -118090.8697 0.0271 -4.1506
Dipole moment in unit cell = 0.0000 -0.0000 -5.8778 D
Electric field for dipole correction = -0.000000 0.000000 0.001625 Ry/Bohr/e
siesta: 4 -118090.6409 -118090.8678 -118090.8678 0.0270 -4.1453
Dipole moment in unit cell = 0.0000 -0.0000 -6.3031 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 5 -118090.6326 -118090.6429 -118090.6429 0.0081 -4.0562
Dipole moment in unit cell = 0.0000 -0.0000 -6.2739 D
Electric field for dipole correction = -0.000000 0.000000 0.001734 Ry/Bohr/e
siesta: 6 -118090.6313 -118090.6389 -118090.6390 0.0072 -4.0630
Dipole moment in unit cell = 0.0000 -0.0000 -6.4201 D
Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 7 -118090.6255 -118090.6173 -118090.6174 0.0027 -4.0696
Dipole moment in unit cell = 0.0000 -0.0000 -6.4088 D
Electric field for dipole correction = -0.000000 0.000000 0.001771 Ry/Bohr/e
siesta: 8 -118090.6250 -118090.6172 -118090.6173 0.0017 -4.0757
Dipole moment in unit cell = 0.0000 -0.0000 -6.4285 D
Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e
siesta: 9 -118090.6244 -118090.6168 -118090.6168 0.0015 -4.0752
Dipole moment in unit cell = 0.0000 -0.0000 -6.4242 D
Electric field for dipole correction = -0.000000 0.000000 0.001776 Ry/Bohr/e
siesta: 10 -118090.6243 -118090.6190 -118090.6190 0.0006 -4.0732
Dipole moment in unit cell = 0.0000 -0.0000 -6.4201 D
Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 11 -118090.6243 -118090.6203 -118090.6203 0.0004 -4.0733
Dipole moment in unit cell = 0.0000 -0.0000 -6.4245 D
Electric field for dipole correction = -0.000000 0.000000 0.001776 Ry/Bohr/e
siesta: E_KS(eV) = -118090.6223
siesta: Atomic forces (eV/Ang):
1 -0.515304 0.594568 -0.247337
2 0.458646 0.138671 -0.098647
3 0.228894 0.075504 -0.014834
4 -0.018067 -0.218922 -0.115676
5 -0.104695 -0.035037 0.028189
6 0.093665 0.116995 -0.308922
7 -0.052879 0.095523 -0.079859
8 -0.245530 0.009253 0.096623
9 0.218773 0.241460 -0.311403
10 0.005244 0.066122 -0.114685
11 0.029553 -0.001990 -0.184717
12 -0.305919 -0.278966 -0.220932
13 0.162982 -0.037487 0.207084
14 -0.026551 -0.133527 0.361233
15 0.232279 0.188960 0.178847
16 0.147452 0.251155 0.066487
17 -0.031101 -0.107360 0.069065
18 -0.217191 -0.183659 -0.064157
19 -0.047982 0.007121 0.214818
20 0.621225 -0.382358 -0.096616
21 0.067014 -0.017331 0.141151
22 -0.411364 -0.090200 -0.144429
23 -0.010908 -0.024983 -0.166038
24 -0.154847 0.039715 0.145725
25 0.122476 -0.073470 0.073052
26 0.100482 0.196853 -0.247847
27 0.011545 0.106678 -0.052043
28 -0.093845 0.118632 -0.221820
29 0.284543 -0.139466 0.012623
30 -0.027330 -0.206677 0.018971
31 0.206977 0.180291 -0.157240
32 0.083343 -0.164344 0.223041
33 -0.206883 0.213371 0.004000
34 0.055948 0.042445 0.355308
35 -0.051790 0.164975 -0.205933
36 0.003955 -0.049986 -0.007535
37 -0.008343 0.104825 -0.052839
38 0.171718 0.198490 0.162924
39 0.422849 -0.440890 -0.041256
40 -0.089407 0.192553 0.070089
41 -0.375996 0.125982 0.020972
42 -0.052480 -0.027733 -0.001258
43 0.218192 -0.290594 0.108961
44 -0.216396 -0.244221 -0.292031
45 0.094043 0.049070 0.023526
46 0.019111 0.124736 -0.021552
47 -0.199834 -0.053376 0.103916
48 -0.157798 -0.225484 0.148311
49 -0.000715 -0.038504 0.009686
50 -0.008605 -0.118466 0.368643
51 -0.122250 0.261531 0.652064
52 -0.047347 -0.123327 0.294975
53 0.085051 0.237396 0.690812
54 0.054664 -0.093128 0.362113
55 0.027995 0.331306 0.942569
56 -0.014392 -0.129330 0.514709
57 -0.044122 0.318091 0.889942
58 0.016618 -0.156481 0.242150
59 0.014029 0.236394 0.556872
60 -0.010208 -0.335512 1.260544
61 0.005041 0.085797 0.101672
62 -0.027685 0.013627 -0.086722
63 -0.036883 0.044486 0.110778
64 -0.099999 0.047940 -0.241247
65 0.039844 0.047253 0.133644
66 0.141083 0.022415 -0.264589
67 -0.015964 -0.333295 -0.182650
68 0.001728 0.191854 -0.028876
69 0.111897 -0.359100 -0.359843
70 0.050946 0.351074 -0.216702
71 -0.096545 -0.334039 -0.372378
72 -0.052353 0.324149 -0.207255
73 -0.001368 0.005317 -0.042147
74 0.001864 -0.007432 0.194685
75 0.013093 0.009762 -0.055701
76 0.029088 0.000728 0.115326
77 -0.007197 0.006798 -0.063318
78 -0.024797 0.002611 0.106462
79 0.000666 0.080397 0.097908
80 0.001452 -0.063249 0.043705
81 -0.007368 0.083850 0.097258
82 -0.014736 -0.073650 0.071001
83 0.007525 0.082476 0.111266
84 0.014559 -0.073728 0.073626
85 0.007922 -0.024704 0.093616
86 0.026591 0.097005 -0.007213
87 -0.003267 -0.019538 0.106394
88 -0.003796 0.093347 0.033721
89 -0.006765 -0.028595 0.096213
90 -0.025871 0.097976 0.002993
91 0.006198 -0.043658 -0.165621
92 0.009733 0.019354 -0.112262
93 0.003121 -0.067102 -0.188771
94 -0.000092 0.016154 -0.122926
95 -0.010166 -0.044833 -0.175523
96 -0.010150 0.022491 -0.109715
97 0.000507 0.037736 0.152830
98 0.001121 0.006472 0.182969
99 -0.002461 0.038815 0.156039
100 -0.005190 0.007292 0.192217
101 0.002509 0.038198 0.156696
102 0.005759 0.006293 0.192697
103 0.001684 -0.007106 0.049240
104 0.002181 -0.030677 0.018205
105 0.001130 -0.010038 0.040155
106 0.001364 -0.030095 0.012484
107 -0.002467 -0.008708 0.040690
108 -0.002405 -0.029688 0.016272
109 -0.001589 -0.170154 -0.162263
110 -0.003642 -0.165822 -0.186102
111 0.001225 -0.169001 -0.162275
112 0.003595 -0.165443 -0.185650
113 -0.000718 -0.167527 -0.164405
114 -0.000871 -0.164116 -0.191475
115 0.002587 0.050114 -0.209407
116 0.000614 0.087266 -0.205886
117 -0.003156 0.049876 -0.208741
118 -0.002484 0.085513 -0.206661
119 0.000260 0.048486 -0.208810
120 0.000004 0.084589 -0.202192
121 0.000389 0.072397 -0.344425
122 0.000867 0.060329 -0.336854
123 -0.000033 0.074128 -0.338274
124 0.000265 0.060865 -0.332987
125 -0.000479 0.071781 -0.352403
126 -0.000907 0.059025 -0.348190
127 -0.000006 -0.029015 -0.204975
128 0.000236 -0.031188 -0.206711
129 0.000031 -0.029555 -0.209863
130 -0.000046 -0.031530 -0.208922
131 -0.000010 -0.027899 -0.196685
132 -0.000256 -0.029573 -0.195104
133 0.039877 0.039686 -0.302311
134 0.324250 -0.448223 -0.443230
----------------------------------------
Tot 0.780270 0.113300 -0.367103
----------------------------------------
Max 1.260544
Res 0.193291 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.621225 constrained
Stress-tensor-Voigt (kbar): -18.65 -15.41 -5.79 0.16 -0.16 -0.04
(Free)E + p*V (eV/cell) -118046.6792
Target enthalpy (eV/cell) -118090.6223
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 2.086 0.507 0.032 0.180 0.271 0.122 0.122 0.061 0.161
0.170 0.122 0.081 0.114 0.141
134 2.084 0.504 0.032 0.183 0.270 0.121 0.121 0.062 0.160
0.168 0.119 0.083 0.118 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.737 1.788 -0.005 1.692 1.821 1.675 -0.080 -0.099 -0.079
0.004 0.005 0.003 0.005 0.008
2 6.791 1.851 -0.033 1.686 1.885 1.671 -0.087 -0.141 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.789 1.843 -0.030 1.608 1.920 1.714 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.759 1.805 -0.017 1.761 1.760 1.688 -0.094 -0.089 -0.081
0.008 0.006 0.005 0.003 0.005
5 6.787 1.846 -0.031 1.610 1.911 1.716 -0.061 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.751 1.802 -0.016 1.769 1.751 1.679 -0.094 -0.088 -0.079
0.008 0.006 0.004 0.003 0.005
7 6.782 1.893 -0.056 1.726 1.788 1.725 -0.109 -0.111 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.799 1.861 -0.039 1.680 1.895 1.678 -0.089 -0.143 -0.074
0.007 0.006 0.005 0.006 0.005
9 6.738 1.789 -0.005 1.699 1.812 1.672 -0.082 -0.096 -0.077
0.004 0.005 0.003 0.005 0.009
10 6.790 1.851 -0.032 1.684 1.883 1.674 -0.086 -0.141 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.783 1.849 -0.032 1.638 1.903 1.696 -0.071 -0.144 -0.085
0.005 0.006 0.004 0.006 0.007
12 6.787 1.777 -0.004 1.748 1.771 1.701 -0.088 -0.071 -0.071
0.008 0.006 0.004 0.002 0.005
25 6.801 1.883 -0.053 1.754 1.749 1.751 -0.112 -0.110 -0.098
0.008 0.008 0.008 0.007 0.006
26 6.815 1.861 -0.045 1.729 1.762 1.782 -0.093 -0.108 -0.108
0.006 0.008 0.006 0.008 0.007
27 6.795 1.884 -0.052 1.745 1.744 1.754 -0.110 -0.109 -0.097
0.008 0.008 0.008 0.007 0.006
28 6.807 1.860 -0.043 1.727 1.760 1.773 -0.092 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.797 1.858 -0.040 1.759 1.752 1.736 -0.103 -0.104 -0.093
0.006 0.007 0.005 0.007 0.006
30 6.800 1.857 -0.040 1.721 1.768 1.766 -0.095 -0.108 -0.102
0.006 0.007 0.005 0.008 0.007
31 6.791 1.861 -0.041 1.725 1.770 1.740 -0.094 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.736 1.867 -0.040 1.785 1.673 1.699 -0.101 -0.079 -0.097
0.006 0.005 0.006 0.005 0.007
33 6.794 1.861 -0.041 1.725 1.776 1.738 -0.094 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.745 1.869 -0.042 1.780 1.679 1.710 -0.101 -0.081 -0.099
0.007 0.005 0.006 0.005 0.007
35 6.772 1.863 -0.038 1.712 1.769 1.722 -0.091 -0.107 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.815 1.888 -0.059 1.800 1.789 1.705 -0.121 -0.113 -0.110
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.780 1.743 1.778 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.767 1.758 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.771 1.740 1.772 -0.105 -0.100 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.766 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.745 1.753 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.827 1.857 -0.044 1.777 1.745 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.753 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.780 1.744 1.776 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.799 1.857 -0.040 1.764 1.736 1.753 -0.101 -0.104 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.762 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 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 1.747 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.761 -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 1.731 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 11.217 0.405 0.233 1.976 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.002 0.005 0.248 0.221 0.202
14 11.183 0.344 0.246 1.970 1.981 1.974 1.975 1.971 0.006
0.004 0.008 0.007 0.006 0.203 0.235 0.253
15 11.214 0.416 0.226 1.976 1.979 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.245 0.217 0.200
16 11.172 0.329 0.249 1.969 1.980 1.974 1.975 1.972 0.006
0.004 0.008 0.007 0.006 0.204 0.236 0.252
17 11.177 0.375 0.224 1.976 1.977 1.975 1.983 1.966 0.009
0.007 0.009 0.005 0.007 0.232 0.228 0.206
18 11.178 0.331 0.266 1.966 1.981 1.973 1.974 1.967 0.007
0.004 0.008 0.008 0.007 0.193 0.237 0.256
19 11.195 0.364 0.222 1.974 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.235 0.228 0.233
20 11.143 0.106 0.397 1.979 1.979 1.982 1.975 1.976 0.005
0.006 0.004 0.007 0.006 0.244 0.236 0.241
21 11.192 0.365 0.222 1.973 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.005 0.007 0.234 0.228 0.232
22 11.143 0.108 0.395 1.979 1.979 1.982 1.975 1.977 0.005
0.006 0.004 0.007 0.006 0.244 0.236 0.240
23 11.179 0.368 0.220 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.228 0.224 0.229
24 11.114 0.442 0.195 1.977 1.985 1.976 1.979 1.972 0.009
0.003 0.002 0.006 0.011 0.200 0.133 0.223
37 11.215 0.340 0.261 1.982 1.980 1.971 1.976 1.974 0.002
0.004 0.007 0.006 0.005 0.227 0.241 0.240
38 11.204 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.238 0.226 0.226
39 11.218 0.380 0.225 1.977 1.979 1.974 1.978 1.979 0.004
0.005 0.007 0.005 0.005 0.225 0.233 0.242
40 11.197 0.378 0.214 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.227
41 11.223 0.394 0.218 1.977 1.980 1.974 1.977 1.979 0.004
0.005 0.007 0.006 0.005 0.222 0.233 0.242
42 11.196 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.226 0.226
43 11.244 0.439 0.194 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.250
44 11.217 0.362 0.245 1.980 1.975 1.972 1.982 1.975 0.006
0.006 0.007 0.005 0.005 0.241 0.241 0.217
45 11.213 0.409 0.199 1.976 1.979 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.228 0.223 0.238
46 11.228 0.431 0.194 1.980 1.980 1.975 1.978 1.974 0.006
0.006 0.009 0.007 0.006 0.235 0.231 0.216
47 11.237 0.435 0.195 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.212 0.355 0.249 1.980 1.975 1.971 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.242 0.240 0.217
61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 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 11.177 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.336 0.233 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
66 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.232
67 11.170 0.341 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.223
68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.231
69 11.180 0.343 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.225
70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.179 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 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 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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
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 0.228 0.227
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 11.173 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 456 MB
siesta: ==============================
Begin CG move = 83
==============================
outcoor: Atomic coordinates (fractional):
0.49546884 0.43575370 0.37965168 2 1 O
0.48344049 0.91648951 0.37878671 2 2 O
0.98142543 0.15765381 0.38080239 2 3 O
0.99995035 0.66040932 0.38113302 2 4 O
0.65582330 0.16017184 0.38134026 2 5 O
0.63532613 0.65710978 0.38195541 2 6 O
0.81880679 0.44556754 0.37620159 2 7 O
0.81976265 0.89645694 0.38023530 2 8 O
0.14189626 0.43615421 0.38028466 2 9 O
0.14990516 0.91684270 0.37898039 2 10 O
0.31887632 0.17951307 0.37958937 2 11 O
0.31804972 0.66840980 0.38247807 2 12 O
0.64699571 0.31952177 0.37246356 3 13 Zn
0.64825949 0.84144119 0.36586816 3 14 Zn
0.98235591 0.31836545 0.37376458 3 15 Zn
0.98849316 0.83665668 0.36673433 3 16 Zn
0.31785136 0.34099760 0.36749360 3 17 Zn
0.31734165 0.85202288 0.36674848 3 18 Zn
0.48247321 0.08718986 0.36940009 3 19 Zn
0.67022727 0.52445383 0.34874646 3 20 Zn
0.15686722 0.08678732 0.36957733 3 21 Zn
-0.03840476 0.52165521 0.34864966 3 22 Zn
0.81807293 0.06835632 0.37217648 3 23 Zn
0.81900922 0.61084101 0.39427353 3 24 Zn
0.64701171 0.34815359 0.32675113 2 25 O
0.65148317 0.83662211 0.32373783 2 26 O
0.98556254 0.34595837 0.32752291 2 27 O
0.98321160 0.83741307 0.32392460 2 28 O
0.31191000 0.34679676 0.32388518 2 29 O
0.31827219 0.83171455 0.32316972 2 30 O
0.48170342 0.08853713 0.32413590 2 31 O
0.49021549 0.59038544 0.32995007 2 32 O
0.15450404 0.08636791 0.32368467 2 33 O
0.14138758 0.58971708 0.32914909 2 34 O
0.81735250 0.09127621 0.32491528 2 35 O
0.81789053 0.57712056 0.32063406 2 36 O
0.81819937 0.39301852 0.30718597 3 37 Zn
0.81662919 0.92671058 0.30956500 3 38 Zn
0.14905774 0.42566465 0.30915830 3 39 Zn
0.15297323 0.92008685 0.30962588 3 40 Zn
0.48343379 0.41981580 0.30920497 3 41 Zn
0.48334029 0.92286990 0.30977342 3 42 Zn
0.64792367 0.17158416 0.31073037 3 43 Zn
0.65291676 0.68197609 0.30733905 3 44 Zn
0.31649457 0.17173962 0.30947933 3 45 Zn
0.31818948 0.66402067 0.31069932 3 46 Zn
0.98807967 0.17004764 0.31097672 3 47 Zn
0.98718745 0.68323818 0.30673528 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
0.16371428 0.59114530 0.37611159 1 133 Al
0.46892073 0.59319102 0.37608692 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 84
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.6712 D
Electric field for dipole correction = -0.000000 0.000000 0.002120 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.6627 -118091.0668 -118091.0668 0.0334 -4.0154
Dipole moment in unit cell = 0.0000 -0.0000 -3.0595 D
Electric field for dipole correction = -0.000000 0.000000 0.000846 Ry/Bohr/e
siesta: 2 -118090.9889 -118090.5753 -118090.5761 0.0464 -4.3281
Dipole moment in unit cell = 0.0000 -0.0000 -6.1518 D
Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e
siesta: 3 -118090.6573 -118090.9285 -118090.9286 0.0267 -4.1558
Dipole moment in unit cell = 0.0000 -0.0000 -6.2050 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: 4 -118090.6552 -118090.9279 -118090.9279 0.0264 -4.1499
Dipole moment in unit cell = 0.0000 -0.0000 -6.6802 D
Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 5 -118090.6452 -118090.6656 -118090.6656 0.0082 -4.0664
Dipole moment in unit cell = 0.0000 -0.0000 -6.6781 D
Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 6 -118090.6434 -118090.6597 -118090.6599 0.0068 -4.0703
Dipole moment in unit cell = 0.0000 -0.0000 -6.7737 D
Electric field for dipole correction = -0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 7 -118090.6392 -118090.6346 -118090.6347 0.0027 -4.0778
Dipole moment in unit cell = 0.0000 -0.0000 -6.7549 D
Electric field for dipole correction = -0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 8 -118090.6384 -118090.6334 -118090.6335 0.0012 -4.0840
Dipole moment in unit cell = 0.0000 -0.0000 -6.7728 D
Electric field for dipole correction = -0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 9 -118090.6381 -118090.6315 -118090.6317 0.0014 -4.0819
Dipole moment in unit cell = 0.0000 -0.0000 -6.7686 D
Electric field for dipole correction = -0.000000 0.000000 0.001871 Ry/Bohr/e
siesta: 10 -118090.6380 -118090.6342 -118090.6343 0.0004 -4.0797
Dipole moment in unit cell = 0.0000 -0.0000 -6.7683 D
Electric field for dipole correction = -0.000000 0.000000 0.001871 Ry/Bohr/e
siesta: E_KS(eV) = -118090.6346
siesta: Atomic forces (eV/Ang):
1 -0.663326 0.766867 -0.372035
2 0.646529 0.169685 -0.120935
3 0.266880 0.006516 0.005958
4 0.091648 -0.229109 -0.191741
5 -0.119735 -0.024618 -0.013844
6 -0.047059 0.112238 -0.352406
7 -0.090820 0.046439 -0.021213
8 -0.425716 0.060458 0.077192
9 0.240753 0.337263 -0.444171
10 -0.081531 0.086406 -0.117584
11 0.057304 0.057677 -0.244888
12 -0.676754 -0.401155 -0.107639
13 0.182895 0.037667 0.190420
14 -0.055820 -0.106948 0.462798
15 0.276511 0.438698 0.273589
16 0.219098 0.408032 0.073828
17 -0.075103 -0.126425 0.169881
18 -0.190943 -0.230684 -0.096450
19 -0.055240 -0.022659 0.304305
20 0.702334 -0.536747 -0.037046
21 0.071923 -0.006829 0.155198
22 -0.215771 -0.190737 -0.112178
23 -0.068193 -0.052800 -0.196228
24 -0.256101 -0.068198 0.224081
25 0.192148 -0.103284 0.124139
26 0.067116 0.243511 -0.227222
27 0.039912 0.144646 -0.060098
28 -0.115597 0.079076 -0.238643
29 0.505611 -0.268423 0.021511
30 0.021598 -0.377736 -0.031807
31 0.180702 0.229732 -0.166487
32 0.076285 -0.113348 0.248302
33 -0.238137 0.199219 0.016716
34 0.049994 0.083054 0.410265
35 -0.045983 0.184250 -0.253471
36 -0.051426 0.101904 -0.136506
37 -0.048439 0.325208 -0.059437
38 0.243936 0.232361 0.192799
39 0.323627 -0.381616 -0.021720
40 -0.122584 0.302477 0.126801
41 -0.658060 0.168915 0.059856
42 -0.065871 -0.121921 0.029918
43 0.280460 -0.407822 0.107302
44 -0.286423 -0.322089 -0.325011
45 0.143158 0.161071 0.053925
46 -0.031583 0.341715 0.001455
47 -0.222773 -0.138511 0.133845
48 -0.178712 -0.209430 0.275895
49 -0.002992 -0.039413 -0.014730
50 -0.010070 -0.138975 0.341331
51 -0.132603 0.304769 0.628784
52 -0.056607 -0.135780 0.250240
53 0.085843 0.261335 0.681373
54 0.064509 -0.095152 0.332470
55 0.023063 0.338809 0.928175
56 -0.022890 -0.143721 0.567282
57 -0.042783 0.325158 0.865454
58 0.031871 -0.175644 0.221877
59 0.018028 0.246148 0.540120
60 -0.012013 -0.368660 1.304253
61 0.006320 0.093965 0.114723
62 -0.035890 -0.014650 -0.087955
63 -0.033189 0.046275 0.113036
64 -0.105059 0.050343 -0.257357
65 0.034188 0.045478 0.141789
66 0.156409 0.017425 -0.298432
67 -0.019936 -0.346692 -0.176071
68 0.001404 0.203436 -0.015207
69 0.102971 -0.370558 -0.361056
70 0.057219 0.383279 -0.226273
71 -0.080925 -0.345774 -0.381325
72 -0.059506 0.342039 -0.210903
73 -0.001423 0.003111 -0.046191
74 0.003280 -0.003678 0.203495
75 0.012432 0.009308 -0.060279
76 0.030105 0.000977 0.121413
77 -0.006477 0.006151 -0.068061
78 -0.026638 0.004881 0.112279
79 0.000536 0.084497 0.102760
80 0.001871 -0.067348 0.043694
81 -0.004764 0.087706 0.094653
82 -0.015926 -0.079400 0.074202
83 0.005054 0.086488 0.109337
84 0.015177 -0.078407 0.075290
85 0.007776 -0.026299 0.096252
86 0.027400 0.099240 -0.013317
87 -0.003264 -0.023432 0.107520
88 -0.003907 0.096468 0.031402
89 -0.006607 -0.030421 0.098764
90 -0.026625 0.100774 -0.001111
91 0.004198 -0.046443 -0.167746
92 0.010733 0.022393 -0.111349
93 0.003361 -0.071604 -0.188876
94 -0.000530 0.019503 -0.123036
95 -0.008430 -0.047537 -0.178083
96 -0.010707 0.025224 -0.109087
97 0.000530 0.038651 0.152345
98 0.001156 0.005754 0.184447
99 -0.002447 0.039271 0.154971
100 -0.005320 0.006803 0.193961
101 0.002482 0.038682 0.155697
102 0.005905 0.005684 0.194469
103 0.001688 -0.006089 0.049990
104 0.002226 -0.031685 0.018133
105 0.000848 -0.009275 0.041036
106 0.001428 -0.030946 0.012224
107 -0.002192 -0.007894 0.041503
108 -0.002536 -0.030608 0.016205
109 -0.001428 -0.169994 -0.161800
110 -0.003747 -0.166040 -0.187127
111 0.001053 -0.168778 -0.161803
112 0.003690 -0.165690 -0.186652
113 -0.000709 -0.167246 -0.163900
114 -0.000863 -0.164413 -0.192663
115 0.002571 0.049130 -0.209440
116 0.000605 0.088286 -0.206219
117 -0.003119 0.048885 -0.208813
118 -0.002519 0.086582 -0.206933
119 0.000237 0.047630 -0.209245
120 0.000047 0.085548 -0.202329
121 0.000362 0.072781 -0.344194
122 0.000896 0.060078 -0.336247
123 -0.000044 0.074541 -0.338073
124 0.000259 0.060612 -0.332377
125 -0.000437 0.072146 -0.352178
126 -0.000939 0.058795 -0.347586
127 -0.000007 -0.029026 -0.205465
128 0.000242 -0.031317 -0.207150
129 0.000030 -0.029556 -0.210361
130 -0.000050 -0.031658 -0.209360
131 -0.000008 -0.027912 -0.197177
132 -0.000259 -0.029698 -0.195542
133 0.115997 0.036051 -0.255886
134 0.722712 -0.651244 -0.404423
----------------------------------------
Tot 0.605045 0.566427 -0.021222
----------------------------------------
Max 1.304253
Res 0.220002 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.766867 constrained
Stress-tensor-Voigt (kbar): -19.06 -15.38 -5.89 0.36 -0.17 -0.05
(Free)E + p*V (eV/cell) -118046.1589
Target enthalpy (eV/cell) -118090.6348
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 2.109 0.517 0.031 0.179 0.271 0.119 0.126 0.063 0.165
0.171 0.124 0.086 0.114 0.143
134 2.101 0.509 0.032 0.184 0.269 0.117 0.124 0.065 0.164
0.167 0.121 0.088 0.119 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.728 1.785 -0.003 1.681 1.824 1.670 -0.075 -0.101 -0.079
0.004 0.005 0.003 0.006 0.008
2 6.791 1.850 -0.032 1.689 1.884 1.669 -0.087 -0.141 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.792 1.843 -0.030 1.610 1.920 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.759 1.805 -0.018 1.760 1.762 1.690 -0.095 -0.090 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.743 1.801 -0.015 1.767 1.749 1.673 -0.094 -0.087 -0.077
0.007 0.006 0.005 0.003 0.005
7 6.783 1.895 -0.057 1.729 1.785 1.725 -0.110 -0.111 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.798 1.861 -0.039 1.682 1.892 1.677 -0.090 -0.143 -0.073
0.007 0.006 0.005 0.006 0.005
9 6.728 1.787 -0.003 1.691 1.812 1.666 -0.079 -0.096 -0.076
0.004 0.005 0.003 0.005 0.008
10 6.792 1.849 -0.032 1.685 1.885 1.675 -0.087 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.780 1.850 -0.032 1.638 1.900 1.695 -0.071 -0.143 -0.084
0.005 0.006 0.004 0.006 0.007
12 6.796 1.781 -0.008 1.748 1.781 1.706 -0.092 -0.072 -0.072
0.008 0.006 0.004 0.002 0.004
25 6.804 1.882 -0.053 1.756 1.754 1.749 -0.112 -0.111 -0.097
0.008 0.008 0.008 0.007 0.006
26 6.815 1.861 -0.045 1.725 1.763 1.783 -0.092 -0.108 -0.108
0.006 0.008 0.006 0.009 0.007
27 6.795 1.884 -0.052 1.744 1.746 1.753 -0.110 -0.109 -0.097
0.008 0.008 0.008 0.007 0.006
28 6.805 1.861 -0.043 1.724 1.760 1.772 -0.091 -0.107 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.794 1.857 -0.039 1.758 1.752 1.733 -0.103 -0.104 -0.092
0.006 0.007 0.005 0.007 0.006
30 6.797 1.857 -0.039 1.718 1.771 1.762 -0.094 -0.108 -0.101
0.006 0.007 0.005 0.007 0.006
31 6.792 1.862 -0.041 1.724 1.771 1.741 -0.094 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.734 1.858 -0.036 1.791 1.667 1.702 -0.101 -0.077 -0.097
0.006 0.004 0.006 0.005 0.006
33 6.795 1.862 -0.041 1.725 1.777 1.737 -0.094 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.743 1.861 -0.039 1.785 1.671 1.715 -0.101 -0.079 -0.100
0.007 0.005 0.006 0.005 0.007
35 6.769 1.863 -0.038 1.709 1.768 1.721 -0.090 -0.107 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.816 1.888 -0.060 1.802 1.789 1.704 -0.122 -0.113 -0.109
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.779 1.745 1.778 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.043 1.767 1.758 1.763 -0.106 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.770 1.740 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.766 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.772 1.737 1.774 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.826 1.857 -0.044 1.778 1.743 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.858 -0.046 1.782 1.742 1.777 -0.109 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.797 1.857 -0.040 1.763 1.734 1.751 -0.100 -0.104 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.769 1.745 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.761 -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 1.731 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 11.216 0.403 0.234 1.975 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.003 0.005 0.248 0.220 0.202
14 11.186 0.348 0.244 1.970 1.981 1.974 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.203 0.234 0.253
15 11.212 0.414 0.227 1.976 1.979 1.974 1.989 1.962 0.010
0.006 0.007 0.002 0.006 0.244 0.216 0.200
16 11.169 0.325 0.250 1.968 1.980 1.974 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.205 0.236 0.252
17 11.183 0.379 0.223 1.976 1.977 1.975 1.982 1.966 0.009
0.007 0.009 0.005 0.007 0.233 0.227 0.207
18 11.169 0.319 0.269 1.966 1.981 1.973 1.974 1.967 0.008
0.004 0.008 0.008 0.007 0.196 0.237 0.254
19 11.195 0.363 0.223 1.974 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.236 0.228 0.233
20 11.141 0.097 0.404 1.979 1.979 1.982 1.974 1.976 0.005
0.006 0.004 0.007 0.005 0.246 0.237 0.239
21 11.190 0.363 0.223 1.973 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.227 0.232
22 11.138 0.097 0.404 1.979 1.979 1.982 1.974 1.977 0.005
0.006 0.004 0.006 0.005 0.244 0.237 0.239
23 11.177 0.366 0.221 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.228 0.223 0.228
24 11.113 0.440 0.195 1.978 1.985 1.976 1.979 1.972 0.009
0.003 0.002 0.006 0.011 0.200 0.134 0.222
37 11.212 0.333 0.265 1.982 1.980 1.971 1.975 1.973 0.002
0.004 0.006 0.006 0.005 0.227 0.241 0.240
38 11.205 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.239 0.226 0.226
39 11.215 0.375 0.228 1.976 1.978 1.973 1.977 1.980 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.244
40 11.196 0.377 0.215 1.977 1.979 1.976 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.237 0.226 0.228
41 11.222 0.394 0.219 1.977 1.980 1.973 1.977 1.978 0.004
0.005 0.007 0.006 0.005 0.220 0.233 0.244
42 11.195 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.226 0.226
43 11.245 0.437 0.195 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.251
44 11.220 0.367 0.245 1.980 1.975 1.972 1.982 1.974 0.006
0.006 0.007 0.005 0.005 0.240 0.241 0.216
45 11.215 0.412 0.198 1.975 1.979 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.227 0.223 0.238
46 11.230 0.439 0.190 1.980 1.980 1.974 1.977 1.974 0.006
0.007 0.009 0.007 0.006 0.236 0.229 0.215
47 11.237 0.434 0.195 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.214 0.359 0.249 1.980 1.975 1.970 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.241 0.240 0.215
61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
64 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.172 0.336 0.233 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 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.232
67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.180 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.232 0.233
71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 0.233 0.232
86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 457 MB
siesta: ==============================
Begin CG move = 84
==============================
outcoor: Atomic coordinates (fractional):
0.49531324 0.43561886 0.37962886 2 1 O
0.48359000 0.91640963 0.37883193 2 2 O
0.98149461 0.15765933 0.38086264 2 3 O
1.00018598 0.66051224 0.38127374 2 4 O
0.65583551 0.16020601 0.38139921 2 5 O
0.63516532 0.65730242 0.38205901 2 6 O
0.81873859 0.44576417 0.37628508 2 7 O
0.81952944 0.89646902 0.38018205 2 8 O
0.14183916 0.43598804 0.38024203 2 9 O
0.14998434 0.91682052 0.37903613 2 10 O
0.31897251 0.17946216 0.37961187 2 11 O
0.31791264 0.66761899 0.38302234 2 12 O
0.64765215 0.31959956 0.37252814 3 13 Zn
0.64809388 0.84121834 0.36587441 3 14 Zn
0.98206046 0.31851863 0.37382715 3 15 Zn
0.98863078 0.83694087 0.36668768 3 16 Zn
0.31780008 0.34079258 0.36751194 3 17 Zn
0.31743461 0.85213103 0.36669485 3 18 Zn
0.48255572 0.08714850 0.36945518 3 19 Zn
0.66986018 0.52431038 0.34874831 3 20 Zn
0.15692318 0.08682128 0.36959428 3 21 Zn
-0.03772747 0.52163932 0.34865730 3 22 Zn
0.81801431 0.06837680 0.37216167 3 23 Zn
0.81893221 0.61107966 0.39431510 3 24 Zn
0.64717351 0.34814657 0.32682412 2 25 O
0.65147359 0.83671514 0.32374794 2 26 O
0.98543363 0.34601253 0.32756346 2 27 O
0.98322011 0.83741465 0.32391579 2 28 O
0.31236981 0.34634578 0.32392573 2 29 O
0.31828187 0.83160136 0.32319299 2 30 O
0.48171172 0.08851633 0.32415360 2 31 O
0.49052064 0.59042062 0.32976440 2 32 O
0.15445042 0.08643179 0.32371551 2 33 O
0.14130791 0.58960315 0.32898655 2 34 O
0.81736386 0.09132309 0.32492550 2 35 O
0.81780200 0.57752372 0.32071187 2 36 O
0.81810158 0.39349622 0.30720050 3 37 Zn
0.81670699 0.92680265 0.30957812 3 38 Zn
0.14911047 0.42514703 0.30918301 3 39 Zn
0.15290119 0.92024890 0.30963999 3 40 Zn
0.48314814 0.41997175 0.30922696 3 41 Zn
0.48335380 0.92274853 0.30978645 3 42 Zn
0.64801354 0.17147907 0.31072308 3 43 Zn
0.65260311 0.68192870 0.30732896 3 44 Zn
0.31661894 0.17178819 0.30948714 3 45 Zn
0.31806987 0.66434409 0.31065485 3 46 Zn
0.98793268 0.16996316 0.31098317 3 47 Zn
0.98711218 0.68309965 0.30677476 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
0.16367507 0.59093353 0.37659804 1 133 Al
0.46928735 0.59284312 0.37659860 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 85
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3041 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.6483 -118090.5008 -118090.5010 0.0289 -4.1084
Dipole moment in unit cell = 0.0000 -0.0000 -8.2020 D
Electric field for dipole correction = -0.000000 0.000000 0.002267 Ry/Bohr/e
siesta: 2 -118090.6717 -118090.6119 -118090.6120 0.0247 -3.9383
Dipole moment in unit cell = 0.0000 -0.0000 -6.8674 D
Electric field for dipole correction = -0.000000 0.000000 0.001898 Ry/Bohr/e
siesta: 3 -118090.6399 -118090.5396 -118090.5426 0.0198 -4.0557
Dipole moment in unit cell = 0.0000 -0.0000 -6.9110 D
Electric field for dipole correction = -0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 4 -118090.6397 -118090.5494 -118090.5496 0.0176 -4.0527
Dipole moment in unit cell = 0.0000 -0.0000 -6.7284 D
Electric field for dipole correction = -0.000000 0.000000 0.001860 Ry/Bohr/e
siesta: 5 -118090.6411 -118090.6276 -118090.6277 0.0027 -4.0822
Dipole moment in unit cell = 0.0000 -0.0000 -6.7284 D
Electric field for dipole correction = -0.000000 0.000000 0.001860 Ry/Bohr/e
siesta: 6 -118090.6407 -118090.6324 -118090.6324 0.0017 -4.0787
Dipole moment in unit cell = 0.0000 -0.0000 -6.6790 D
Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 7 -118090.6410 -118090.6380 -118090.6381 0.0008 -4.0792
Dipole moment in unit cell = 0.0000 -0.0000 -6.6772 D
Electric field for dipole correction = -0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 8 -118090.6409 -118090.6399 -118090.6400 0.0004 -4.0782
Dipole moment in unit cell = 0.0000 -0.0000 -6.6821 D
Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: E_KS(eV) = -118090.6399
siesta: Atomic forces (eV/Ang):
1 -0.626051 0.719729 -0.339915
2 0.596851 0.160587 -0.115210
3 0.257014 0.024984 -0.001610
4 0.065007 -0.218073 -0.164339
5 -0.115756 -0.026419 0.000049
6 -0.010037 0.116806 -0.336780
7 -0.081210 0.058777 -0.038485
8 -0.378442 0.046908 0.083580
9 0.233986 0.308758 -0.410416
10 -0.057581 0.079787 -0.116358
11 0.049561 0.042018 -0.228241
12 -0.581982 -0.362191 -0.156800
13 0.208068 0.020303 0.187053
14 -0.050855 -0.119218 0.433111
15 0.273202 0.371629 0.251988
16 0.199807 0.376075 0.070970
17 -0.064063 -0.134247 0.146849
18 -0.198932 -0.223482 -0.099801
19 -0.050119 -0.010061 0.284354
20 0.692195 -0.501924 -0.050575
21 0.070586 -0.009110 0.151014
22 -0.267723 -0.165199 -0.111752
23 -0.052729 -0.044761 -0.189705
24 -0.230539 -0.040133 0.208600
25 0.174501 -0.095954 0.108833
26 0.075786 0.232116 -0.232558
27 0.031840 0.136062 -0.057269
28 -0.109482 0.089139 -0.233767
29 0.448053 -0.232853 0.017457
30 0.008653 -0.336511 -0.016735
31 0.187367 0.216222 -0.164935
32 0.077717 -0.130609 0.260921
33 -0.230033 0.202206 0.013019
34 0.050540 0.072957 0.390500
35 -0.046941 0.179939 -0.241733
36 -0.034659 0.064333 -0.100762
37 -0.042556 0.268250 -0.057014
38 0.222500 0.223279 0.185097
39 0.349133 -0.415830 -0.025744
40 -0.113520 0.278576 0.112160
41 -0.580494 0.152779 0.044978
42 -0.059814 -0.099746 0.020461
43 0.266855 -0.380586 0.105517
44 -0.273660 -0.300010 -0.319008
45 0.130199 0.132116 0.046705
46 -0.016667 0.278045 0.004780
47 -0.215788 -0.115366 0.129095
48 -0.171796 -0.217587 0.240838
49 -0.002208 -0.039637 -0.008004
50 -0.009757 -0.133841 0.347943
51 -0.129879 0.293585 0.634978
52 -0.054105 -0.132392 0.261660
53 0.085881 0.254765 0.683584
54 0.061920 -0.094498 0.339893
55 0.024406 0.337122 0.931939
56 -0.020380 -0.139955 0.553281
57 -0.042863 0.323675 0.871863
58 0.027558 -0.170481 0.226514
59 0.016682 0.243817 0.544254
60 -0.011432 -0.360229 1.292561
61 0.005990 0.091704 0.111432
62 -0.033595 -0.007336 -0.087312
63 -0.034086 0.045725 0.112450
64 -0.104083 0.049799 -0.253423
65 0.035618 0.045790 0.139693
66 0.152565 0.018816 -0.289810
67 -0.018893 -0.343288 -0.177786
68 0.001410 0.200422 -0.018489
69 0.105234 -0.367715 -0.360914
70 0.055736 0.375039 -0.223541
71 -0.085011 -0.342875 -0.379071
72 -0.057714 0.337738 -0.209847
73 -0.001410 0.003628 -0.045234
74 0.002825 -0.004637 0.201488
75 0.012582 0.009423 -0.059178
76 0.029936 0.000942 0.119975
77 -0.006650 0.006380 -0.066871
78 -0.026207 0.004234 0.110725
79 0.000568 0.083421 0.101646
80 0.001815 -0.066315 0.043690
81 -0.005374 0.086768 0.095292
82 -0.015700 -0.077932 0.073327
83 0.005629 0.085611 0.109807
84 0.015043 -0.077293 0.074901
85 0.007818 -0.025932 0.095537
86 0.027212 0.098680 -0.011855
87 -0.003271 -0.022525 0.107154
88 -0.003906 0.095702 0.031953
89 -0.006655 -0.029984 0.098074
90 -0.026418 0.100073 -0.000224
91 0.004668 -0.045729 -0.167179
92 0.010498 0.021662 -0.111540
93 0.003306 -0.070499 -0.188854
94 -0.000412 0.018684 -0.122972
95 -0.008836 -0.046867 -0.177444
96 -0.010600 0.024578 -0.109216
97 0.000517 0.038398 0.152444
98 0.001140 0.005889 0.184052
99 -0.002448 0.039141 0.155219
100 -0.005275 0.006877 0.193515
101 0.002486 0.038536 0.155916
102 0.005841 0.005819 0.194014
103 0.001675 -0.006319 0.049832
104 0.002205 -0.031389 0.018158
105 0.000925 -0.009430 0.040829
106 0.001420 -0.030701 0.012269
107 -0.002264 -0.008066 0.041310
108 -0.002505 -0.030358 0.016193
109 -0.001459 -0.170008 -0.161838
110 -0.003728 -0.165964 -0.186800
111 0.001091 -0.168807 -0.161832
112 0.003673 -0.165609 -0.186333
113 -0.000711 -0.167281 -0.163954
114 -0.000863 -0.164319 -0.192277
115 0.002572 0.049343 -0.209385
116 0.000610 0.087993 -0.206077
117 -0.003126 0.049100 -0.208755
118 -0.002514 0.086285 -0.206806
119 0.000243 0.047818 -0.209083
120 0.000035 0.085274 -0.202232
121 0.000366 0.072636 -0.344495
122 0.000898 0.060112 -0.336645
123 -0.000044 0.074391 -0.338352
124 0.000243 0.060657 -0.332767
125 -0.000444 0.072003 -0.352464
126 -0.000917 0.058814 -0.347988
127 -0.000008 -0.028969 -0.205007
128 0.000242 -0.031239 -0.206697
129 0.000030 -0.029499 -0.209902
130 -0.000050 -0.031579 -0.208910
131 -0.000008 -0.027856 -0.196718
132 -0.000258 -0.029620 -0.195090
133 0.099949 0.040357 -0.274627
134 0.619449 -0.594275 -0.420469
----------------------------------------
Tot 0.702433 0.418487 -0.116483
----------------------------------------
Max 1.292561
Res 0.212194 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.719729 constrained
Stress-tensor-Voigt (kbar): -18.96 -15.39 -5.84 0.30 -0.16 -0.04
(Free)E + p*V (eV/cell) -118046.3026
Target enthalpy (eV/cell) -118090.6400
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 2.103 0.514 0.032 0.179 0.271 0.120 0.125 0.063 0.164
0.171 0.124 0.085 0.114 0.142
134 2.097 0.508 0.032 0.183 0.269 0.118 0.123 0.064 0.163
0.167 0.120 0.086 0.119 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.731 1.786 -0.004 1.684 1.824 1.672 -0.076 -0.100 -0.079
0.004 0.005 0.003 0.006 0.008
2 6.791 1.850 -0.032 1.688 1.884 1.670 -0.087 -0.141 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.791 1.843 -0.030 1.610 1.920 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.759 1.804 -0.018 1.761 1.761 1.689 -0.095 -0.090 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.786 1.846 -0.031 1.611 1.910 1.716 -0.061 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.745 1.802 -0.015 1.767 1.749 1.674 -0.094 -0.087 -0.077
0.008 0.006 0.005 0.003 0.005
7 6.783 1.894 -0.057 1.728 1.785 1.725 -0.110 -0.111 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.799 1.861 -0.039 1.681 1.893 1.678 -0.090 -0.143 -0.073
0.007 0.006 0.005 0.006 0.005
9 6.730 1.787 -0.003 1.693 1.812 1.668 -0.079 -0.096 -0.076
0.004 0.005 0.003 0.005 0.008
10 6.792 1.850 -0.032 1.685 1.884 1.675 -0.087 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.781 1.850 -0.032 1.638 1.901 1.695 -0.071 -0.143 -0.084
0.005 0.006 0.004 0.006 0.007
12 6.794 1.780 -0.007 1.748 1.779 1.705 -0.091 -0.072 -0.072
0.008 0.006 0.004 0.002 0.004
25 6.803 1.882 -0.053 1.755 1.752 1.750 -0.112 -0.111 -0.097
0.008 0.008 0.008 0.007 0.006
26 6.815 1.861 -0.045 1.726 1.763 1.783 -0.093 -0.108 -0.108
0.006 0.008 0.006 0.009 0.007
27 6.795 1.884 -0.052 1.744 1.745 1.753 -0.110 -0.109 -0.097
0.008 0.008 0.008 0.007 0.006
28 6.805 1.861 -0.043 1.725 1.760 1.772 -0.091 -0.107 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.795 1.857 -0.039 1.758 1.752 1.734 -0.103 -0.104 -0.092
0.006 0.007 0.005 0.007 0.006
30 6.798 1.857 -0.039 1.718 1.770 1.763 -0.094 -0.108 -0.102
0.006 0.007 0.005 0.007 0.006
31 6.792 1.862 -0.041 1.725 1.770 1.741 -0.094 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.735 1.860 -0.037 1.790 1.668 1.701 -0.101 -0.078 -0.097
0.006 0.004 0.006 0.005 0.006
33 6.795 1.862 -0.041 1.725 1.777 1.737 -0.094 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.744 1.863 -0.040 1.784 1.673 1.714 -0.101 -0.080 -0.100
0.007 0.005 0.006 0.005 0.007
35 6.770 1.863 -0.038 1.710 1.768 1.721 -0.090 -0.107 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.816 1.888 -0.060 1.802 1.789 1.704 -0.122 -0.113 -0.109
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.779 1.744 1.778 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.043 1.767 1.758 1.763 -0.106 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.770 1.740 1.772 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.766 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.772 1.738 1.774 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.826 1.857 -0.044 1.778 1.743 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.858 -0.045 1.782 1.742 1.776 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.763 1.761 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.797 1.857 -0.040 1.763 1.735 1.752 -0.101 -0.104 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.761 -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 1.731 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 11.216 0.404 0.234 1.975 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.002 0.005 0.248 0.220 0.202
14 11.185 0.347 0.245 1.970 1.981 1.974 1.975 1.971 0.006
0.004 0.008 0.008 0.006 0.203 0.234 0.253
15 11.212 0.414 0.227 1.976 1.979 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.245 0.217 0.200
16 11.169 0.326 0.250 1.968 1.980 1.974 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.205 0.236 0.252
17 11.181 0.378 0.223 1.976 1.977 1.975 1.982 1.966 0.009
0.007 0.009 0.005 0.007 0.233 0.228 0.207
18 11.171 0.322 0.268 1.966 1.981 1.973 1.974 1.967 0.007
0.004 0.008 0.008 0.007 0.195 0.237 0.254
19 11.195 0.364 0.223 1.974 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.236 0.228 0.233
20 11.142 0.099 0.403 1.979 1.979 1.982 1.975 1.976 0.005
0.006 0.004 0.007 0.005 0.245 0.237 0.240
21 11.190 0.364 0.223 1.973 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.227 0.232
22 11.139 0.099 0.402 1.979 1.979 1.982 1.974 1.977 0.005
0.006 0.004 0.006 0.006 0.244 0.237 0.239
23 11.177 0.367 0.221 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.228 0.224 0.228
24 11.113 0.441 0.195 1.978 1.985 1.976 1.979 1.972 0.009
0.003 0.002 0.006 0.011 0.200 0.134 0.222
37 11.212 0.335 0.264 1.982 1.980 1.971 1.975 1.973 0.002
0.004 0.006 0.006 0.005 0.227 0.241 0.240
38 11.205 0.389 0.210 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.239 0.226 0.226
39 11.216 0.376 0.227 1.976 1.978 1.973 1.977 1.980 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.244
40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.237 0.226 0.228
41 11.223 0.394 0.218 1.977 1.980 1.973 1.977 1.978 0.004
0.005 0.007 0.006 0.005 0.220 0.233 0.244
42 11.196 0.382 0.211 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.236 0.226 0.226
43 11.244 0.438 0.195 1.975 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.251
44 11.219 0.365 0.245 1.980 1.975 1.972 1.982 1.974 0.006
0.006 0.007 0.005 0.005 0.240 0.241 0.216
45 11.215 0.411 0.198 1.975 1.979 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.227 0.223 0.238
46 11.229 0.437 0.191 1.980 1.980 1.974 1.977 1.974 0.006
0.006 0.009 0.007 0.006 0.236 0.229 0.216
47 11.237 0.434 0.195 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.214 0.358 0.249 1.980 1.975 1.970 1.981 1.975 0.005
0.006 0.007 0.005 0.004 0.242 0.240 0.216
61 11.176 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
62 11.152 0.316 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 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 11.177 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.172 0.336 0.233 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 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.232
67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.180 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.225
70 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.232 0.233
71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 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 0.230 0.233 0.232
86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0329
* Maximum dynamic memory allocated = 458 MB
siesta: ==============================
Begin CG move = 85
==============================
outcoor: Atomic coordinates (fractional):
0.49464059 0.43735744 0.37957640 2 1 O
0.48422700 0.91698123 0.37861880 2 2 O
0.98175120 0.15768208 0.38063974 2 3 O
0.99944624 0.65975649 0.38068856 2 4 O
0.65555998 0.16003441 0.38118177 2 5 O
0.63573856 0.65679321 0.38154143 2 6 O
0.81882845 0.44514019 0.37596164 2 7 O
0.81963611 0.89650533 0.38041209 2 8 O
0.14251573 0.43713347 0.38023428 2 9 O
0.14957757 0.91703993 0.37878374 2 10 O
0.31871637 0.17972240 0.37943709 2 11 O
0.31725941 0.66991158 0.38095157 2 12 O
0.64564496 0.31934762 0.37236512 3 13 Zn
0.64860351 0.84183481 0.36602550 3 14 Zn
0.98369437 0.31859447 0.37369766 3 15 Zn
0.98852099 0.83654111 0.36688831 3 16 Zn
0.31786167 0.34131735 0.36750332 3 17 Zn
0.31669558 0.85134668 0.36685257 3 18 Zn
0.48215156 0.08728371 0.36936630 3 19 Zn
0.67259267 0.52397399 0.34872116 3 20 Zn
0.15685730 0.08668027 0.36959249 3 21 Zn
-0.04075902 0.52141307 0.34858418 3 22 Zn
0.81812555 0.06822406 0.37214002 3 23 Zn
0.81875724 0.61013011 0.39424561 3 24 Zn
0.64692414 0.34800699 0.32659865 2 25 O
0.65165985 0.83677228 0.32361714 2 26 O
0.98597254 0.34604738 0.32739087 2 27 O
0.98297069 0.83756253 0.32385432 2 28 O
0.31156583 0.34760782 0.32378317 2 29 O
0.31826339 0.83143858 0.32310045 2 30 O
0.48205421 0.08896594 0.32402200 2 31 O
0.48954974 0.59006562 0.33055422 2 32 O
0.15419016 0.08654487 0.32360699 2 33 O
0.14170243 0.59014925 0.32974313 2 34 O
0.81722848 0.09146045 0.32479061 2 35 O
0.81805957 0.57614749 0.32038431 2 36 O
0.81837759 0.39219665 0.30712400 3 37 Zn
0.81686305 0.92684809 0.30960414 3 38 Zn
0.14961118 0.42633936 0.30908152 3 39 Zn
0.15294089 0.92013151 0.30963303 3 40 Zn
0.48304594 0.41965995 0.30916392 3 41 Zn
0.48318484 0.92302425 0.30974660 3 42 Zn
0.64821342 0.17121040 0.31079239 3 43 Zn
0.65321516 0.68158613 0.30723792 3 44 Zn
0.31641941 0.17183685 0.30947713 3 45 Zn
0.31847789 0.66363051 0.31082081 3 46 Zn
0.98804520 0.17007585 0.31101128 3 47 Zn
0.98704773 0.68323543 0.30672598 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
0.16401873 0.59178431 0.37469318 1 133 Al
0.46916846 0.59310162 0.37454204 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 86
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.7901 D
Electric field for dipole correction = -0.000000 0.000000 0.002153 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.7997 -118091.3104 -118091.3105 0.0344 -4.0176
Dipole moment in unit cell = 0.0000 -0.0000 -3.3686 D
Electric field for dipole correction = -0.000000 0.000000 0.000931 Ry/Bohr/e
siesta: 2 -118091.0928 -118090.7187 -118090.7194 0.0458 -4.3704
Dipole moment in unit cell = 0.0000 -0.0000 -6.2905 D
Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e
siesta: 3 -118090.7940 -118091.1305 -118091.1305 0.0256 -4.1631
Dipole moment in unit cell = 0.0000 -0.0000 -6.3417 D
Electric field for dipole correction = -0.000000 0.000000 0.001753 Ry/Bohr/e
siesta: 4 -118090.7920 -118091.1267 -118091.1267 0.0251 -4.1572
Dipole moment in unit cell = 0.0000 -0.0000 -6.8827 D
Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 5 -118090.7821 -118090.8160 -118090.8160 0.0087 -4.0795
Dipole moment in unit cell = 0.0000 -0.0000 -6.8440 D
Electric field for dipole correction = -0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 6 -118090.7797 -118090.8053 -118090.8056 0.0064 -4.0885
Dipole moment in unit cell = 0.0000 -0.0000 -6.9509 D
Electric field for dipole correction = -0.000000 0.000000 0.001921 Ry/Bohr/e
siesta: 7 -118090.7762 -118090.7730 -118090.7732 0.0024 -4.0867
Dipole moment in unit cell = 0.0000 -0.0000 -6.9261 D
Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 8 -118090.7757 -118090.7706 -118090.7708 0.0011 -4.0919
Dipole moment in unit cell = 0.0000 -0.0000 -6.9398 D
Electric field for dipole correction = -0.000000 0.000000 0.001918 Ry/Bohr/e
siesta: 9 -118090.7755 -118090.7692 -118090.7693 0.0010 -4.0900
Dipole moment in unit cell = 0.0000 -0.0000 -6.9330 D
Electric field for dipole correction = -0.000000 0.000000 0.001916 Ry/Bohr/e
siesta: 10 -118090.7755 -118090.7712 -118090.7713 0.0004 -4.0886
Dipole moment in unit cell = 0.0000 -0.0000 -6.9313 D
Electric field for dipole correction = -0.000000 0.000000 0.001916 Ry/Bohr/e
siesta: E_KS(eV) = -118090.7721
siesta: Atomic forces (eV/Ang):
1 -0.528552 0.413448 -0.412338
2 0.356833 0.129604 -0.143176
3 0.183585 0.038438 0.018651
4 0.048019 -0.240178 -0.230744
5 -0.084597 0.002026 -0.034682
6 -0.055427 0.090644 -0.407875
7 -0.126997 -0.033957 0.102127
8 -0.327037 0.092279 0.049055
9 0.206661 0.277464 -0.493287
10 -0.060484 0.136036 -0.074677
11 0.065866 0.056454 -0.247752
12 -0.284866 -0.573294 -0.050853
13 0.018286 0.126727 0.198568
14 -0.042421 -0.157897 0.319736
15 0.256374 0.410696 0.307243
16 0.120078 0.378913 0.068368
17 -0.100783 -0.031161 0.201967
18 0.106204 -0.218144 -0.058815
19 -0.047859 -0.041139 0.285713
20 0.441062 -0.497631 -0.039791
21 0.098276 0.025532 0.121911
22 -0.130203 -0.188918 -0.064928
23 -0.063963 -0.010149 -0.168172
24 -0.204898 -0.098940 0.226887
25 0.158171 -0.062035 0.144355
26 0.043537 0.142178 -0.186135
27 0.060045 0.169125 -0.063656
28 -0.083402 0.030064 -0.188914
29 0.553985 -0.356430 0.061863
30 0.022171 -0.349868 -0.051880
31 0.100769 0.185349 -0.139474
32 0.105079 -0.089468 0.081694
33 -0.184361 0.179495 0.028060
34 0.042590 0.055905 0.328609
35 0.002218 0.165836 -0.209745
36 -0.090152 0.206998 -0.260273
37 -0.062290 0.356183 -0.071876
38 0.200684 0.235668 0.148989
39 0.178883 -0.287724 0.043847
40 -0.106880 0.291847 0.132066
41 -0.573290 0.149667 0.088734
42 -0.046652 -0.149407 0.067208
43 0.276988 -0.308477 0.058886
44 -0.285745 -0.178318 -0.194160
45 0.141741 0.152674 0.060523
46 -0.075742 0.422551 -0.006793
47 -0.229155 -0.118399 0.102336
48 -0.173676 -0.173455 0.310323
49 -0.003944 -0.032409 -0.049594
50 -0.007493 -0.146360 0.329875
51 -0.130209 0.331779 0.621033
52 -0.056235 -0.140627 0.238122
53 0.082396 0.285157 0.684706
54 0.061528 -0.100182 0.308419
55 0.024347 0.343890 0.912005
56 -0.035214 -0.166697 0.559871
57 -0.041939 0.332801 0.852765
58 0.042675 -0.192768 0.243889
59 0.016198 0.257796 0.532903
60 -0.008027 -0.394681 1.337478
61 0.003746 0.094215 0.122602
62 -0.030018 -0.032400 -0.096007
63 -0.025128 0.048182 0.120753
64 -0.113234 0.048814 -0.277433
65 0.028874 0.044539 0.148659
66 0.159583 0.021515 -0.318171
67 -0.019077 -0.362512 -0.183451
68 0.000346 0.218027 -0.005951
69 0.092870 -0.385594 -0.360777
70 0.055382 0.405239 -0.222307
71 -0.071051 -0.364561 -0.378968
72 -0.056798 0.369682 -0.204079
73 -0.000980 0.002583 -0.054232
74 0.002639 -0.001375 0.210440
75 0.010927 0.009153 -0.065447
76 0.031029 0.001325 0.128000
77 -0.005415 0.006418 -0.072481
78 -0.026876 0.004946 0.117645
79 0.000265 0.088402 0.107265
80 0.002042 -0.071693 0.043322
81 -0.002230 0.092151 0.094626
82 -0.015529 -0.084547 0.073173
83 0.002836 0.091480 0.108139
84 0.014578 -0.084291 0.076260
85 0.006448 -0.029694 0.099067
86 0.027749 0.102871 -0.016628
87 -0.003047 -0.027776 0.108641
88 -0.004303 0.099836 0.028970
89 -0.005510 -0.033505 0.102422
90 -0.026597 0.103949 -0.005737
91 0.002832 -0.048576 -0.170310
92 0.010399 0.024589 -0.109966
93 0.003032 -0.074960 -0.189460
94 0.000054 0.023228 -0.120991
95 -0.006741 -0.050185 -0.180567
96 -0.010950 0.027967 -0.107855
97 0.000489 0.039660 0.151729
98 0.001240 0.004886 0.185805
99 -0.002228 0.040118 0.153686
100 -0.005348 0.005901 0.195178
101 0.002263 0.039463 0.154271
102 0.005862 0.004885 0.195897
103 0.001713 -0.005244 0.050788
104 0.002148 -0.032665 0.017355
105 0.000596 -0.008510 0.041974
106 0.001389 -0.031757 0.011745
107 -0.001958 -0.007212 0.042464
108 -0.002416 -0.031332 0.015625
109 -0.001155 -0.169912 -0.161139
110 -0.003769 -0.166068 -0.188072
111 0.000814 -0.168745 -0.161196
112 0.003626 -0.165688 -0.187511
113 -0.000741 -0.167245 -0.163005
114 -0.000781 -0.164485 -0.193612
115 0.002496 0.047960 -0.209522
116 0.000500 0.089409 -0.206185
117 -0.003030 0.047680 -0.208830
118 -0.002384 0.087747 -0.207028
119 0.000235 0.046624 -0.209640
120 0.000010 0.086628 -0.202370
121 0.000315 0.073172 -0.344277
122 0.000906 0.059734 -0.335964
123 -0.000028 0.074976 -0.338186
124 0.000248 0.060222 -0.332118
125 -0.000378 0.072533 -0.352242
126 -0.000920 0.058432 -0.347308
127 -0.000018 -0.028979 -0.205601
128 0.000245 -0.031388 -0.207230
129 0.000032 -0.029508 -0.210500
130 -0.000054 -0.031741 -0.209446
131 0.000001 -0.027866 -0.197313
132 -0.000258 -0.029769 -0.195624
133 -0.002045 -0.036644 -0.243230
134 0.385718 -0.234317 -0.263104
----------------------------------------
Tot 0.178239 0.782906 0.014626
----------------------------------------
Max 1.337478
Res 0.202569 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.573294 constrained
Stress-tensor-Voigt (kbar): -19.35 -15.63 -6.04 0.36 -0.05 -0.05
(Free)E + p*V (eV/cell) -118045.5343
Target enthalpy (eV/cell) -118090.7722
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 2.115 0.512 0.032 0.179 0.270 0.116 0.127 0.065 0.166
0.170 0.126 0.090 0.116 0.144
134 2.111 0.507 0.032 0.183 0.268 0.114 0.124 0.067 0.168
0.167 0.124 0.092 0.120 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.730 1.784 -0.003 1.687 1.825 1.668 -0.077 -0.101 -0.078
0.004 0.005 0.003 0.006 0.008
2 6.791 1.848 -0.032 1.690 1.885 1.669 -0.087 -0.142 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.792 1.842 -0.030 1.611 1.921 1.715 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.757 1.804 -0.018 1.759 1.762 1.691 -0.095 -0.090 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.787 1.845 -0.031 1.611 1.910 1.716 -0.061 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.739 1.802 -0.014 1.764 1.747 1.672 -0.094 -0.087 -0.076
0.007 0.006 0.005 0.003 0.005
7 6.786 1.896 -0.058 1.734 1.782 1.726 -0.112 -0.110 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.798 1.861 -0.039 1.683 1.891 1.677 -0.089 -0.143 -0.073
0.007 0.006 0.005 0.006 0.005
9 6.725 1.785 -0.002 1.689 1.814 1.663 -0.078 -0.097 -0.076
0.004 0.005 0.003 0.005 0.008
10 6.796 1.847 -0.032 1.687 1.888 1.676 -0.087 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.780 1.849 -0.031 1.638 1.901 1.695 -0.071 -0.143 -0.084
0.005 0.006 0.004 0.006 0.007
12 6.798 1.780 -0.009 1.747 1.790 1.706 -0.094 -0.074 -0.072
0.008 0.006 0.004 0.002 0.004
25 6.804 1.882 -0.053 1.756 1.755 1.747 -0.112 -0.111 -0.097
0.008 0.008 0.008 0.007 0.006
26 6.811 1.861 -0.045 1.721 1.765 1.781 -0.091 -0.108 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.794 1.884 -0.052 1.743 1.747 1.752 -0.110 -0.109 -0.097
0.008 0.008 0.008 0.007 0.006
28 6.804 1.861 -0.043 1.721 1.762 1.771 -0.090 -0.107 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.794 1.857 -0.039 1.757 1.754 1.732 -0.103 -0.104 -0.091
0.006 0.007 0.005 0.007 0.006
30 6.796 1.856 -0.039 1.714 1.774 1.761 -0.093 -0.108 -0.101
0.006 0.007 0.005 0.007 0.006
31 6.793 1.862 -0.041 1.725 1.773 1.740 -0.094 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.736 1.849 -0.033 1.795 1.669 1.706 -0.101 -0.079 -0.098
0.006 0.004 0.006 0.005 0.006
33 6.795 1.862 -0.041 1.725 1.779 1.736 -0.094 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.743 1.853 -0.036 1.789 1.671 1.719 -0.101 -0.079 -0.101
0.007 0.005 0.007 0.005 0.007
35 6.771 1.863 -0.038 1.710 1.771 1.721 -0.090 -0.107 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.819 1.889 -0.061 1.805 1.789 1.705 -0.123 -0.112 -0.109
0.007 0.006 0.008 0.005 0.009
49 6.833 1.857 -0.046 1.779 1.746 1.778 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.766 1.759 1.763 -0.106 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.770 1.739 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.736 1.775 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.826 1.858 -0.044 1.779 1.741 1.773 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.858 -0.046 1.783 1.740 1.777 -0.109 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.751 1.764 1.762 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.795 1.857 -0.039 1.763 1.733 1.750 -0.100 -0.104 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.769 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.761 -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 1.729 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 11.218 0.407 0.233 1.975 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.002 0.005 0.247 0.219 0.202
14 11.186 0.348 0.245 1.970 1.981 1.974 1.975 1.970 0.007
0.004 0.008 0.007 0.006 0.204 0.234 0.253
15 11.212 0.415 0.226 1.976 1.979 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.244 0.216 0.200
16 11.168 0.325 0.250 1.968 1.980 1.973 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.206 0.235 0.251
17 11.183 0.379 0.224 1.976 1.977 1.975 1.983 1.966 0.009
0.007 0.009 0.005 0.007 0.233 0.227 0.208
18 11.164 0.316 0.267 1.965 1.981 1.972 1.975 1.968 0.008
0.003 0.008 0.008 0.007 0.198 0.235 0.252
19 11.194 0.361 0.224 1.974 1.982 1.974 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.228 0.232
20 11.140 0.087 0.412 1.979 1.979 1.982 1.974 1.976 0.005
0.006 0.004 0.007 0.005 0.247 0.238 0.239
21 11.187 0.361 0.224 1.973 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.227 0.231
22 11.135 0.087 0.410 1.979 1.979 1.982 1.974 1.977 0.005
0.006 0.004 0.006 0.005 0.245 0.238 0.238
23 11.177 0.367 0.221 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.228 0.223 0.228
24 11.112 0.440 0.194 1.978 1.985 1.977 1.979 1.972 0.009
0.003 0.002 0.006 0.010 0.199 0.134 0.222
37 11.210 0.327 0.268 1.982 1.980 1.971 1.975 1.973 0.002
0.004 0.006 0.006 0.005 0.227 0.241 0.240
38 11.204 0.387 0.211 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.239 0.226 0.226
39 11.214 0.374 0.229 1.975 1.978 1.973 1.977 1.980 0.004
0.006 0.007 0.006 0.005 0.223 0.232 0.245
40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.228
41 11.221 0.394 0.219 1.976 1.980 1.973 1.977 1.978 0.004
0.005 0.007 0.006 0.005 0.218 0.233 0.245
42 11.196 0.383 0.210 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.226
43 11.241 0.431 0.199 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.216 0.227 0.251
44 11.221 0.372 0.243 1.980 1.975 1.971 1.982 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.241 0.214
45 11.216 0.413 0.197 1.975 1.979 1.976 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.227 0.223 0.238
46 11.231 0.443 0.189 1.980 1.979 1.973 1.976 1.974 0.006
0.007 0.010 0.007 0.006 0.237 0.227 0.215
47 11.235 0.430 0.197 1.974 1.980 1.977 1.979 1.978 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.215 0.362 0.248 1.980 1.975 1.970 1.981 1.975 0.006
0.006 0.007 0.006 0.004 0.241 0.240 0.214
61 11.176 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
64 11.178 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
65 11.172 0.336 0.233 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 11.180 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.236 0.232
67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.180 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.232 0.233
71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 0.233 0.232
86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 460 MB
siesta: ==============================
Begin CG move = 86
==============================
outcoor: Atomic coordinates (fractional):
0.49396793 0.43909603 0.37952394 2 1 O
0.48486401 0.91755283 0.37840568 2 2 O
0.98200779 0.15770483 0.38041685 2 3 O
0.99870651 0.65900075 0.38010338 2 4 O
0.65528446 0.15986281 0.38096433 2 5 O
0.63631179 0.65628400 0.38102385 2 6 O
0.81891832 0.44451622 0.37563819 2 7 O
0.81974279 0.89654164 0.38064213 2 8 O
0.14319230 0.43827889 0.38022653 2 9 O
0.14917080 0.91725933 0.37853134 2 10 O
0.31846022 0.17998264 0.37926232 2 11 O
0.31660618 0.67220417 0.37888079 2 12 O
0.64363777 0.31909569 0.37220210 3 13 Zn
0.64911313 0.84245128 0.36617660 3 14 Zn
0.98532828 0.31867031 0.37356816 3 15 Zn
0.98841120 0.83614135 0.36708894 3 16 Zn
0.31792326 0.34184213 0.36749470 3 17 Zn
0.31595654 0.85056232 0.36701028 3 18 Zn
0.48174740 0.08741891 0.36927743 3 19 Zn
0.67532516 0.52363760 0.34869401 3 20 Zn
0.15679143 0.08653927 0.36959070 3 21 Zn
-0.04379057 0.52118683 0.34851105 3 22 Zn
0.81823679 0.06807132 0.37211838 3 23 Zn
0.81858228 0.60918056 0.39417611 3 24 Zn
0.64667477 0.34786741 0.32637318 2 25 O
0.65184610 0.83682943 0.32348633 2 26 O
0.98651145 0.34608223 0.32721829 2 27 O
0.98272127 0.83771041 0.32379285 2 28 O
0.31076186 0.34886985 0.32364061 2 29 O
0.31824492 0.83127580 0.32300790 2 30 O
0.48239671 0.08941556 0.32389041 2 31 O
0.48857885 0.58971061 0.33134404 2 32 O
0.15392991 0.08665795 0.32349847 2 33 O
0.14209694 0.59069535 0.33049970 2 34 O
0.81709310 0.09159780 0.32465571 2 35 O
0.81831714 0.57477126 0.32005675 2 36 O
0.81865359 0.39089707 0.30704750 3 37 Zn
0.81701911 0.92689354 0.30963016 3 38 Zn
0.15011188 0.42753169 0.30898004 3 39 Zn
0.15298059 0.92001412 0.30962607 3 40 Zn
0.48294374 0.41934815 0.30910088 3 41 Zn
0.48301587 0.92329998 0.30970675 3 42 Zn
0.64841331 0.17094173 0.31086171 3 43 Zn
0.65382721 0.68124355 0.30714688 3 44 Zn
0.31621988 0.17188552 0.30946712 3 45 Zn
0.31888590 0.66291693 0.31098678 3 46 Zn
0.98815773 0.17018853 0.31103939 3 47 Zn
0.98698327 0.68337120 0.30667720 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
0.16436239 0.59263510 0.37278833 1 133 Al
0.46904956 0.59336012 0.37248549 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 87
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -7.7498 D
Electric field for dipole correction = -0.000000 0.000000 0.002142 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.8273 -118091.4598 -118091.4600 0.0419 -4.0497
Dipole moment in unit cell = 0.0000 -0.0000 -4.7498 D
Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e
siesta: 2 -118090.9769 -118090.7839 -118090.7846 0.0329 -4.3618
Dipole moment in unit cell = 0.0000 -0.0000 -6.4173 D
Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e
siesta: 3 -118090.8314 -118091.1652 -118091.1652 0.0223 -4.1818
Dipole moment in unit cell = 0.0000 -0.0000 -6.5289 D
Electric field for dipole correction = -0.000000 0.000000 0.001805 Ry/Bohr/e
siesta: 4 -118090.8267 -118091.1537 -118091.1538 0.0217 -4.1692
Dipole moment in unit cell = 0.0000 -0.0000 -7.1629 D
Electric field for dipole correction = -0.000000 0.000000 0.001980 Ry/Bohr/e
siesta: 5 -118090.8147 -118090.8515 -118090.8515 0.0068 -4.0916
Dipole moment in unit cell = 0.0000 -0.0000 -7.1511 D
Electric field for dipole correction = -0.000000 0.000000 0.001977 Ry/Bohr/e
siesta: 6 -118090.8114 -118090.8307 -118090.8310 0.0032 -4.0996
Dipole moment in unit cell = 0.0000 -0.0000 -7.2068 D
Electric field for dipole correction = -0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: 7 -118090.8101 -118090.8079 -118090.8081 0.0023 -4.0979
Dipole moment in unit cell = 0.0000 -0.0000 -7.1753 D
Electric field for dipole correction = -0.000000 0.000000 0.001983 Ry/Bohr/e
siesta: 8 -118090.8097 -118090.8046 -118090.8048 0.0008 -4.1009
Dipole moment in unit cell = 0.0000 -0.0000 -7.1805 D
Electric field for dipole correction = -0.000000 0.000000 0.001985 Ry/Bohr/e
siesta: 9 -118090.8097 -118090.8039 -118090.8041 0.0008 -4.1000
Dipole moment in unit cell = 0.0000 -0.0000 -7.1770 D
Electric field for dipole correction = -0.000000 0.000000 0.001984 Ry/Bohr/e
siesta: 10 -118090.8097 -118090.8068 -118090.8070 0.0003 -4.0987
Dipole moment in unit cell = 0.0000 -0.0000 -7.1774 D
Electric field for dipole correction = -0.000000 0.000000 0.001984 Ry/Bohr/e
siesta: E_KS(eV) = -118090.8069
siesta: Atomic forces (eV/Ang):
1 -0.453658 0.136085 -0.489817
2 0.123434 0.091698 -0.154782
3 0.113273 0.053939 0.051960
4 0.051936 -0.260999 -0.186727
5 -0.049867 0.021458 -0.058396
6 -0.095018 0.067405 -0.565604
7 -0.181101 -0.147594 0.265099
8 -0.278213 0.137401 0.018325
9 0.194999 0.283635 -0.603273
10 -0.068503 0.188677 -0.012012
11 0.081362 0.065968 -0.272123
12 -0.016441 -0.899205 0.094194
13 -0.153094 0.240607 0.249572
14 -0.052344 -0.185958 0.239765
15 0.200691 0.458321 0.354449
16 0.039072 0.358931 0.037679
17 -0.135465 0.088230 0.272657
18 0.384594 -0.116324 -0.061712
19 -0.053719 -0.072554 0.291983
20 0.308361 -0.503874 -0.004996
21 0.123938 0.058255 0.092530
22 -0.164235 -0.212656 0.026927
23 -0.070747 0.019746 -0.146730
24 -0.179737 -0.105731 0.237539
25 0.144611 -0.026673 0.184923
26 0.008756 0.050957 -0.149149
27 0.093851 0.206827 -0.077720
28 -0.054949 -0.032204 -0.149680
29 0.666545 -0.470628 0.106738
30 0.036965 -0.364866 -0.101511
31 0.010250 0.154338 -0.113303
32 0.148448 -0.094699 -0.274539
33 -0.137136 0.155242 0.039737
34 0.012524 0.037597 -0.000347
35 0.052963 0.151505 -0.172779
36 -0.144942 0.330348 -0.414221
37 -0.081375 0.349725 -0.081378
38 0.173470 0.252388 0.108981
39 -0.000205 -0.195670 0.095070
40 -0.098178 0.303144 0.151764
41 -0.555627 0.118466 0.119730
42 -0.038867 -0.183859 0.109377
43 0.283647 -0.243049 -0.012017
44 -0.270649 -0.035889 -0.085432
45 0.161642 0.171818 0.073761
46 -0.116001 0.620952 -0.050505
47 -0.241054 -0.120576 0.080572
48 -0.189795 -0.125008 0.359755
49 -0.005523 -0.026470 -0.090610
50 -0.005240 -0.158854 0.312317
51 -0.130548 0.368952 0.606040
52 -0.058698 -0.148562 0.214337
53 0.078367 0.313890 0.684036
54 0.061387 -0.105346 0.276393
55 0.024394 0.350575 0.892421
56 -0.048798 -0.192345 0.562060
57 -0.040836 0.341932 0.834165
58 0.057056 -0.214101 0.259228
59 0.015476 0.272142 0.521977
60 -0.004547 -0.428779 1.381189
61 0.001494 0.096792 0.133317
62 -0.026410 -0.057900 -0.104944
63 -0.015937 0.050448 0.128821
64 -0.122022 0.047713 -0.300824
65 0.021925 0.043135 0.157357
66 0.166362 0.023971 -0.346690
67 -0.019311 -0.381365 -0.189352
68 -0.000680 0.235662 0.007465
69 0.080348 -0.403168 -0.360811
70 0.055282 0.435528 -0.221365
71 -0.056763 -0.385898 -0.378892
72 -0.056185 0.401491 -0.198353
73 -0.000542 0.001351 -0.063286
74 0.002464 0.001971 0.219502
75 0.009103 0.008883 -0.071670
76 0.032173 0.001841 0.136176
77 -0.004024 0.006477 -0.077982
78 -0.027544 0.005721 0.124612
79 -0.000086 0.093213 0.113000
80 0.002269 -0.077080 0.043158
81 0.001107 0.097515 0.093858
82 -0.015422 -0.091071 0.073080
83 -0.000135 0.097422 0.106344
84 0.014120 -0.091303 0.077688
85 0.005047 -0.033454 0.102489
86 0.028191 0.107051 -0.021563
87 -0.002813 -0.033094 0.109878
88 -0.004701 0.103969 0.025826
89 -0.004349 -0.037008 0.106700
90 -0.026675 0.107833 -0.011363
91 0.000901 -0.051466 -0.173384
92 0.010258 0.027573 -0.108410
93 0.002760 -0.079458 -0.189968
94 0.000483 0.027796 -0.119003
95 -0.004545 -0.053560 -0.183659
96 -0.011232 0.031423 -0.106503
97 0.000440 0.040895 0.150991
98 0.001328 0.003817 0.187579
99 -0.001934 0.041004 0.152102
100 -0.005354 0.004867 0.196809
101 0.002016 0.040328 0.152601
102 0.005809 0.003898 0.197787
103 0.001729 -0.004101 0.051777
104 0.002073 -0.033849 0.016525
105 0.000247 -0.007514 0.043164
106 0.001365 -0.032775 0.011216
107 -0.001620 -0.006268 0.043638
108 -0.002327 -0.032248 0.015064
109 -0.000829 -0.169759 -0.160300
110 -0.003787 -0.166142 -0.189223
111 0.000523 -0.168626 -0.160414
112 0.003573 -0.165732 -0.188575
113 -0.000769 -0.167139 -0.161914
114 -0.000703 -0.164616 -0.194779
115 0.002405 0.046512 -0.209565
116 0.000384 0.090761 -0.206195
117 -0.002935 0.046189 -0.208818
118 -0.002245 0.089161 -0.207146
119 0.000224 0.045364 -0.210117
120 -0.000011 0.087935 -0.202422
121 0.000249 0.073606 -0.344570
122 0.000903 0.059271 -0.335775
123 -0.000017 0.075473 -0.338548
124 0.000245 0.059719 -0.331968
125 -0.000333 0.072967 -0.352518
126 -0.000884 0.057993 -0.347133
127 -0.000030 -0.028880 -0.205519
128 0.000248 -0.031444 -0.207078
129 0.000033 -0.029404 -0.210423
130 -0.000058 -0.031810 -0.209300
131 0.000011 -0.027769 -0.197233
132 -0.000257 -0.029823 -0.195473
133 -0.107844 -0.166845 0.002531
134 0.168369 0.046317 0.178713
----------------------------------------
Tot -0.427949 0.948965 0.234617
----------------------------------------
Max 1.381189
Res 0.209132 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.899205 constrained
Stress-tensor-Voigt (kbar): -19.77 -15.82 -6.54 0.41 0.06 -0.05
(Free)E + p*V (eV/cell) -118044.3360
Target enthalpy (eV/cell) -118090.8071
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 2.120 0.506 0.032 0.180 0.268 0.114 0.129 0.067 0.168
0.168 0.129 0.096 0.119 0.145
134 2.115 0.500 0.032 0.184 0.264 0.111 0.125 0.070 0.173
0.166 0.128 0.097 0.123 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.726 1.784 -0.003 1.688 1.824 1.664 -0.077 -0.101 -0.078
0.003 0.005 0.003 0.006 0.008
2 6.792 1.847 -0.031 1.691 1.886 1.669 -0.087 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.793 1.842 -0.030 1.612 1.921 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.755 1.804 -0.018 1.756 1.761 1.692 -0.096 -0.090 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.733 1.802 -0.014 1.761 1.744 1.670 -0.094 -0.087 -0.075
0.007 0.006 0.005 0.003 0.005
7 6.789 1.898 -0.060 1.740 1.779 1.728 -0.114 -0.110 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.798 1.862 -0.039 1.684 1.888 1.677 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.718 1.784 -0.000 1.683 1.815 1.659 -0.075 -0.098 -0.075
0.003 0.005 0.003 0.006 0.008
10 6.799 1.845 -0.031 1.690 1.891 1.676 -0.087 -0.143 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.780 1.848 -0.031 1.638 1.900 1.695 -0.071 -0.144 -0.084
0.005 0.006 0.004 0.006 0.007
12 6.804 1.780 -0.011 1.747 1.802 1.710 -0.097 -0.077 -0.074
0.008 0.006 0.004 0.002 0.004
25 6.804 1.881 -0.053 1.756 1.758 1.745 -0.112 -0.111 -0.096
0.008 0.008 0.008 0.007 0.006
26 6.808 1.861 -0.044 1.715 1.767 1.779 -0.090 -0.108 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.794 1.883 -0.052 1.742 1.749 1.751 -0.109 -0.109 -0.096
0.008 0.008 0.008 0.007 0.006
28 6.802 1.861 -0.042 1.717 1.764 1.770 -0.089 -0.107 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.794 1.857 -0.039 1.755 1.757 1.730 -0.103 -0.105 -0.090
0.006 0.007 0.005 0.007 0.006
30 6.794 1.855 -0.038 1.709 1.778 1.759 -0.092 -0.109 -0.100
0.006 0.007 0.005 0.007 0.006
31 6.794 1.862 -0.042 1.725 1.775 1.739 -0.095 -0.109 -0.094
0.006 0.008 0.006 0.007 0.006
32 6.746 1.838 -0.031 1.800 1.685 1.713 -0.102 -0.085 -0.101
0.006 0.004 0.007 0.005 0.006
33 6.796 1.862 -0.041 1.724 1.781 1.735 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.749 1.842 -0.032 1.794 1.679 1.725 -0.102 -0.083 -0.103
0.007 0.004 0.007 0.005 0.006
35 6.773 1.863 -0.038 1.709 1.774 1.721 -0.090 -0.108 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.821 1.890 -0.062 1.807 1.789 1.705 -0.124 -0.112 -0.109
0.008 0.007 0.008 0.005 0.009
49 6.834 1.857 -0.046 1.778 1.748 1.778 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -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 6.819 1.856 -0.043 1.770 1.737 1.775 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.765 1.762 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.735 1.776 -0.105 -0.099 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.827 1.858 -0.045 1.781 1.739 1.774 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.858 -0.046 1.784 1.738 1.777 -0.109 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.750 1.764 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.792 1.857 -0.039 1.763 1.730 1.749 -0.100 -0.103 -0.097
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.776 1.757 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.220 0.410 0.233 1.975 1.977 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.006 0.247 0.218 0.202
14 11.186 0.349 0.245 1.970 1.981 1.974 1.975 1.970 0.007
0.004 0.008 0.007 0.007 0.206 0.233 0.252
15 11.212 0.417 0.226 1.976 1.979 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.244 0.215 0.200
16 11.167 0.324 0.250 1.967 1.980 1.973 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.207 0.234 0.250
17 11.187 0.381 0.224 1.975 1.977 1.975 1.983 1.966 0.009
0.007 0.009 0.005 0.007 0.234 0.226 0.210
18 11.156 0.311 0.266 1.965 1.981 1.972 1.975 1.969 0.008
0.003 0.008 0.007 0.007 0.200 0.234 0.249
19 11.192 0.359 0.226 1.974 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.237 0.228 0.232
20 11.140 0.078 0.420 1.979 1.979 1.981 1.974 1.976 0.005
0.006 0.004 0.007 0.005 0.249 0.240 0.238
21 11.184 0.358 0.226 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.227 0.231
22 11.132 0.076 0.418 1.978 1.979 1.981 1.974 1.977 0.005
0.006 0.004 0.006 0.005 0.247 0.239 0.237
23 11.177 0.368 0.221 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.229 0.222 0.228
24 11.112 0.440 0.194 1.978 1.985 1.978 1.979 1.973 0.009
0.003 0.002 0.006 0.010 0.198 0.134 0.223
37 11.207 0.320 0.273 1.982 1.980 1.972 1.975 1.973 0.003
0.003 0.006 0.006 0.005 0.226 0.241 0.241
38 11.203 0.385 0.212 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.239 0.226 0.226
39 11.212 0.371 0.231 1.975 1.978 1.972 1.977 1.980 0.004
0.006 0.008 0.006 0.005 0.221 0.232 0.247
40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.228
41 11.219 0.393 0.221 1.976 1.979 1.972 1.977 1.978 0.004
0.005 0.008 0.007 0.005 0.215 0.232 0.246
42 11.196 0.385 0.210 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.226
43 11.238 0.424 0.203 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.216 0.228 0.252
44 11.223 0.377 0.241 1.980 1.975 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.239 0.241 0.212
45 11.217 0.416 0.197 1.975 1.979 1.976 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.226 0.223 0.239
46 11.232 0.449 0.187 1.981 1.979 1.972 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.239 0.224 0.214
47 11.233 0.426 0.199 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.216 0.366 0.247 1.980 1.975 1.970 1.981 1.975 0.006
0.006 0.007 0.006 0.004 0.241 0.239 0.213
61 11.177 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.236 0.233
65 11.172 0.336 0.233 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 11.181 0.332 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.237 0.232
67 11.168 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.225 0.232 0.234
71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 0.233 0.232
86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 462 MB
siesta: ==============================
Begin CG move = 87
==============================
outcoor: Atomic coordinates (fractional):
0.49415180 0.43862078 0.37953828 2 1 O
0.48468989 0.91739658 0.37846393 2 2 O
0.98193765 0.15769861 0.38047778 2 3 O
0.99890872 0.65920733 0.38026334 2 4 O
0.65535978 0.15990972 0.38102377 2 5 O
0.63615510 0.65642319 0.38116533 2 6 O
0.81889376 0.44468678 0.37572661 2 7 O
0.81971363 0.89653171 0.38057925 2 8 O
0.14300736 0.43796579 0.38022864 2 9 O
0.14928200 0.91719936 0.37860034 2 10 O
0.31853024 0.17991150 0.37931009 2 11 O
0.31678474 0.67157749 0.37944685 2 12 O
0.64418644 0.31916455 0.37224666 3 13 Zn
0.64897382 0.84228276 0.36613529 3 14 Zn
0.98488165 0.31864958 0.37360356 3 15 Zn
0.98844121 0.83625063 0.36703409 3 16 Zn
0.31790642 0.34169868 0.36749705 3 17 Zn
0.31615856 0.85077673 0.36696717 3 18 Zn
0.48185788 0.08738196 0.36930172 3 19 Zn
0.67457823 0.52372955 0.34870143 3 20 Zn
0.15680944 0.08657781 0.36959119 3 21 Zn
-0.04296189 0.52124867 0.34853104 3 22 Zn
0.81820638 0.06811307 0.37212430 3 23 Zn
0.81863011 0.60944012 0.39419511 3 24 Zn
0.64674294 0.34790557 0.32643481 2 25 O
0.65179519 0.83681381 0.32352209 2 26 O
0.98636414 0.34607270 0.32726546 2 27 O
0.98278945 0.83766999 0.32380965 2 28 O
0.31098162 0.34852487 0.32367958 2 29 O
0.31824997 0.83132029 0.32303320 2 30 O
0.48230309 0.08929265 0.32392638 2 31 O
0.48884424 0.58980766 0.33112814 2 32 O
0.15400105 0.08662704 0.32352813 2 33 O
0.14198910 0.59054608 0.33029289 2 34 O
0.81713011 0.09156025 0.32469259 2 35 O
0.81824673 0.57514745 0.32014629 2 36 O
0.81857815 0.39125232 0.30706841 3 37 Zn
0.81697645 0.92688111 0.30962305 3 38 Zn
0.14997502 0.42720577 0.30900778 3 39 Zn
0.15296974 0.92004621 0.30962797 3 40 Zn
0.48297168 0.41943338 0.30911811 3 41 Zn
0.48306206 0.92322461 0.30971764 3 42 Zn
0.64835867 0.17101517 0.31084276 3 43 Zn
0.65365990 0.68133719 0.30717177 3 44 Zn
0.31627443 0.17187222 0.30946986 3 45 Zn
0.31877437 0.66311199 0.31094141 3 46 Zn
0.98812697 0.17015773 0.31103171 3 47 Zn
0.98700089 0.68333408 0.30669054 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
0.16426845 0.59240253 0.37330902 1 133 Al
0.46908206 0.59328946 0.37304765 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 88
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.8226 D
Electric field for dipole correction = -0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.8205 -118090.6085 -118090.6087 0.0148 -4.1211
Dipole moment in unit cell = 0.0000 -0.0000 -8.3363 D
Electric field for dipole correction = -0.000000 0.000000 0.002304 Ry/Bohr/e
siesta: 2 -118090.8298 -118090.7925 -118090.7926 0.0172 -3.9823
Dipole moment in unit cell = 0.0000 -0.0000 -7.2289 D
Electric field for dipole correction = -0.000000 0.000000 0.001998 Ry/Bohr/e
siesta: 3 -118090.8138 -118090.6629 -118090.6657 0.0105 -4.0827
Dipole moment in unit cell = 0.0000 -0.0000 -7.2569 D
Electric field for dipole correction = -0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 4 -118090.8135 -118090.6756 -118090.6759 0.0096 -4.0806
Dipole moment in unit cell = 0.0000 -0.0000 -7.1464 D
Electric field for dipole correction = -0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 5 -118090.8145 -118090.7825 -118090.7828 0.0022 -4.0978
Dipole moment in unit cell = 0.0000 -0.0000 -7.1365 D
Electric field for dipole correction = -0.000000 0.000000 0.001973 Ry/Bohr/e
siesta: 6 -118090.8142 -118090.8000 -118090.8001 0.0011 -4.0954
Dipole moment in unit cell = 0.0000 -0.0000 -7.1034 D
Electric field for dipole correction = -0.000000 0.000000 0.001963 Ry/Bohr/e
siesta: 7 -118090.8146 -118090.8093 -118090.8095 0.0008 -4.0969
Dipole moment in unit cell = 0.0000 -0.0000 -7.1140 D
Electric field for dipole correction = -0.000000 0.000000 0.001966 Ry/Bohr/e
siesta: 8 -118090.8144 -118090.8138 -118090.8140 0.0003 -4.0957
Dipole moment in unit cell = 0.0000 -0.0000 -7.1179 D
Electric field for dipole correction = -0.000000 0.000000 0.001967 Ry/Bohr/e
siesta: E_KS(eV) = -118090.8137
siesta: Atomic forces (eV/Ang):
1 -0.474777 0.206810 -0.472105
2 0.184768 0.101733 -0.152733
3 0.131828 0.049179 0.042964
4 0.051739 -0.260704 -0.203996
5 -0.060224 0.015486 -0.052950
6 -0.084586 0.074682 -0.520745
7 -0.164692 -0.114310 0.220114
8 -0.290750 0.125828 0.025672
9 0.197854 0.282015 -0.574383
10 -0.065729 0.173540 -0.030021
11 0.076756 0.063441 -0.264147
12 -0.089675 -0.801228 0.087381
13 -0.116512 0.215598 0.233918
14 -0.048119 -0.179599 0.260113
15 0.209443 0.443031 0.341300
16 0.060961 0.362484 0.051919
17 -0.125511 0.054884 0.253429
18 0.311179 -0.154328 -0.066329
19 -0.047040 -0.067494 0.290843
20 0.312345 -0.503870 -0.020101
21 0.115915 0.049746 0.098734
22 -0.186180 -0.205158 0.003361
23 -0.069408 0.012101 -0.152642
24 -0.186349 -0.107349 0.239279
25 0.148981 -0.037032 0.171973
26 0.017981 0.075688 -0.158340
27 0.083435 0.196018 -0.073320
28 -0.062216 -0.015497 -0.159463
29 0.635657 -0.441008 0.092945
30 0.032685 -0.363173 -0.084777
31 0.035596 0.162649 -0.121014
32 0.133736 -0.100532 -0.151495
33 -0.150394 0.161607 0.036607
34 0.027072 0.045583 0.114847
35 0.039168 0.155876 -0.183587
36 -0.131059 0.298716 -0.373635
37 -0.078471 0.363432 -0.080699
38 0.179256 0.248975 0.121113
39 0.048079 -0.222522 0.086017
40 -0.101731 0.300568 0.145548
41 -0.558562 0.129626 0.113104
42 -0.039467 -0.174503 0.097294
43 0.280503 -0.259681 0.004576
44 -0.279212 -0.077377 -0.110964
45 0.157528 0.165070 0.072021
46 -0.109694 0.569478 -0.026354
47 -0.238713 -0.120772 0.085604
48 -0.184850 -0.140423 0.349194
49 -0.005034 -0.028744 -0.079107
50 -0.005978 -0.155605 0.317207
51 -0.130368 0.358434 0.609939
52 -0.058232 -0.146270 0.220577
53 0.079546 0.305415 0.683980
54 0.061725 -0.103744 0.284795
55 0.024413 0.348946 0.898532
56 -0.044601 -0.185170 0.560904
57 -0.041100 0.339806 0.839726
58 0.052561 -0.207979 0.254428
59 0.015616 0.268695 0.524873
60 -0.005395 -0.419428 1.368796
61 0.002144 0.096019 0.130219
62 -0.027353 -0.051137 -0.102129
63 -0.018485 0.049710 0.126575
64 -0.120021 0.048058 -0.294702
65 0.023830 0.043369 0.154975
66 0.164847 0.023430 -0.339151
67 -0.019254 -0.376199 -0.187791
68 -0.000469 0.230840 0.004147
69 0.083701 -0.398442 -0.360949
70 0.055569 0.427533 -0.221485
71 -0.060646 -0.380143 -0.379073
72 -0.056549 0.393129 -0.199749
73 -0.000674 0.001621 -0.061116
74 0.002440 0.001146 0.217302
75 0.009583 0.008959 -0.070132
76 0.031990 0.001740 0.134022
77 -0.004342 0.006493 -0.076653
78 -0.027433 0.005516 0.122656
79 0.000008 0.091890 0.111507
80 0.002255 -0.075714 0.043188
81 0.000275 0.096186 0.093994
82 -0.015508 -0.089417 0.073052
83 0.000587 0.095976 0.106770
84 0.014257 -0.089532 0.077338
85 0.005415 -0.032503 0.101621
86 0.028069 0.105963 -0.020326
87 -0.002883 -0.031758 0.109539
88 -0.004603 0.102925 0.026664
89 -0.004644 -0.036125 0.105605
90 -0.026635 0.106807 -0.009985
91 0.001386 -0.050729 -0.172507
92 0.010320 0.026831 -0.108745
93 0.002831 -0.078317 -0.189801
94 0.000376 0.026633 -0.119443
95 -0.005101 -0.052700 -0.182791
96 -0.011189 0.030562 -0.106796
97 0.000445 0.040541 0.151134
98 0.001288 0.004043 0.187082
99 -0.002004 0.040736 0.152454
100 -0.005345 0.005105 0.196345
101 0.002075 0.040058 0.152980
102 0.005803 0.004106 0.197259
103 0.001736 -0.004356 0.051497
104 0.002087 -0.033498 0.016715
105 0.000342 -0.007722 0.042849
106 0.001377 -0.032473 0.011323
107 -0.001731 -0.006443 0.043323
108 -0.002350 -0.031983 0.015171
109 -0.000909 -0.169753 -0.160401
110 -0.003789 -0.166086 -0.188820
111 0.000593 -0.168615 -0.160491
112 0.003593 -0.165676 -0.188195
113 -0.000761 -0.167108 -0.162079
114 -0.000718 -0.164538 -0.194339
115 0.002434 0.046834 -0.209484
116 0.000420 0.090352 -0.206105
117 -0.002963 0.046523 -0.208750
118 -0.002282 0.088739 -0.207029
119 0.000224 0.045643 -0.209915
120 -0.000007 0.087537 -0.202316
121 0.000289 0.073435 -0.344727
122 0.000904 0.059364 -0.336066
123 -0.000023 0.075291 -0.338695
124 0.000232 0.059827 -0.332253
125 -0.000345 0.072805 -0.352684
126 -0.000881 0.058077 -0.347424
127 -0.000027 -0.028849 -0.205210
128 0.000248 -0.031381 -0.206781
129 0.000033 -0.029372 -0.210113
130 -0.000057 -0.031746 -0.209003
131 0.000009 -0.027738 -0.196923
132 -0.000258 -0.029761 -0.195175
133 -0.078171 -0.127558 -0.087994
134 0.229470 -0.026548 0.025306
----------------------------------------
Tot -0.343232 0.898071 0.209034
----------------------------------------
Max 1.368796
Res 0.205517 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.801228 constrained
Stress-tensor-Voigt (kbar): -19.64 -15.77 -6.36 0.41 0.03 -0.06
(Free)E + p*V (eV/cell) -118044.7500
Target enthalpy (eV/cell) -118090.8139
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 2.119 0.508 0.032 0.179 0.269 0.114 0.128 0.067 0.167
0.168 0.128 0.094 0.118 0.145
134 2.115 0.503 0.032 0.184 0.265 0.112 0.124 0.069 0.171
0.167 0.127 0.096 0.122 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.727 1.784 -0.003 1.688 1.825 1.665 -0.077 -0.101 -0.078
0.004 0.005 0.003 0.006 0.008
2 6.792 1.847 -0.031 1.691 1.886 1.669 -0.087 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.793 1.842 -0.030 1.612 1.921 1.716 -0.062 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.755 1.804 -0.018 1.757 1.761 1.692 -0.095 -0.090 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.786 1.845 -0.031 1.611 1.910 1.716 -0.062 -0.144 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.735 1.802 -0.014 1.762 1.745 1.671 -0.094 -0.087 -0.075
0.007 0.006 0.005 0.003 0.005
7 6.788 1.897 -0.059 1.738 1.780 1.727 -0.113 -0.110 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.798 1.862 -0.039 1.684 1.889 1.677 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.720 1.784 -0.000 1.685 1.815 1.660 -0.075 -0.097 -0.075
0.003 0.005 0.003 0.006 0.008
10 6.798 1.846 -0.031 1.689 1.890 1.676 -0.087 -0.143 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.780 1.848 -0.031 1.638 1.901 1.695 -0.071 -0.144 -0.084
0.005 0.006 0.004 0.006 0.007
12 6.803 1.780 -0.010 1.747 1.799 1.709 -0.096 -0.076 -0.073
0.008 0.006 0.004 0.002 0.004
25 6.804 1.882 -0.053 1.756 1.757 1.746 -0.112 -0.111 -0.096
0.008 0.008 0.008 0.007 0.006
26 6.809 1.861 -0.044 1.717 1.766 1.780 -0.091 -0.108 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.794 1.884 -0.052 1.742 1.748 1.751 -0.110 -0.109 -0.096
0.008 0.008 0.008 0.007 0.006
28 6.802 1.861 -0.043 1.718 1.763 1.770 -0.090 -0.107 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.794 1.857 -0.039 1.756 1.756 1.730 -0.103 -0.105 -0.091
0.006 0.007 0.005 0.007 0.006
30 6.795 1.855 -0.038 1.711 1.777 1.759 -0.093 -0.109 -0.101
0.006 0.007 0.005 0.007 0.006
31 6.794 1.862 -0.042 1.725 1.775 1.739 -0.095 -0.109 -0.094
0.006 0.008 0.006 0.007 0.006
32 6.742 1.841 -0.031 1.799 1.679 1.711 -0.101 -0.083 -0.100
0.006 0.004 0.007 0.005 0.006
33 6.796 1.862 -0.041 1.724 1.781 1.735 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.747 1.845 -0.033 1.793 1.676 1.723 -0.102 -0.082 -0.103
0.007 0.004 0.007 0.005 0.006
35 6.772 1.863 -0.038 1.709 1.773 1.721 -0.090 -0.108 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.807 1.789 1.705 -0.124 -0.112 -0.109
0.007 0.007 0.008 0.005 0.009
49 6.834 1.857 -0.046 1.778 1.747 1.778 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.766 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.856 -0.043 1.770 1.738 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.855 -0.042 1.765 1.762 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.856 -0.043 1.771 1.736 1.776 -0.105 -0.099 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.822 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.827 1.858 -0.045 1.781 1.740 1.774 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.742 1.756 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.858 -0.046 1.784 1.739 1.777 -0.109 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.793 1.857 -0.039 1.763 1.731 1.749 -0.100 -0.103 -0.097
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.776 1.757 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.746 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 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 1.761 -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 1.729 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 11.219 0.409 0.233 1.975 1.977 1.975 1.988 1.963 0.009
0.006 0.007 0.002 0.006 0.247 0.219 0.202
14 11.186 0.348 0.245 1.970 1.981 1.974 1.975 1.970 0.007
0.004 0.008 0.007 0.007 0.205 0.234 0.252
15 11.212 0.416 0.226 1.976 1.979 1.974 1.990 1.962 0.010
0.006 0.007 0.002 0.006 0.244 0.215 0.200
16 11.167 0.324 0.250 1.967 1.980 1.973 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.207 0.234 0.250
17 11.186 0.380 0.224 1.975 1.977 1.975 1.982 1.966 0.009
0.007 0.009 0.005 0.007 0.234 0.226 0.210
18 11.158 0.312 0.266 1.965 1.981 1.972 1.975 1.969 0.008
0.003 0.008 0.008 0.007 0.200 0.234 0.250
19 11.193 0.360 0.225 1.974 1.982 1.973 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.228 0.232
20 11.140 0.080 0.417 1.979 1.979 1.981 1.974 1.976 0.005
0.006 0.004 0.007 0.005 0.249 0.239 0.238
21 11.185 0.359 0.225 1.973 1.982 1.973 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.227 0.231
22 11.133 0.079 0.416 1.979 1.979 1.981 1.974 1.977 0.005
0.006 0.004 0.006 0.005 0.247 0.239 0.237
23 11.177 0.368 0.221 1.972 1.982 1.971 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.228 0.222 0.228
24 11.112 0.440 0.194 1.978 1.985 1.977 1.979 1.973 0.009
0.003 0.002 0.006 0.010 0.198 0.134 0.223
37 11.207 0.322 0.272 1.982 1.980 1.971 1.975 1.973 0.002
0.004 0.006 0.006 0.005 0.226 0.241 0.241
38 11.203 0.385 0.212 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.239 0.226 0.226
39 11.212 0.372 0.231 1.975 1.978 1.972 1.977 1.980 0.004
0.006 0.007 0.006 0.005 0.222 0.232 0.246
40 11.196 0.377 0.214 1.977 1.979 1.976 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.237 0.226 0.228
41 11.220 0.394 0.220 1.976 1.980 1.973 1.977 1.978 0.004
0.005 0.008 0.006 0.005 0.216 0.232 0.246
42 11.196 0.384 0.210 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.226
43 11.239 0.426 0.201 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.216 0.228 0.252
44 11.223 0.376 0.242 1.980 1.975 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.241 0.213
45 11.217 0.415 0.197 1.975 1.979 1.976 1.980 1.978 0.005
0.005 0.008 0.005 0.006 0.226 0.223 0.238
46 11.231 0.448 0.188 1.981 1.979 1.972 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.225 0.214
47 11.234 0.428 0.199 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.226 0.249
48 11.216 0.365 0.247 1.980 1.975 1.970 1.981 1.975 0.006
0.006 0.007 0.006 0.004 0.241 0.239 0.213
61 11.176 0.342 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.151 0.315 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.226 0.226 0.229
63 11.173 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
65 11.172 0.336 0.233 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 11.181 0.332 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.236 0.232
67 11.168 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.340 0.234 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.225 0.232 0.234
71 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 0.233 0.232
86 11.171 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0567
* Maximum dynamic memory allocated = 463 MB
siesta: ==============================
Begin CG move = 88
==============================
outcoor: Atomic coordinates (fractional):
0.48795550 0.44204567 0.37835473 2 1 O
0.48737609 0.91887361 0.37793739 2 2 O
0.98370926 0.15822693 0.38041876 2 3 O
0.99898855 0.65594151 0.37933998 2 4 O
0.65443450 0.15994517 0.38073609 2 5 O
0.63555873 0.65682728 0.37952317 2 6 O
0.81698105 0.44304054 0.37602364 2 7 O
0.81629884 0.89786742 0.38080999 2 8 O
0.14587973 0.44173871 0.37882975 2 9 O
0.14819447 0.91916555 0.37834268 2 10 O
0.31926476 0.18076212 0.37854139 2 11 O
0.31522906 0.66492045 0.37814230 2 12 O
0.64131680 0.32122313 0.37269466 3 13 Zn
0.64876896 0.84086567 0.36687687 3 14 Zn
0.98859434 0.32331441 0.37433658 3 15 Zn
0.98909316 0.83972915 0.36730696 3 16 Zn
0.31644371 0.34265401 0.36810545 3 17 Zn
0.31935566 0.84859668 0.36692178 3 18 Zn
0.48099678 0.08677876 0.36994210 3 19 Zn
0.68033166 0.51824095 0.34863279 3 20 Zn
0.15815373 0.08699211 0.36982936 3 21 Zn
-0.04741866 0.51894852 0.34848564 3 22 Zn
0.81745401 0.06812712 0.37173820 3 23 Zn
0.81626328 0.60762788 0.39472461 3 24 Zn
0.64835009 0.34741807 0.32668682 2 25 O
0.65214760 0.83764312 0.32304223 2 26 O
0.98776114 0.34813760 0.32696123 2 27 O
0.98185936 0.83761706 0.32337785 2 28 O
0.31802926 0.34486085 0.32380063 2 29 O
0.31862910 0.82742264 0.32275979 2 30 O
0.48298154 0.09131413 0.32353648 2 31 O
0.48973986 0.58850174 0.33133909 2 32 O
0.15200371 0.08839122 0.32353745 2 33 O
0.14260325 0.59142025 0.33112552 2 34 O
0.81750150 0.09328258 0.32414849 2 35 O
0.81686090 0.57724743 0.31900012 2 36 O
0.81783756 0.39408174 0.30681664 3 37 Zn
0.81924422 0.92950473 0.30993587 3 38 Zn
0.15091929 0.42576383 0.30914211 3 39 Zn
0.15177667 0.92308734 0.30997591 3 40 Zn
0.47618659 0.42055367 0.30934628 3 41 Zn
0.48246419 0.92161101 0.30992446 3 42 Zn
0.65187485 0.16811670 0.31090462 3 43 Zn
0.65075384 0.68028128 0.30683595 3 44 Zn
0.31802076 0.17362525 0.30963723 3 45 Zn
0.31775537 0.66851426 0.31099903 3 46 Zn
0.98534161 0.16898374 0.31125994 3 47 Zn
0.98473300 0.68197255 0.30750182 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
0.16358102 0.59169847 0.37170060 1 133 Al
0.47175171 0.59320256 0.37160295 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 89
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.0946 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.2074 -118091.7250 -118091.7252 0.0901 -4.1265
Dipole moment in unit cell = 0.0000 -0.0000 -10.1034 D
Electric field for dipole correction = -0.000000 0.000000 0.002793 Ry/Bohr/e
siesta: 2 -118092.4205 -118090.4853 -118090.4853 0.3342 -3.6913
Dipole moment in unit cell = 0.0000 -0.0000 -6.4222 D
Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 3 -118090.9931 -118091.5015 -118091.5207 0.0539 -4.0546
Dipole moment in unit cell = 0.0000 -0.0000 -7.0268 D
Electric field for dipole correction = -0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 4 -118091.0096 -118091.3495 -118091.3497 0.0379 -4.0286
Dipole moment in unit cell = 0.0000 -0.0000 -6.6182 D
Electric field for dipole correction = -0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 5 -118090.9769 -118091.3115 -118091.3128 0.0342 -4.0739
Dipole moment in unit cell = 0.0000 -0.0000 -5.9077 D
Electric field for dipole correction = -0.000000 0.000000 0.001633 Ry/Bohr/e
siesta: 6 -118090.9921 -118091.0008 -118091.0011 0.0142 -4.1921
Dipole moment in unit cell = 0.0000 -0.0000 -6.0754 D
Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e
siesta: 7 -118090.9790 -118090.9660 -118090.9661 0.0115 -4.1598
Dipole moment in unit cell = 0.0000 -0.0000 -6.4192 D
Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e
siesta: 8 -118090.9623 -118090.9110 -118090.9110 0.0064 -4.0801
Dipole moment in unit cell = 0.0000 -0.0000 -6.2321 D
Electric field for dipole correction = -0.000000 0.000000 0.001723 Ry/Bohr/e
siesta: 9 -118090.9602 -118090.9177 -118090.9177 0.0027 -4.1003
Dipole moment in unit cell = 0.0000 -0.0000 -6.1562 D
Electric field for dipole correction = -0.000000 0.000000 0.001702 Ry/Bohr/e
siesta: 10 -118090.9606 -118090.9210 -118090.9211 0.0023 -4.1091
Dipole moment in unit cell = 0.0000 -0.0000 -6.2134 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 11 -118090.9598 -118090.9384 -118090.9385 0.0011 -4.1076
Dipole moment in unit cell = 0.0000 -0.0000 -6.2131 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 12 -118090.9598 -118090.9392 -118090.9392 0.0011 -4.1078
Dipole moment in unit cell = 0.0000 -0.0000 -6.2111 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 13 -118090.9598 -118090.9498 -118090.9498 0.0005 -4.1063
Dipole moment in unit cell = 0.0000 -0.0000 -6.2113 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: E_KS(eV) = -118090.9500
siesta: Atomic forces (eV/Ang):
1 0.154583 -0.862082 -0.043632
2 -0.448840 -0.133618 0.115070
3 -0.221538 0.627955 -0.078321
4 -0.694103 -0.023377 0.047117
5 0.051493 0.302571 -0.027682
6 0.557997 0.039363 0.030494
7 0.003124 -0.130756 0.574170
8 0.541472 0.063029 0.039428
9 -0.149226 -1.007544 -0.118946
10 0.901668 -0.194718 -0.031939
11 0.009829 -0.042578 -0.035807
12 0.652794 0.240558 0.286473
13 -0.271614 -0.460721 0.251970
14 0.035009 -0.530319 -0.244595
15 0.181298 -0.731040 0.151556
16 -0.514737 -0.382902 -0.089886
17 0.114980 0.275797 -0.182966
18 -0.534633 -0.166063 0.132980
19 0.053342 0.288472 -0.214220
20 -0.032249 -0.063697 -0.531881
21 0.111438 0.170872 -0.135475
22 0.234541 -0.009119 -0.294411
23 0.173809 0.375551 0.112691
24 0.222138 0.149399 -0.200784
25 -0.107547 0.215009 0.030646
26 0.107452 -0.049026 0.090162
27 -0.143665 0.118579 0.052797
28 0.130051 0.179559 0.223442
29 -0.896538 -0.178560 0.289627
30 -0.194057 1.127643 0.361701
31 0.054445 -0.297411 0.037219
32 0.199535 0.085583 -0.564683
33 0.167613 0.172053 0.073961
34 -0.096438 -0.131427 -0.478447
35 0.151362 -0.112029 0.355696
36 0.010888 0.047691 0.118358
37 -0.013306 -0.122250 -0.006356
38 -0.299854 -0.177860 -0.209313
39 0.457475 -0.409182 0.179884
40 0.097265 -0.288356 -0.033043
41 0.573610 0.237174 -0.167746
42 0.111905 0.305127 0.006362
43 -0.568009 0.333573 -0.215798
44 -0.159160 0.307552 0.213449
45 -0.165067 -0.251784 -0.089397
46 0.021020 -0.480205 -0.389639
47 0.212277 0.333060 -0.198097
48 0.057595 -0.118115 -0.327031
49 0.011185 -0.021449 -0.267528
50 0.009254 -0.099904 0.396457
51 -0.084956 0.352376 0.748750
52 -0.030332 -0.125995 0.379406
53 0.069090 0.331544 0.758491
54 0.022112 -0.124484 0.340520
55 0.068929 0.339042 0.886304
56 -0.090657 -0.205740 0.390866
57 -0.060280 0.346714 0.880423
58 0.079039 -0.205736 0.539900
59 -0.009276 0.280838 0.532755
60 0.000367 -0.404356 1.387914
61 -0.010314 0.074868 0.093134
62 0.016192 -0.004686 -0.095047
63 -0.021516 0.052309 0.166201
64 -0.121456 0.026732 -0.306239
65 0.043311 0.053029 0.164542
66 0.117055 0.071456 -0.312269
67 0.010830 -0.403183 -0.218820
68 -0.003109 0.254122 -0.012130
69 0.076251 -0.420941 -0.363598
70 0.040367 0.381076 -0.166668
71 -0.094321 -0.399513 -0.342379
72 -0.035204 0.417961 -0.162577
73 0.001530 0.006424 -0.074598
74 -0.003473 -0.004899 0.211426
75 0.009675 0.008968 -0.077307
76 0.029810 0.003406 0.131232
77 -0.006362 0.008368 -0.081349
78 -0.021158 -0.002626 0.120385
79 -0.004275 0.094856 0.107401
80 0.000454 -0.078266 0.040862
81 0.002192 0.099220 0.106678
82 -0.011759 -0.087464 0.059225
83 0.002723 0.099049 0.108397
84 0.012979 -0.092684 0.073372
85 0.002956 -0.040912 0.102876
86 0.026903 0.110794 -0.009166
87 -0.001911 -0.034198 0.114841
88 -0.004371 0.103486 0.026172
89 -0.003234 -0.041116 0.110253
90 -0.025528 0.108244 -0.009419
91 0.005904 -0.048272 -0.175487
92 0.006245 0.025562 -0.105760
93 -0.000629 -0.074035 -0.191595
94 0.003107 0.027676 -0.112664
95 -0.006034 -0.051836 -0.180497
96 -0.009884 0.031893 -0.102936
97 0.000227 0.041192 0.149784
98 0.001198 0.003724 0.185989
99 -0.001520 0.042712 0.151638
100 -0.005073 0.003715 0.194571
101 0.001800 0.041245 0.150957
102 0.005535 0.003516 0.195609
103 0.002263 -0.004984 0.052127
104 0.001788 -0.033430 0.013994
105 0.000415 -0.007827 0.042649
106 0.001086 -0.032601 0.010132
107 -0.002321 -0.006862 0.043659
108 -0.001707 -0.031595 0.013190
109 -0.000658 -0.169888 -0.159247
110 -0.003639 -0.165291 -0.188265
111 0.000680 -0.169135 -0.159660
112 0.003367 -0.164622 -0.187707
113 -0.001095 -0.167894 -0.160635
114 -0.000654 -0.163320 -0.193555
115 0.002454 0.045917 -0.209868
116 0.000184 0.090699 -0.204881
117 -0.003170 0.045423 -0.208430
118 -0.001878 0.089016 -0.206247
119 0.000402 0.044805 -0.209541
120 -0.000181 0.087795 -0.201832
121 0.000200 0.073734 -0.344748
122 0.000843 0.059221 -0.336046
123 0.000050 0.075675 -0.338654
124 0.000229 0.059540 -0.332299
125 -0.000346 0.073139 -0.352638
126 -0.000832 0.057891 -0.347413
127 -0.000052 -0.028858 -0.205430
128 0.000247 -0.031389 -0.206976
129 0.000042 -0.029381 -0.210317
130 -0.000048 -0.031788 -0.209211
131 0.000026 -0.027744 -0.197126
132 -0.000267 -0.029772 -0.195374
133 -0.115145 0.399445 -0.307776
134 -0.609349 0.434798 -0.190512
----------------------------------------
Tot 0.124952 -0.144030 -0.384178
----------------------------------------
Max 1.387914
Res 0.254788 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.127643 constrained
Stress-tensor-Voigt (kbar): -20.70 -17.82 -6.50 -0.42 0.17 -0.06
(Free)E + p*V (eV/cell) -118041.2940
Target enthalpy (eV/cell) -118090.9500
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 2.056 0.446 0.036 0.179 0.267 0.111 0.117 0.067 0.162
0.168 0.132 0.098 0.126 0.145
134 2.075 0.459 0.035 0.181 0.267 0.110 0.119 0.068 0.167
0.167 0.132 0.098 0.127 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.783 -0.007 1.721 1.839 1.669 -0.090 -0.102 -0.080
0.003 0.004 0.003 0.006 0.008
2 6.805 1.842 -0.031 1.688 1.905 1.675 -0.086 -0.145 -0.073
0.007 0.007 0.004 0.006 0.006
3 6.783 1.844 -0.030 1.604 1.923 1.711 -0.065 -0.146 -0.086
0.006 0.006 0.003 0.006 0.007
4 6.749 1.805 -0.018 1.756 1.753 1.697 -0.096 -0.088 -0.084
0.007 0.006 0.004 0.003 0.005
5 6.789 1.844 -0.031 1.610 1.921 1.714 -0.064 -0.146 -0.088
0.006 0.006 0.003 0.006 0.007
6 6.750 1.804 -0.017 1.758 1.751 1.695 -0.096 -0.087 -0.083
0.007 0.006 0.005 0.003 0.005
7 6.792 1.900 -0.062 1.749 1.769 1.733 -0.115 -0.108 -0.109
0.007 0.007 0.007 0.006 0.010
8 6.800 1.861 -0.039 1.683 1.892 1.678 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.760 1.784 -0.007 1.729 1.833 1.669 -0.092 -0.101 -0.080
0.003 0.005 0.003 0.006 0.008
10 6.799 1.843 -0.031 1.687 1.900 1.673 -0.085 -0.144 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.795 1.841 -0.031 1.638 1.923 1.700 -0.071 -0.147 -0.086
0.006 0.006 0.003 0.006 0.007
12 6.825 1.772 -0.010 1.768 1.806 1.730 -0.102 -0.078 -0.084
0.007 0.005 0.004 0.002 0.004
25 6.792 1.881 -0.050 1.746 1.748 1.747 -0.110 -0.109 -0.097
0.008 0.007 0.007 0.007 0.006
26 6.801 1.859 -0.041 1.713 1.772 1.768 -0.090 -0.109 -0.104
0.006 0.007 0.005 0.008 0.007
27 6.791 1.883 -0.051 1.738 1.753 1.745 -0.109 -0.109 -0.096
0.008 0.007 0.008 0.007 0.006
28 6.807 1.859 -0.043 1.715 1.774 1.771 -0.089 -0.110 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.858 -0.041 1.751 1.768 1.738 -0.102 -0.108 -0.091
0.007 0.008 0.006 0.007 0.006
30 6.809 1.854 -0.040 1.708 1.787 1.772 -0.089 -0.111 -0.106
0.006 0.008 0.005 0.007 0.007
31 6.792 1.861 -0.040 1.725 1.783 1.728 -0.095 -0.110 -0.091
0.006 0.007 0.006 0.007 0.006
32 6.748 1.832 -0.028 1.793 1.692 1.720 -0.100 -0.087 -0.102
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.720 1.787 1.736 -0.093 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.752 1.833 -0.029 1.792 1.693 1.725 -0.102 -0.087 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.798 1.863 -0.043 1.720 1.792 1.727 -0.093 -0.112 -0.089
0.007 0.007 0.006 0.008 0.007
36 6.822 1.890 -0.062 1.805 1.783 1.714 -0.123 -0.112 -0.110
0.007 0.007 0.008 0.006 0.009
49 6.838 1.858 -0.047 1.782 1.746 1.781 -0.109 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.761 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.818 1.856 -0.043 1.771 1.733 1.775 -0.105 -0.099 -0.106
0.007 0.007 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.765 1.760 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.856 -0.042 1.770 1.736 1.774 -0.104 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.761 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.742 1.757 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.830 1.858 -0.045 1.783 1.741 1.775 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.039 1.741 1.755 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.825 1.857 -0.044 1.779 1.740 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.793 1.856 -0.039 1.764 1.729 1.750 -0.100 -0.103 -0.097
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.223 0.420 0.227 1.975 1.978 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.006 0.246 0.219 0.200
14 11.175 0.335 0.249 1.967 1.981 1.974 1.975 1.970 0.007
0.004 0.008 0.007 0.007 0.206 0.237 0.249
15 11.222 0.432 0.220 1.975 1.979 1.974 1.990 1.964 0.010
0.005 0.007 0.002 0.006 0.246 0.212 0.199
16 11.178 0.344 0.243 1.967 1.981 1.974 1.976 1.971 0.007
0.004 0.008 0.007 0.007 0.206 0.234 0.249
17 11.162 0.354 0.233 1.974 1.978 1.974 1.983 1.965 0.009
0.007 0.008 0.004 0.007 0.230 0.224 0.209
18 11.168 0.338 0.250 1.965 1.982 1.973 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.199 0.229 0.248
19 11.183 0.353 0.229 1.973 1.983 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.233 0.230 0.230
20 11.144 0.066 0.429 1.978 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.241 0.242
21 11.181 0.353 0.228 1.972 1.982 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.233 0.229 0.230
22 11.146 0.066 0.429 1.978 1.979 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.241
23 11.182 0.373 0.219 1.972 1.982 1.972 1.984 1.970 0.007
0.005 0.006 0.004 0.008 0.229 0.221 0.229
24 11.121 0.458 0.186 1.979 1.985 1.979 1.979 1.975 0.009
0.003 0.002 0.006 0.010 0.195 0.129 0.224
37 11.210 0.313 0.279 1.982 1.980 1.970 1.976 1.973 0.003
0.003 0.006 0.006 0.005 0.227 0.245 0.241
38 11.197 0.376 0.216 1.976 1.978 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.235 0.228 0.228
39 11.219 0.394 0.218 1.976 1.978 1.972 1.978 1.980 0.004
0.006 0.008 0.006 0.005 0.218 0.232 0.245
40 11.201 0.388 0.209 1.977 1.979 1.976 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.225
41 11.207 0.379 0.226 1.974 1.979 1.973 1.976 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.231 0.245
42 11.201 0.391 0.206 1.976 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
43 11.220 0.404 0.212 1.974 1.981 1.977 1.978 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.248
44 11.211 0.369 0.241 1.980 1.976 1.970 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.239 0.239 0.211
45 11.204 0.400 0.203 1.975 1.979 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.237
46 11.215 0.416 0.206 1.981 1.977 1.972 1.975 1.971 0.006
0.007 0.010 0.007 0.006 0.239 0.225 0.215
47 11.221 0.408 0.209 1.973 1.981 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.227 0.247
48 11.208 0.359 0.246 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.241 0.240 0.212
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.233
62 11.150 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.236 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.181 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.236 0.233
67 11.170 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.234 0.231 0.222
68 11.174 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.178 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
72 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.225 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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
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 0.228 0.227
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 11.173 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 465 MB
siesta: ==============================
Begin CG move = 89
==============================
outcoor: Atomic coordinates (fractional):
0.49044806 0.44066795 0.37883083 2 1 O
0.48629552 0.91827945 0.37814920 2 2 O
0.98299660 0.15801441 0.38044250 2 3 O
0.99895643 0.65725524 0.37971142 2 4 O
0.65480671 0.15993091 0.38085181 2 5 O
0.63579863 0.65666473 0.38018376 2 6 O
0.81775047 0.44370276 0.37590416 2 7 O
0.81767250 0.89733011 0.38071717 2 8 O
0.14472427 0.44022099 0.37939248 2 9 O
0.14863195 0.91837462 0.37844633 2 10 O
0.31896929 0.18041994 0.37885061 2 11 O
0.31585486 0.66759835 0.37866707 2 12 O
0.64247116 0.32039504 0.37251445 3 13 Zn
0.64885137 0.84143572 0.36657856 3 14 Zn
0.98710085 0.32143791 0.37404171 3 15 Zn
0.98883091 0.83832986 0.36719719 3 16 Zn
0.31703211 0.34226971 0.36786072 3 17 Zn
0.31806958 0.84947364 0.36694004 3 18 Zn
0.48134317 0.08702141 0.36968450 3 19 Zn
0.67801725 0.52044883 0.34866040 3 20 Zn
0.15761297 0.08682545 0.36973355 3 21 Zn
-0.04562586 0.51987379 0.34850390 3 22 Zn
0.81775666 0.06812147 0.37189351 3 23 Zn
0.81721537 0.60835688 0.39451161 3 24 Zn
0.64770359 0.34761417 0.32658545 2 25 O
0.65200584 0.83730951 0.32323526 2 26 O
0.98719918 0.34730696 0.32708361 2 27 O
0.98223351 0.83763835 0.32355155 2 28 O
0.31519423 0.34633476 0.32375194 2 29 O
0.31847659 0.82899053 0.32286978 2 30 O
0.48270862 0.09050096 0.32369333 2 31 O
0.48937958 0.58902707 0.33125423 2 32 O
0.15280717 0.08768155 0.32353370 2 33 O
0.14235620 0.59106860 0.33079058 2 34 O
0.81735210 0.09258974 0.32436736 2 35 O
0.81741837 0.57640268 0.31946119 2 36 O
0.81813547 0.39294356 0.30691792 3 37 Zn
0.81833198 0.92844934 0.30981003 3 38 Zn
0.15053944 0.42634387 0.30908807 3 39 Zn
0.15225660 0.92186400 0.30983595 3 40 Zn
0.47891600 0.42010302 0.30925450 3 41 Zn
0.48270469 0.92226010 0.30984126 3 42 Zn
0.65046041 0.16928266 0.31087973 3 43 Zn
0.65192285 0.68070604 0.30697104 3 44 Zn
0.31731827 0.17292006 0.30956990 3 45 Zn
0.31816528 0.66634111 0.31097585 3 46 Zn
0.98646206 0.16945599 0.31116813 3 47 Zn
0.98564530 0.68252025 0.30717547 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
0.16385755 0.59198169 0.37234761 1 133 Al
0.47067780 0.59323752 0.37218410 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 90
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.6034 D
Electric field for dipole correction = -0.000000 0.000000 0.001825 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.1093 -118090.6258 -118090.6258 0.0422 -4.1378
Dipole moment in unit cell = 0.0000 -0.0000 -6.5754 D
Electric field for dipole correction = -0.000000 0.000000 0.001817 Ry/Bohr/e
siesta: 2 -118091.2355 -118091.0010 -118091.0011 0.0338 -4.0435
Dipole moment in unit cell = 0.0000 -0.0000 -6.5927 D
Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e
siesta: 3 -118091.0817 -118090.8272 -118090.8272 0.0192 -4.0950
Dipole moment in unit cell = 0.0000 -0.0000 -6.6071 D
Electric field for dipole correction = -0.000000 0.000000 0.001826 Ry/Bohr/e
siesta: 4 -118091.0768 -118090.8374 -118090.8374 0.0189 -4.0945
Dipole moment in unit cell = 0.0000 -0.0000 -6.7023 D
Electric field for dipole correction = -0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 5 -118091.0738 -118090.9962 -118090.9962 0.0065 -4.0709
Dipole moment in unit cell = 0.0000 -0.0000 -6.4993 D
Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e
siesta: 6 -118091.0717 -118091.0314 -118091.0316 0.0031 -4.1042
Dipole moment in unit cell = 0.0000 -0.0000 -6.4223 D
Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 7 -118091.0723 -118091.0496 -118091.0496 0.0021 -4.1167
Dipole moment in unit cell = 0.0000 -0.0000 -6.5918 D
Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e
siesta: 8 -118091.0699 -118091.0616 -118091.0617 0.0010 -4.1000
Dipole moment in unit cell = 0.0000 -0.0000 -6.5958 D
Electric field for dipole correction = -0.000000 0.000000 0.001823 Ry/Bohr/e
siesta: 9 -118091.0699 -118091.0621 -118091.0622 0.0010 -4.0996
Dipole moment in unit cell = 0.0000 -0.0000 -6.5849 D
Electric field for dipole correction = -0.000000 0.000000 0.001820 Ry/Bohr/e
siesta: 10 -118091.0699 -118091.0660 -118091.0661 0.0005 -4.0994
Dipole moment in unit cell = 0.0000 -0.0000 -6.5830 D
Electric field for dipole correction = -0.000000 0.000000 0.001820 Ry/Bohr/e
siesta: E_KS(eV) = -118091.0669
siesta: Atomic forces (eV/Ang):
1 -0.082232 -0.433601 -0.252933
2 -0.195643 -0.033431 0.009311
3 -0.083882 0.409959 -0.036010
4 -0.401401 -0.100078 -0.007907
5 0.006676 0.189023 -0.044568
6 0.289168 0.075233 -0.212978
7 -0.071578 -0.117441 0.419277
8 0.200349 0.081106 0.035398
9 -0.014265 -0.453969 -0.271654
10 0.526241 -0.047841 -0.042653
11 0.034989 -0.003000 -0.135620
12 0.350111 -0.156256 0.149170
13 -0.250496 -0.225847 0.220870
14 0.003950 -0.396686 -0.069887
15 0.132070 -0.446785 0.229360
16 -0.268630 -0.099905 -0.029812
17 0.018711 0.189864 -0.030844
18 -0.210691 -0.218539 0.060210
19 0.018381 0.147956 0.003295
20 0.187339 -0.027652 -0.324886
21 0.125213 0.123962 -0.039221
22 -0.008702 -0.037852 -0.194961
23 0.079962 0.231071 0.005489
24 0.087277 0.020283 0.001047
25 -0.022500 0.125549 0.075400
26 0.073025 -0.000201 0.003008
27 -0.050662 0.155878 0.001834
28 0.050807 0.099982 0.077028
29 -0.231298 -0.237209 0.167627
30 -0.109007 0.437191 0.148373
31 0.042137 -0.119699 -0.023967
32 0.166142 0.008618 -0.366199
33 0.041444 0.166159 0.052655
34 -0.033734 -0.065834 -0.215728
35 0.103225 0.008625 0.119500
36 -0.033311 0.156165 -0.059751
37 -0.045035 0.108955 -0.022614
38 -0.119521 0.060795 -0.083919
39 0.313982 -0.327642 0.155898
40 0.011548 -0.068229 0.026656
41 0.113954 0.148760 -0.008359
42 0.051781 0.092945 0.036580
43 -0.175124 0.171507 -0.121114
44 -0.235627 0.154486 0.100393
45 -0.030504 -0.093312 -0.019888
46 -0.017829 -0.068321 -0.195521
47 -0.026904 0.160843 -0.078856
48 -0.081231 -0.151645 -0.039861
49 0.005033 -0.022667 -0.190440
50 0.003001 -0.123242 0.364978
51 -0.104189 0.355206 0.691610
52 -0.041364 -0.135018 0.315086
53 0.073923 0.320409 0.724963
54 0.037996 -0.116321 0.317002
55 0.051251 0.342869 0.890509
56 -0.071790 -0.198261 0.461694
57 -0.052666 0.344131 0.863494
58 0.068546 -0.206020 0.437431
59 0.000800 0.275984 0.528300
60 -0.002076 -0.409258 1.379695
61 -0.005107 0.083379 0.108196
62 -0.001499 -0.024151 -0.097614
63 -0.020470 0.051439 0.150700
64 -0.120194 0.034947 -0.300717
65 0.035759 0.049196 0.161499
66 0.135915 0.051843 -0.322046
67 -0.001092 -0.392773 -0.205733
68 -0.002369 0.245993 -0.004878
69 0.079196 -0.412466 -0.361905
70 0.046763 0.401104 -0.189119
71 -0.081500 -0.391714 -0.354963
72 -0.044077 0.408597 -0.177457
73 0.000676 0.004477 -0.069865
74 -0.001068 -0.002554 0.213563
75 0.009499 0.008827 -0.074893
76 0.030447 0.002771 0.132479
77 -0.005478 0.007621 -0.079859
78 -0.023536 0.000700 0.121656
79 -0.002721 0.093992 0.108756
80 0.001127 -0.077463 0.041578
81 0.001589 0.098232 0.101355
82 -0.013075 -0.088424 0.064408
83 0.001859 0.098019 0.107376
84 0.013357 -0.091586 0.074508
85 0.003924 -0.037652 0.102565
86 0.027301 0.108989 -0.013659
87 -0.002282 -0.033306 0.112922
88 -0.004444 0.103406 0.026223
89 -0.003801 -0.039211 0.108597
90 -0.025917 0.107799 -0.009564
91 0.004047 -0.049391 -0.174187
92 0.007845 0.026182 -0.106737
93 0.000766 -0.075863 -0.190671
94 0.001998 0.027308 -0.115096
95 -0.005620 -0.052328 -0.181261
96 -0.010362 0.031465 -0.104253
97 0.000296 0.040919 0.150330
98 0.001257 0.003794 0.186522
99 -0.001716 0.041918 0.151961
100 -0.005147 0.004188 0.195343
101 0.001933 0.040785 0.151801
102 0.005627 0.003687 0.196353
103 0.001999 -0.004696 0.052032
104 0.001943 -0.033459 0.015142
105 0.000391 -0.007742 0.042895
106 0.001182 -0.032589 0.010710
107 -0.002064 -0.006684 0.043656
108 -0.001962 -0.031781 0.014039
109 -0.000759 -0.169715 -0.159720
110 -0.003703 -0.165510 -0.188546
111 0.000641 -0.168813 -0.159993
112 0.003463 -0.164942 -0.187959
113 -0.000956 -0.167466 -0.161217
114 -0.000681 -0.163709 -0.193912
115 0.002448 0.046140 -0.209760
116 0.000281 0.090485 -0.205412
117 -0.003088 0.045722 -0.208607
118 -0.002041 0.088827 -0.206604
119 0.000326 0.044992 -0.209750
120 -0.000115 0.087619 -0.202074
121 0.000226 0.073700 -0.344485
122 0.000863 0.059329 -0.335782
123 0.000014 0.075602 -0.338409
124 0.000231 0.059699 -0.332019
125 -0.000351 0.073092 -0.352396
126 -0.000871 0.058016 -0.347166
127 -0.000043 -0.028891 -0.205694
128 0.000248 -0.031427 -0.207246
129 0.000038 -0.029414 -0.210586
130 -0.000051 -0.031816 -0.209474
131 0.000020 -0.027778 -0.197395
132 -0.000264 -0.029810 -0.195641
133 -0.093642 0.168483 -0.243246
134 -0.261688 0.239854 -0.124488
----------------------------------------
Tot -0.131127 0.349764 -0.171903
----------------------------------------
Max 1.379695
Res 0.191175 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.526241 constrained
Stress-tensor-Voigt (kbar): -20.19 -16.89 -6.38 -0.05 0.11 -0.06
(Free)E + p*V (eV/cell) -118043.1436
Target enthalpy (eV/cell) -118091.0670
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 2.082 0.471 0.034 0.179 0.268 0.112 0.122 0.067 0.164
0.168 0.130 0.097 0.123 0.145
134 2.090 0.476 0.034 0.182 0.266 0.111 0.121 0.069 0.169
0.167 0.130 0.097 0.124 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.783 -0.005 1.708 1.834 1.668 -0.085 -0.102 -0.080
0.003 0.005 0.003 0.006 0.008
2 6.800 1.844 -0.031 1.689 1.898 1.673 -0.086 -0.144 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.787 1.843 -0.030 1.607 1.923 1.713 -0.064 -0.146 -0.087
0.006 0.006 0.003 0.006 0.007
4 6.752 1.804 -0.018 1.756 1.756 1.695 -0.096 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
5 6.788 1.844 -0.031 1.610 1.917 1.715 -0.063 -0.145 -0.088
0.006 0.006 0.004 0.006 0.007
6 6.744 1.803 -0.016 1.760 1.749 1.685 -0.096 -0.087 -0.080
0.007 0.006 0.005 0.003 0.005
7 6.791 1.899 -0.061 1.745 1.774 1.731 -0.114 -0.109 -0.108
0.007 0.007 0.007 0.006 0.009
8 6.799 1.861 -0.039 1.684 1.891 1.678 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.744 1.783 -0.004 1.711 1.827 1.666 -0.085 -0.100 -0.078
0.003 0.005 0.003 0.006 0.008
10 6.799 1.844 -0.031 1.688 1.897 1.674 -0.086 -0.144 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.789 1.844 -0.031 1.638 1.914 1.698 -0.071 -0.146 -0.085
0.006 0.006 0.003 0.006 0.007
12 6.817 1.775 -0.010 1.761 1.803 1.722 -0.100 -0.077 -0.079
0.008 0.006 0.004 0.002 0.004
25 6.797 1.881 -0.051 1.750 1.752 1.747 -0.111 -0.110 -0.097
0.008 0.007 0.007 0.007 0.006
26 6.804 1.860 -0.042 1.714 1.770 1.773 -0.090 -0.109 -0.105
0.006 0.007 0.005 0.008 0.007
27 6.792 1.883 -0.052 1.740 1.751 1.748 -0.109 -0.109 -0.096
0.008 0.007 0.008 0.007 0.006
28 6.805 1.860 -0.043 1.716 1.770 1.771 -0.089 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.801 1.858 -0.040 1.753 1.763 1.735 -0.102 -0.107 -0.091
0.007 0.008 0.005 0.007 0.006
30 6.803 1.855 -0.039 1.709 1.783 1.767 -0.090 -0.110 -0.104
0.006 0.008 0.005 0.007 0.007
31 6.792 1.861 -0.041 1.725 1.779 1.732 -0.095 -0.110 -0.092
0.006 0.007 0.006 0.007 0.006
32 6.745 1.836 -0.029 1.795 1.686 1.717 -0.101 -0.085 -0.101
0.006 0.004 0.007 0.005 0.006
33 6.796 1.861 -0.041 1.722 1.784 1.735 -0.093 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.749 1.837 -0.030 1.793 1.684 1.724 -0.102 -0.084 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.788 1.863 -0.041 1.716 1.784 1.725 -0.092 -0.111 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.821 1.890 -0.062 1.806 1.786 1.710 -0.124 -0.112 -0.110
0.007 0.007 0.008 0.006 0.009
49 6.836 1.858 -0.046 1.781 1.747 1.779 -0.108 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.818 1.856 -0.043 1.771 1.735 1.775 -0.105 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.765 1.761 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.856 -0.043 1.770 1.736 1.774 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.765 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.802 1.856 -0.040 1.742 1.757 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.858 -0.045 1.782 1.741 1.775 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.800 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.827 1.857 -0.045 1.781 1.740 1.774 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.793 1.856 -0.039 1.763 1.730 1.750 -0.100 -0.103 -0.097
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.757 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.221 0.416 0.229 1.975 1.978 1.975 1.989 1.963 0.009
0.006 0.007 0.002 0.006 0.247 0.219 0.201
14 11.180 0.340 0.247 1.968 1.981 1.974 1.975 1.970 0.007
0.004 0.008 0.007 0.007 0.205 0.235 0.250
15 11.218 0.426 0.222 1.976 1.979 1.974 1.990 1.963 0.010
0.006 0.007 0.002 0.006 0.245 0.213 0.199
16 11.173 0.336 0.246 1.967 1.981 1.974 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.207 0.234 0.249
17 11.171 0.364 0.230 1.975 1.978 1.975 1.983 1.965 0.009
0.007 0.008 0.004 0.007 0.232 0.225 0.209
18 11.164 0.328 0.257 1.965 1.982 1.973 1.976 1.970 0.008
0.003 0.008 0.007 0.007 0.199 0.231 0.249
19 11.187 0.355 0.227 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.235 0.229 0.231
20 11.142 0.072 0.424 1.978 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.250 0.240 0.240
21 11.183 0.355 0.227 1.973 1.982 1.972 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.231
22 11.140 0.071 0.423 1.978 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.250 0.241 0.240
23 11.180 0.371 0.219 1.972 1.982 1.972 1.984 1.971 0.007
0.005 0.006 0.004 0.008 0.229 0.222 0.228
24 11.117 0.451 0.190 1.979 1.985 1.979 1.979 1.974 0.009
0.003 0.002 0.006 0.010 0.196 0.131 0.224
37 11.209 0.317 0.276 1.982 1.980 1.971 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.227 0.244 0.241
38 11.199 0.380 0.215 1.977 1.978 1.976 1.980 1.975 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.217 0.386 0.222 1.975 1.978 1.972 1.977 1.980 0.004
0.006 0.008 0.006 0.005 0.219 0.232 0.245
40 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
41 11.213 0.386 0.223 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.216 0.231 0.245
42 11.199 0.388 0.207 1.976 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.226
43 11.228 0.413 0.208 1.974 1.980 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.250
44 11.216 0.372 0.241 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.239 0.240 0.212
45 11.209 0.406 0.200 1.975 1.979 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.222 0.430 0.198 1.981 1.978 1.972 1.975 1.973 0.006
0.007 0.010 0.007 0.006 0.239 0.225 0.215
47 11.226 0.416 0.205 1.974 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.227 0.248
48 11.211 0.362 0.246 1.980 1.975 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.004 0.241 0.240 0.212
61 11.178 0.341 0.230 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.150 0.314 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.226 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.236 0.232
65 11.173 0.337 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.181 0.334 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.236 0.233
67 11.169 0.340 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.234 0.230 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.232
69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.178 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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
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 0.228 0.227
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 11.173 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
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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0339
* Maximum dynamic memory allocated = 466 MB
siesta: ==============================
Begin CG move = 90
==============================
outcoor: Atomic coordinates (fractional):
0.48740758 0.43913716 0.37798031 2 1 O
0.48584919 0.91863382 0.37795847 2 2 O
0.98304667 0.16092859 0.38036405 2 3 O
0.99592541 0.65532218 0.37933964 2 4 O
0.65449729 0.16119352 0.38067113 2 5 O
0.63777231 0.65731913 0.37921617 2 6 O
0.81645952 0.44228575 0.37666563 2 7 O
0.81787097 0.89838614 0.38086155 2 8 O
0.14573411 0.43869118 0.37842926 2 9 O
0.15222287 0.91882429 0.37828029 2 10 O
0.31952226 0.18073140 0.37834235 2 11 O
0.31791983 0.66397344 0.37838877 2 12 O
0.63944264 0.31970468 0.37302912 3 13 Zn
0.64880172 0.83826309 0.36675973 3 14 Zn
0.98955427 0.32030292 0.37468046 3 15 Zn
0.98703555 0.83902455 0.36725754 3 16 Zn
0.31660519 0.34389612 0.36805015 3 17 Zn
0.31770743 0.84718082 0.36701510 3 18 Zn
0.48114803 0.08776398 0.36993897 3 19 Zn
0.68168707 0.51812859 0.34813326 3 20 Zn
0.15909171 0.08780577 0.36976590 3 21 Zn
-0.04742794 0.51872792 0.34818593 3 22 Zn
0.81807365 0.06965352 0.37175160 3 23 Zn
0.81695941 0.60778509 0.39471944 3 24 Zn
0.64815785 0.34825377 0.32679973 2 25 O
0.65270016 0.83763116 0.32305301 2 26 O
0.98735676 0.34914097 0.32696795 2 27 O
0.98225886 0.83827827 0.32350202 2 28 O
0.31617448 0.34334066 0.32405727 2 29 O
0.31779267 0.83036091 0.32299183 2 30 O
0.48329428 0.09049742 0.32350456 2 31 O
0.49099581 0.58857541 0.33077234 2 32 O
0.15234547 0.08946636 0.32361843 2 33 O
0.14233804 0.59097411 0.33078258 2 34 O
0.81828420 0.09331749 0.32433953 2 35 O
0.81662454 0.57825224 0.31892277 2 36 O
0.81750350 0.39476531 0.30678504 3 37 Zn
0.81830339 0.92987276 0.30980261 3 38 Zn
0.15330242 0.42361771 0.30938051 3 39 Zn
0.15188006 0.92259762 0.31001251 3 40 Zn
0.47714283 0.42152211 0.30933049 3 41 Zn
0.48286687 0.92224573 0.30997815 3 42 Zn
0.65049385 0.16928691 0.31071728 3 43 Zn
0.64899358 0.68131543 0.30699488 3 44 Zn
0.31776568 0.17298631 0.30960445 3 45 Zn
0.31763241 0.66799368 0.31069714 3 46 Zn
0.98517206 0.17006140 0.31113555 3 47 Zn
0.98414238 0.68098814 0.30743003 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
0.16287548 0.59282059 0.37134654 1 133 Al
0.46972120 0.59478829 0.37142972 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 91
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1090 D
Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.2631 -118091.4128 -118091.4128 0.0387 -4.0573
Dipole moment in unit cell = 0.0000 -0.0000 -6.6662 D
Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e
siesta: 2 -118091.4285 -118091.1073 -118091.1074 0.0583 -4.0846
Dipole moment in unit cell = 0.0000 -0.0000 -6.3700 D
Electric field for dipole correction = -0.000000 0.000000 0.001761 Ry/Bohr/e
siesta: 3 -118091.2229 -118091.3006 -118091.3019 0.0232 -4.0873
Dipole moment in unit cell = 0.0000 -0.0000 -6.3698 D
Electric field for dipole correction = -0.000000 0.000000 0.001761 Ry/Bohr/e
siesta: 4 -118091.2237 -118091.2785 -118091.2787 0.0196 -4.0930
Dipole moment in unit cell = 0.0000 -0.0000 -6.2103 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 5 -118091.2128 -118091.2053 -118091.2054 0.0080 -4.1206
Dipole moment in unit cell = 0.0000 -0.0000 -6.3111 D
Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: 6 -118091.2071 -118091.1993 -118091.1993 0.0051 -4.1000
Dipole moment in unit cell = 0.0000 -0.0000 -6.4193 D
Electric field for dipole correction = -0.000000 0.000000 0.001774 Ry/Bohr/e
siesta: 7 -118091.2046 -118091.1908 -118091.1908 0.0026 -4.0781
Dipole moment in unit cell = 0.0000 -0.0000 -6.2680 D
Electric field for dipole correction = -0.000000 0.000000 0.001732 Ry/Bohr/e
siesta: 8 -118091.2052 -118091.1945 -118091.1946 0.0011 -4.0942
Dipole moment in unit cell = 0.0000 -0.0000 -6.2641 D
Electric field for dipole correction = -0.000000 0.000000 0.001731 Ry/Bohr/e
siesta: 9 -118091.2052 -118091.1949 -118091.1949 0.0011 -4.0936
Dipole moment in unit cell = 0.0000 -0.0000 -6.2915 D
Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e
siesta: 10 -118091.2049 -118091.1995 -118091.1995 0.0005 -4.0918
Dipole moment in unit cell = 0.0000 -0.0000 -6.2898 D
Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e
siesta: 11 -118091.2049 -118091.1999 -118091.1999 0.0004 -4.0919
Dipole moment in unit cell = 0.0000 -0.0000 -6.2884 D
Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e
siesta: E_KS(eV) = -118091.2023
siesta: Atomic forces (eV/Ang):
1 0.120296 0.333241 -0.113618
2 -0.044502 -0.210256 -0.047798
3 -0.019405 -0.672085 0.075252
4 0.029978 0.003803 -0.165442
5 0.129897 -0.353612 0.098940
6 0.031828 -0.200804 -0.160368
7 0.061249 -0.035108 0.194555
8 -0.091978 0.188699 0.006766
9 -0.148117 0.180182 -0.192740
10 -0.368192 -0.185364 -0.052304
11 0.027913 0.172797 0.008620
12 -0.702721 0.392553 0.310973
13 -0.006335 0.399916 0.237379
14 0.022525 0.059613 -0.015477
15 0.151782 0.609638 -0.052540
16 0.221807 -0.017006 -0.011954
17 0.054198 0.069378 -0.135280
18 0.196849 0.026339 0.013778
19 0.086897 -0.134812 -0.191055
20 -0.192445 -0.243029 -0.048040
21 -0.092935 -0.094945 -0.088173
22 0.105919 -0.389993 -0.014855
23 0.038088 0.003422 0.079663
24 -0.046646 -0.091884 -0.094727
25 -0.084173 0.142497 -0.067557
26 0.038870 0.065592 0.137129
27 -0.177589 0.096469 -0.018351
28 0.030359 -0.078583 0.081485
29 -0.143365 0.003558 0.056042
30 -0.038020 0.223441 0.135241
31 0.043812 -0.126105 0.031745
32 0.017483 0.160188 -0.371847
33 0.000224 0.020913 0.019766
34 0.042111 -0.009519 -0.290718
35 -0.122572 0.024261 0.211319
36 0.022264 0.031136 0.027308
37 0.057122 -0.279382 0.001826
38 -0.099491 -0.188964 -0.125847
39 -0.018461 -0.452236 -0.050171
40 0.001360 -0.026370 0.004560
41 0.128446 -0.180695 -0.011778
42 0.070226 0.141039 0.020315
43 -0.156716 0.228633 -0.075882
44 0.020542 0.048819 -0.004182
45 -0.055214 -0.247445 -0.069586
46 0.016578 0.118611 -0.229427
47 0.255885 0.222420 -0.114218
48 0.122013 0.299412 -0.252449
49 -0.003149 -0.017024 -0.304022
50 0.000258 -0.094680 0.365093
51 -0.066773 0.350339 0.784469
52 -0.031007 -0.127316 0.366121
53 0.058344 0.326477 0.773554
54 0.030432 -0.131998 0.345899
55 0.064726 0.350170 0.884767
56 -0.101306 -0.198097 0.443749
57 -0.067944 0.351422 0.860690
58 0.081746 -0.201491 0.505879
59 0.003275 0.278705 0.516137
60 0.003493 -0.397431 1.400967
61 0.003509 0.071984 0.088555
62 0.002532 0.004578 -0.088249
63 -0.038508 0.041935 0.158472
64 -0.089749 0.029868 -0.321007
65 0.044258 0.043884 0.171002
66 0.092548 0.036945 -0.306810
67 -0.011115 -0.403357 -0.222626
68 -0.006312 0.285440 -0.015510
69 0.093577 -0.407660 -0.350780
70 0.050406 0.382913 -0.158275
71 -0.085043 -0.388236 -0.356861
72 -0.039945 0.404667 -0.167890
73 -0.001069 0.007885 -0.069092
74 -0.003472 -0.005752 0.208929
75 0.012641 0.010237 -0.075165
76 0.025509 0.002673 0.136769
77 -0.006901 0.008863 -0.083744
78 -0.017701 0.001669 0.123384
79 0.000504 0.095265 0.103057
80 0.001459 -0.082309 0.043539
81 -0.000737 0.098973 0.103144
82 -0.013283 -0.087535 0.058519
83 0.001315 0.097461 0.114417
84 0.013526 -0.090805 0.069814
85 0.005640 -0.039236 0.102644
86 0.025364 0.111144 -0.009394
87 -0.003664 -0.032902 0.115583
88 -0.005301 0.103859 0.020337
89 -0.004084 -0.042003 0.105858
90 -0.023005 0.109916 -0.007275
91 0.005838 -0.050403 -0.173091
92 0.005012 0.026832 -0.104744
93 0.002470 -0.072796 -0.191864
94 0.002545 0.025151 -0.113665
95 -0.009160 -0.053476 -0.182625
96 -0.008091 0.031078 -0.102902
97 0.000641 0.040920 0.149439
98 0.001448 0.003691 0.186798
99 -0.002059 0.042441 0.151566
100 -0.004840 0.003630 0.194539
101 0.001974 0.041498 0.152167
102 0.004995 0.003166 0.195838
103 0.001713 -0.005168 0.052210
104 0.001759 -0.033065 0.014087
105 0.000906 -0.007609 0.043189
106 0.000945 -0.032535 0.010418
107 -0.002246 -0.006568 0.043497
108 -0.001499 -0.031878 0.013306
109 -0.001148 -0.169990 -0.159568
110 -0.003477 -0.165291 -0.188800
111 0.000733 -0.169185 -0.159560
112 0.003075 -0.164888 -0.188049
113 -0.000660 -0.168096 -0.161204
114 -0.000536 -0.163433 -0.193555
115 0.002562 0.046027 -0.209750
116 0.000230 0.090822 -0.204885
117 -0.003005 0.045738 -0.208999
118 -0.001795 0.089159 -0.206210
119 0.000134 0.044747 -0.209383
120 -0.000313 0.088122 -0.202148
121 0.000308 0.073768 -0.344596
122 0.000805 0.059196 -0.335911
123 -0.000047 0.075648 -0.338545
124 0.000187 0.059574 -0.332176
125 -0.000361 0.073164 -0.352586
126 -0.000758 0.057866 -0.347324
127 -0.000031 -0.028868 -0.205551
128 0.000239 -0.031409 -0.207099
129 0.000028 -0.029409 -0.210444
130 -0.000056 -0.031816 -0.209329
131 0.000017 -0.027766 -0.197258
132 -0.000251 -0.029809 -0.195498
133 -0.101820 -0.216178 -0.028757
134 1.018907 -0.814465 -0.275146
----------------------------------------
Tot 0.447957 -0.574049 -0.413245
----------------------------------------
Max 1.400967
Res 0.205591 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.018907 constrained
Stress-tensor-Voigt (kbar): -20.57 -17.28 -6.43 0.12 0.16 0.22
(Free)E + p*V (eV/cell) -118042.3691
Target enthalpy (eV/cell) -118091.2023
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 2.090 0.479 0.033 0.181 0.265 0.111 0.123 0.068 0.166
0.164 0.129 0.099 0.125 0.146
134 2.074 0.470 0.034 0.179 0.265 0.112 0.124 0.067 0.161
0.162 0.127 0.098 0.127 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.747 1.781 -0.005 1.694 1.846 1.671 -0.080 -0.105 -0.081
0.003 0.004 0.003 0.006 0.008
2 6.797 1.843 -0.030 1.680 1.902 1.676 -0.085 -0.145 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.795 1.840 -0.030 1.608 1.924 1.720 -0.060 -0.146 -0.090
0.006 0.006 0.003 0.006 0.007
4 6.749 1.805 -0.018 1.759 1.753 1.691 -0.097 -0.089 -0.081
0.008 0.006 0.005 0.003 0.005
5 6.796 1.842 -0.031 1.614 1.922 1.718 -0.062 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.747 1.804 -0.017 1.755 1.755 1.689 -0.096 -0.089 -0.080
0.008 0.006 0.005 0.003 0.005
7 6.780 1.899 -0.059 1.740 1.756 1.732 -0.111 -0.106 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.798 1.862 -0.039 1.682 1.893 1.677 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.748 1.782 -0.005 1.701 1.839 1.670 -0.082 -0.102 -0.080
0.003 0.004 0.003 0.006 0.008
10 6.797 1.843 -0.031 1.681 1.902 1.674 -0.085 -0.144 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.799 1.840 -0.031 1.645 1.926 1.697 -0.073 -0.148 -0.085
0.006 0.006 0.003 0.006 0.007
12 6.837 1.778 -0.014 1.774 1.804 1.740 -0.102 -0.078 -0.087
0.007 0.006 0.004 0.003 0.004
25 6.792 1.882 -0.051 1.743 1.753 1.746 -0.110 -0.110 -0.097
0.008 0.007 0.008 0.007 0.006
26 6.805 1.859 -0.042 1.714 1.773 1.772 -0.090 -0.109 -0.105
0.006 0.007 0.005 0.008 0.007
27 6.791 1.884 -0.051 1.736 1.757 1.742 -0.108 -0.109 -0.095
0.008 0.007 0.008 0.007 0.006
28 6.803 1.859 -0.042 1.715 1.770 1.771 -0.090 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.807 1.859 -0.041 1.750 1.768 1.739 -0.102 -0.108 -0.092
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.039 1.709 1.783 1.768 -0.091 -0.110 -0.104
0.006 0.008 0.005 0.007 0.007
31 6.793 1.861 -0.041 1.724 1.783 1.730 -0.094 -0.110 -0.092
0.006 0.007 0.006 0.007 0.006
32 6.750 1.834 -0.029 1.792 1.691 1.724 -0.101 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
33 6.795 1.861 -0.041 1.723 1.783 1.734 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.753 1.834 -0.030 1.795 1.692 1.725 -0.102 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.792 1.863 -0.042 1.718 1.785 1.728 -0.092 -0.111 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.825 1.891 -0.063 1.807 1.784 1.715 -0.124 -0.112 -0.111
0.008 0.007 0.008 0.006 0.009
49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.816 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.099 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.764 1.761 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.764 1.762 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.803 1.856 -0.040 1.743 1.756 1.760 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.782 1.742 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.826 1.857 -0.044 1.780 1.741 1.773 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.795 1.857 -0.039 1.766 1.727 1.753 -0.101 -0.102 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.411 0.232 1.974 1.978 1.974 1.989 1.962 0.009
0.006 0.007 0.002 0.006 0.244 0.219 0.201
14 11.182 0.347 0.241 1.968 1.981 1.974 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.207 0.235 0.250
15 11.210 0.418 0.228 1.975 1.979 1.972 1.990 1.961 0.010
0.006 0.006 0.002 0.006 0.242 0.215 0.200
16 11.184 0.353 0.238 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.204 0.234 0.250
17 11.155 0.341 0.238 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.231 0.225 0.211
18 11.162 0.323 0.259 1.963 1.982 1.973 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.196 0.233 0.251
19 11.182 0.354 0.228 1.973 1.983 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.146 0.073 0.423 1.979 1.979 1.981 1.975 1.977 0.004
0.006 0.004 0.006 0.005 0.252 0.241 0.242
21 11.180 0.356 0.225 1.972 1.983 1.972 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.228 0.229
22 11.146 0.066 0.427 1.979 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.243
23 11.178 0.373 0.217 1.972 1.982 1.972 1.984 1.971 0.008
0.005 0.007 0.004 0.008 0.228 0.220 0.227
24 11.116 0.449 0.189 1.979 1.985 1.979 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.198 0.130 0.223
37 11.212 0.312 0.282 1.982 1.980 1.970 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.227 0.246 0.242
38 11.197 0.378 0.215 1.976 1.978 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.227
39 11.215 0.386 0.223 1.975 1.978 1.972 1.977 1.980 0.004
0.006 0.008 0.006 0.005 0.217 0.231 0.246
40 11.199 0.387 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 0.226
41 11.214 0.388 0.221 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.231 0.245
42 11.199 0.387 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
43 11.226 0.412 0.208 1.974 1.980 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
44 11.207 0.361 0.245 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.239 0.212
45 11.203 0.395 0.205 1.975 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.226 0.436 0.196 1.981 1.978 1.972 1.976 1.973 0.006
0.007 0.010 0.008 0.006 0.239 0.225 0.214
47 11.223 0.410 0.208 1.974 1.981 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.227 0.248
48 11.210 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.240 0.212
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.179 0.333 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.236 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.236 0.232
67 11.171 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.234 0.231 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.228 0.233
69 11.178 0.342 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 468 MB
siesta: ==============================
Begin CG move = 91
==============================
outcoor: Atomic coordinates (fractional):
0.48800558 0.43943824 0.37814759 2 1 O
0.48593698 0.91856412 0.37799599 2 2 O
0.98303682 0.16035543 0.38037948 2 3 O
0.99652156 0.65570237 0.37941276 2 4 O
0.65455814 0.16094519 0.38070667 2 5 O
0.63738412 0.65719042 0.37940648 2 6 O
0.81671342 0.44256445 0.37651587 2 7 O
0.81783194 0.89817844 0.38083316 2 8 O
0.14553549 0.43899207 0.37861870 2 9 O
0.15151661 0.91873585 0.37831294 2 10 O
0.31941350 0.18067014 0.37844231 2 11 O
0.31751369 0.66468639 0.37844351 2 12 O
0.64003829 0.31984046 0.37292789 3 13 Zn
0.64881148 0.83888709 0.36672409 3 14 Zn
0.98907173 0.32052615 0.37455483 3 15 Zn
0.98738866 0.83888792 0.36724567 3 16 Zn
0.31668916 0.34357624 0.36801289 3 17 Zn
0.31777866 0.84763178 0.36700034 3 18 Zn
0.48118641 0.08761793 0.36988892 3 19 Zn
0.68096528 0.51858493 0.34823694 3 20 Zn
0.15880087 0.08761296 0.36975954 3 21 Zn
-0.04707351 0.51895329 0.34824847 3 22 Zn
0.81801130 0.06935220 0.37177951 3 23 Zn
0.81700975 0.60789755 0.39467856 3 24 Zn
0.64806851 0.34812797 0.32675759 2 25 O
0.65256360 0.83756790 0.32308886 2 26 O
0.98732577 0.34878025 0.32699070 2 27 O
0.98225388 0.83815241 0.32351176 2 28 O
0.31598169 0.34392954 0.32399721 2 29 O
0.31792718 0.83009138 0.32296782 2 30 O
0.48317910 0.09049812 0.32354169 2 31 O
0.49067793 0.58866425 0.33086712 2 32 O
0.15243627 0.08911532 0.32360177 2 33 O
0.14234161 0.59099269 0.33078415 2 34 O
0.81810088 0.09317436 0.32434500 2 35 O
0.81678067 0.57788847 0.31902867 2 36 O
0.81762780 0.39440700 0.30681117 3 37 Zn
0.81830901 0.92959280 0.30980407 3 38 Zn
0.15275900 0.42415390 0.30932299 3 39 Zn
0.15195412 0.92245333 0.30997779 3 40 Zn
0.47749158 0.42124300 0.30931554 3 41 Zn
0.48283497 0.92224856 0.30995123 3 42 Zn
0.65048728 0.16928608 0.31074923 3 43 Zn
0.64956971 0.68119558 0.30699019 3 44 Zn
0.31767768 0.17297328 0.30959765 3 45 Zn
0.31773722 0.66766865 0.31075196 3 46 Zn
0.98542578 0.16994233 0.31114196 3 47 Zn
0.98443798 0.68128948 0.30737996 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
0.16306863 0.59265560 0.37154343 1 133 Al
0.46990935 0.59448328 0.37157809 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 92
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3107 D
Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.2146 -118091.1511 -118091.1512 0.0374 -4.1061
Dipole moment in unit cell = 0.0000 -0.0000 -6.5511 D
Electric field for dipole correction = -0.000000 0.000000 0.001811 Ry/Bohr/e
siesta: 2 -118091.2197 -118091.2060 -118091.2061 0.0079 -4.0590
Dipole moment in unit cell = 0.0000 -0.0000 -6.4825 D
Electric field for dipole correction = -0.000000 0.000000 0.001792 Ry/Bohr/e
siesta: 3 -118091.2143 -118091.1934 -118091.1935 0.0094 -4.0723
Dipole moment in unit cell = 0.0000 -0.0000 -6.3071 D
Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e
siesta: 4 -118091.2127 -118091.2084 -118091.2084 0.0019 -4.0934
Dipole moment in unit cell = 0.0000 -0.0000 -6.3013 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 5 -118091.2128 -118091.2090 -118091.2090 0.0019 -4.0942
Dipole moment in unit cell = 0.0000 -0.0000 -6.3548 D
Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e
siesta: 6 -118091.2119 -118091.2105 -118091.2106 0.0006 -4.0922
Dipole moment in unit cell = 0.0000 -0.0000 -6.3515 D
Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e
siesta: 7 -118091.2118 -118091.2107 -118091.2108 0.0004 -4.0927
Dipole moment in unit cell = 0.0000 -0.0000 -6.3433 D
Electric field for dipole correction = -0.000000 0.000000 0.001753 Ry/Bohr/e
siesta: E_KS(eV) = -118091.2111
siesta: Atomic forces (eV/Ang):
1 0.070108 0.191879 -0.145021
2 -0.074619 -0.176318 -0.036741
3 -0.027650 -0.435684 0.052221
4 -0.067972 -0.022838 -0.136982
5 0.104475 -0.241556 0.071720
6 0.079494 -0.150811 -0.142623
7 0.036454 -0.052104 0.230145
8 -0.034861 0.168129 0.010621
9 -0.114833 0.067299 -0.228628
10 -0.197438 -0.165386 -0.052240
11 0.028694 0.137068 -0.023877
12 -0.474163 0.269228 0.272251
13 -0.049015 0.268904 0.228774
14 0.016368 -0.086137 -0.027930
15 0.124690 0.367777 -0.032013
16 0.117827 -0.032965 -0.015830
17 0.057061 0.108869 -0.116127
18 0.112545 -0.036873 0.018882
19 0.075445 -0.077896 -0.154435
20 -0.071866 -0.183698 -0.073586
21 -0.047236 -0.048050 -0.079466
22 0.071670 -0.322443 -0.038249
23 0.047467 0.055344 0.064429
24 -0.020424 -0.071570 -0.072845
25 -0.073992 0.141580 -0.037876
26 0.044689 0.052426 0.112482
27 -0.150915 0.106118 -0.010065
28 0.033540 -0.044920 0.079228
29 -0.161894 -0.039003 0.080550
30 -0.051886 0.264674 0.137977
31 0.043380 -0.124337 0.022632
32 0.050894 0.133982 -0.375852
33 0.008609 0.048323 0.025751
34 0.028106 -0.022176 -0.269197
35 -0.078257 0.021639 0.193122
36 0.012698 0.058282 0.014390
37 0.029686 -0.212468 -0.009334
38 -0.104760 -0.130234 -0.114751
39 0.021129 -0.448745 -0.007544
40 0.001237 -0.038049 0.002577
41 0.119299 -0.112365 -0.014574
42 0.071268 0.130691 0.021696
43 -0.158202 0.215327 -0.079692
44 -0.010149 0.072501 0.017320
45 -0.048380 -0.214872 -0.059285
46 0.008511 0.087037 -0.212186
47 0.187544 0.215881 -0.109393
48 0.083601 0.203824 -0.212288
49 -0.001718 -0.017628 -0.281295
50 0.000692 -0.100347 0.365503
51 -0.074084 0.351478 0.766760
52 -0.033041 -0.128855 0.356754
53 0.061560 0.325585 0.764002
54 0.031999 -0.128930 0.340897
55 0.061992 0.348620 0.885931
56 -0.095444 -0.198224 0.448098
57 -0.064991 0.350016 0.861386
58 0.078982 -0.202468 0.493852
59 0.002824 0.278117 0.518723
60 0.002378 -0.399743 1.396952
61 0.001856 0.074303 0.092267
62 0.001675 -0.001127 -0.090189
63 -0.035023 0.043847 0.156852
64 -0.095880 0.030829 -0.317214
65 0.042629 0.044947 0.169026
66 0.101179 0.039661 -0.309536
67 -0.009156 -0.401358 -0.219528
68 -0.005600 0.277599 -0.013368
69 0.090805 -0.408626 -0.352963
70 0.049782 0.386661 -0.164596
71 -0.084440 -0.388947 -0.356433
72 -0.040812 0.405498 -0.170073
73 -0.000757 0.007252 -0.069171
74 -0.002999 -0.005148 0.209873
75 0.012073 0.009983 -0.075026
76 0.026513 0.002626 0.136002
77 -0.006645 0.008641 -0.082950
78 -0.018853 0.001446 0.123209
79 -0.000106 0.095011 0.104235
80 0.001380 -0.081370 0.043240
81 -0.000289 0.098858 0.102903
82 -0.013242 -0.087699 0.059790
83 0.001410 0.097550 0.113178
84 0.013525 -0.090970 0.070797
85 0.005315 -0.038945 0.102633
86 0.025735 0.110721 -0.010267
87 -0.003403 -0.032995 0.115098
88 -0.005129 0.103772 0.021452
89 -0.004031 -0.041484 0.106364
90 -0.023574 0.109500 -0.007710
91 0.005492 -0.050219 -0.173397
92 0.005561 0.026721 -0.105254
93 0.002141 -0.073384 -0.191733
94 0.002441 0.025584 -0.114032
95 -0.008481 -0.053254 -0.182451
96 -0.008544 0.031171 -0.103240
97 0.000573 0.040943 0.149625
98 0.001419 0.003735 0.186742
99 -0.002004 0.042371 0.151662
100 -0.004919 0.003769 0.194664
101 0.001968 0.041387 0.152101
102 0.005115 0.003294 0.195927
103 0.001781 -0.005117 0.052155
104 0.001789 -0.033178 0.014271
105 0.000804 -0.007669 0.043123
106 0.000991 -0.032581 0.010473
107 -0.002208 -0.006634 0.043522
108 -0.001575 -0.031900 0.013444
109 -0.001073 -0.169932 -0.159655
110 -0.003526 -0.165333 -0.188810
111 0.000717 -0.169104 -0.159703
112 0.003155 -0.164895 -0.188081
113 -0.000716 -0.167971 -0.161264
114 -0.000562 -0.163481 -0.193677
115 0.002540 0.046063 -0.209787
116 0.000243 0.090770 -0.205010
117 -0.003022 0.045748 -0.208961
118 -0.001842 0.089105 -0.206317
119 0.000173 0.044801 -0.209493
120 -0.000275 0.088034 -0.202168
121 0.000287 0.073826 -0.344106
122 0.000809 0.059294 -0.335422
123 -0.000022 0.075711 -0.338054
124 0.000194 0.059668 -0.331695
125 -0.000354 0.073218 -0.352091
126 -0.000770 0.057973 -0.346838
127 -0.000033 -0.028951 -0.206128
128 0.000240 -0.031490 -0.207680
129 0.000030 -0.029488 -0.211021
130 -0.000055 -0.031895 -0.209908
131 0.000017 -0.027845 -0.197834
132 -0.000253 -0.029888 -0.196078
133 -0.103962 -0.145340 -0.079996
134 0.751278 -0.604645 -0.237112
----------------------------------------
Tot 0.308624 -0.458069 -0.375690
----------------------------------------
Max 1.396952
Res 0.188977 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.751278 constrained
Stress-tensor-Voigt (kbar): -20.49 -17.19 -6.42 0.08 0.16 0.16
(Free)E + p*V (eV/cell) -118042.5790
Target enthalpy (eV/cell) -118091.2111
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 2.088 0.478 0.034 0.181 0.266 0.111 0.123 0.068 0.166
0.165 0.129 0.099 0.124 0.146
134 2.078 0.472 0.034 0.180 0.265 0.111 0.123 0.068 0.162
0.163 0.128 0.097 0.127 0.147
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.782 -0.005 1.696 1.844 1.670 -0.081 -0.104 -0.080
0.003 0.004 0.003 0.006 0.008
2 6.798 1.843 -0.030 1.682 1.902 1.676 -0.085 -0.144 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.793 1.841 -0.030 1.608 1.924 1.718 -0.061 -0.146 -0.090
0.006 0.006 0.003 0.006 0.007
4 6.750 1.805 -0.018 1.758 1.754 1.692 -0.096 -0.089 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.795 1.843 -0.031 1.613 1.921 1.717 -0.062 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.746 1.804 -0.017 1.756 1.754 1.688 -0.096 -0.088 -0.080
0.007 0.006 0.005 0.003 0.005
7 6.782 1.899 -0.059 1.741 1.759 1.731 -0.112 -0.106 -0.107
0.007 0.007 0.007 0.006 0.009
8 6.798 1.862 -0.039 1.682 1.892 1.677 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.747 1.783 -0.005 1.703 1.837 1.669 -0.083 -0.102 -0.080
0.003 0.004 0.003 0.006 0.008
10 6.797 1.844 -0.031 1.683 1.901 1.674 -0.086 -0.144 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.797 1.841 -0.031 1.644 1.924 1.697 -0.073 -0.148 -0.085
0.006 0.006 0.003 0.006 0.007
12 6.833 1.777 -0.013 1.771 1.804 1.736 -0.102 -0.078 -0.086
0.007 0.006 0.004 0.003 0.004
25 6.793 1.882 -0.051 1.745 1.752 1.746 -0.110 -0.110 -0.097
0.008 0.007 0.007 0.007 0.006
26 6.805 1.859 -0.042 1.714 1.772 1.772 -0.090 -0.109 -0.105
0.006 0.007 0.005 0.008 0.007
27 6.791 1.884 -0.051 1.737 1.756 1.743 -0.109 -0.109 -0.095
0.008 0.007 0.008 0.007 0.006
28 6.803 1.859 -0.042 1.715 1.770 1.771 -0.090 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.751 1.767 1.738 -0.102 -0.108 -0.092
0.007 0.008 0.006 0.007 0.006
30 6.804 1.855 -0.039 1.709 1.783 1.768 -0.091 -0.110 -0.104
0.006 0.008 0.005 0.007 0.007
31 6.793 1.861 -0.041 1.724 1.782 1.730 -0.094 -0.110 -0.092
0.006 0.007 0.006 0.007 0.006
32 6.749 1.834 -0.029 1.793 1.690 1.722 -0.101 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
33 6.796 1.861 -0.041 1.723 1.783 1.735 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.752 1.834 -0.030 1.795 1.690 1.725 -0.102 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.792 1.863 -0.042 1.717 1.785 1.728 -0.092 -0.111 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.824 1.891 -0.063 1.807 1.785 1.714 -0.124 -0.112 -0.111
0.008 0.007 0.008 0.006 0.009
49 6.838 1.858 -0.047 1.782 1.746 1.781 -0.109 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.761 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.099 -0.106
0.007 0.007 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.764 1.761 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.856 -0.042 1.770 1.735 1.774 -0.104 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.764 1.761 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.803 1.856 -0.040 1.743 1.756 1.760 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.782 1.742 1.774 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.742 1.755 1.759 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.826 1.857 -0.044 1.780 1.741 1.773 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.748 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.794 1.857 -0.039 1.765 1.728 1.752 -0.101 -0.103 -0.098
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 1.747 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.412 0.232 1.974 1.978 1.974 1.989 1.962 0.009
0.006 0.007 0.002 0.006 0.244 0.219 0.201
14 11.182 0.345 0.242 1.968 1.981 1.974 1.976 1.972 0.007
0.004 0.008 0.007 0.007 0.206 0.235 0.250
15 11.211 0.420 0.227 1.975 1.979 1.972 1.990 1.961 0.010
0.006 0.006 0.002 0.006 0.243 0.214 0.200
16 11.182 0.350 0.240 1.968 1.981 1.974 1.977 1.972 0.007
0.004 0.008 0.007 0.007 0.205 0.234 0.250
17 11.158 0.346 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.007 0.231 0.225 0.211
18 11.162 0.324 0.259 1.963 1.982 1.973 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.197 0.233 0.251
19 11.183 0.354 0.228 1.973 1.983 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.145 0.072 0.423 1.979 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.241 0.242
21 11.181 0.356 0.226 1.972 1.982 1.972 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.229
22 11.145 0.067 0.426 1.979 1.979 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.242
23 11.178 0.373 0.217 1.972 1.982 1.972 1.984 1.971 0.008
0.005 0.007 0.004 0.008 0.228 0.221 0.227
24 11.116 0.449 0.189 1.979 1.985 1.979 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.198 0.131 0.223
37 11.212 0.313 0.281 1.982 1.980 1.970 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.227 0.245 0.242
38 11.197 0.378 0.215 1.976 1.978 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.227
39 11.215 0.386 0.223 1.975 1.978 1.972 1.977 1.980 0.004
0.006 0.008 0.006 0.005 0.218 0.231 0.246
40 11.199 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 0.226
41 11.214 0.388 0.222 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.231 0.245
42 11.199 0.387 0.208 1.976 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
43 11.226 0.412 0.208 1.974 1.980 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
44 11.209 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.239 0.240 0.212
45 11.204 0.397 0.204 1.975 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.225 0.435 0.197 1.981 1.978 1.972 1.976 1.973 0.006
0.007 0.010 0.008 0.006 0.239 0.225 0.214
47 11.223 0.411 0.208 1.974 1.981 1.977 1.979 1.976 0.005
0.004 0.008 0.006 0.006 0.214 0.227 0.248
48 11.210 0.363 0.244 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.240 0.212
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.233
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.179 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.236 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.180 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.236 0.232
67 11.171 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.234 0.231 0.222
68 11.174 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.228 0.233
69 11.178 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
72 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 33. Mean atomic displacement = 0.0272
* Maximum dynamic memory allocated = 469 MB
siesta: ==============================
Begin CG move = 92
==============================
outcoor: Atomic coordinates (fractional):
0.48653834 0.43942898 0.37746465 2 1 O
0.48524833 0.91792960 0.37783809 2 2 O
0.98291330 0.16003324 0.38039031 2 3 O
0.99429049 0.65441087 0.37903142 2 4 O
0.65495136 0.16055078 0.38067697 2 5 O
0.63903328 0.65686237 0.37865470 2 6 O
0.81612772 0.44144703 0.37724019 2 7 O
0.81775892 0.89963530 0.38093334 2 8 O
0.14551256 0.43838207 0.37777281 2 9 O
0.15261053 0.91821233 0.37815269 2 10 O
0.31991135 0.18152208 0.37810485 2 11 O
0.31613279 0.66377078 0.37857982 2 12 O
0.63791442 0.32071657 0.37349985 3 13 Zn
0.64887237 0.83653256 0.36680337 3 14 Zn
0.99126596 0.32160780 0.37490913 3 15 Zn
0.98694827 0.83915332 0.36726474 3 16 Zn
0.31674630 0.34509561 0.36799797 3 17 Zn
0.31818463 0.84605268 0.36706746 3 18 Zn
0.48148767 0.08769571 0.36987064 3 19 Zn
0.68280731 0.51628038 0.34783200 3 20 Zn
0.15944123 0.08798008 0.36968988 3 21 Zn
-0.04777528 0.51669666 0.34801112 3 22 Zn
0.81846957 0.07055556 0.37176529 3 23 Zn
0.81673949 0.60720268 0.39472359 3 24 Zn
0.64793370 0.34920221 0.32684591 2 25 O
0.65323698 0.83801751 0.32310407 2 26 O
0.98658093 0.35041321 0.32690870 2 27 O
0.98245631 0.83832664 0.32357066 2 28 O
0.31567837 0.34191163 0.32427444 2 29 O
0.31722006 0.83220636 0.32319768 2 30 O
0.48377877 0.08989580 0.32345181 2 31 O
0.49194924 0.58903496 0.33014968 2 32 O
0.15220211 0.09043924 0.32368253 2 33 O
0.14248716 0.59082791 0.33047632 2 34 O
0.81823430 0.09372353 0.32454532 2 35 O
0.81636635 0.57930003 0.31871585 2 36 O
0.81740707 0.39449469 0.30671947 3 37 Zn
0.81770766 0.92983401 0.30967040 3 38 Zn
0.15456518 0.42032193 0.30949321 3 39 Zn
0.15173091 0.92271798 0.31008858 3 40 Zn
0.47707294 0.42156781 0.30934558 3 41 Zn
0.48333129 0.92287061 0.31005929 3 42 Zn
0.64962596 0.17032804 0.31056028 3 43 Zn
0.64772311 0.68191792 0.30702425 3 44 Zn
0.31768144 0.17197660 0.30955205 3 45 Zn
0.31745902 0.66909863 0.31034286 3 46 Zn
0.98568277 0.17135432 0.31099895 3 47 Zn
0.98398552 0.68133707 0.30729662 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
0.16188905 0.59246669 0.37084167 1 133 Al
0.47351209 0.59251238 0.37085026 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 93
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.4542 D
Electric field for dipole correction = -0.000000 0.000000 0.001784 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.3309 -118091.4963 -118091.4964 0.0512 -4.0208
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: 2 -118091.3786 -118091.2901 -118091.2903 0.0172 -4.2018
Dipole moment in unit cell = 0.0000 -0.0000 -5.8504 D
Electric field for dipole correction = -0.000000 0.000000 0.001617 Ry/Bohr/e
siesta: 3 -118091.3278 -118091.3766 -118091.3766 0.0121 -4.1312
Dipole moment in unit cell = 0.0000 -0.0000 -6.3758 D
Electric field for dipole correction = -0.000000 0.000000 0.001762 Ry/Bohr/e
siesta: 4 -118091.3124 -118091.3338 -118091.3339 0.0075 -4.0661
Dipole moment in unit cell = 0.0000 -0.0000 -6.4872 D
Electric field for dipole correction = -0.000000 0.000000 0.001793 Ry/Bohr/e
siesta: 5 -118091.3122 -118091.3146 -118091.3147 0.0055 -4.0539
Dipole moment in unit cell = 0.0000 -0.0000 -6.2924 D
Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e
siesta: 6 -118091.3115 -118091.3058 -118091.3059 0.0030 -4.0661
Dipole moment in unit cell = 0.0000 -0.0000 -6.2920 D
Electric field for dipole correction = -0.000000 0.000000 0.001739 Ry/Bohr/e
siesta: 7 -118091.3115 -118091.3057 -118091.3057 0.0029 -4.0661
Dipole moment in unit cell = 0.0000 -0.0000 -6.3042 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 8 -118091.3109 -118091.3060 -118091.3060 0.0010 -4.0622
Dipole moment in unit cell = 0.0000 -0.0000 -6.3139 D
Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e
siesta: 9 -118091.3106 -118091.3080 -118091.3081 0.0004 -4.0623
Dipole moment in unit cell = 0.0000 -0.0000 -6.3122 D
Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e
siesta: E_KS(eV) = -118091.3086
siesta: Atomic forces (eV/Ang):
1 0.256842 0.002716 0.061102
2 0.198487 -0.120603 -0.038012
3 0.165315 -0.055490 0.036834
4 0.181705 -0.005562 -0.235579
5 -0.042527 0.084091 0.065018
6 0.025266 -0.279498 -0.130502
7 0.016500 -0.045149 0.087800
8 -0.151639 0.033217 -0.055745
9 -0.132134 0.226628 -0.021343
10 -0.384585 -0.055403 -0.043921
11 0.043112 0.151438 0.042565
12 0.467978 -0.215917 -0.030713
13 0.196323 -0.176067 0.372681
14 0.086056 0.526077 0.044645
15 0.126618 -0.159908 0.153738
16 0.130741 -0.004502 0.020423
17 -0.040434 -0.122946 -0.138884
18 0.019970 0.082705 0.056975
19 0.078933 -0.208331 -0.144700
20 -0.046391 -0.358437 -0.239715
21 -0.111321 -0.210250 -0.024921
22 0.065265 -0.404737 -0.131060
23 -0.037611 -0.236391 -0.007026
24 0.020758 -0.046401 -0.075750
25 -0.068698 0.061252 -0.067199
26 -0.033822 0.041287 0.137106
27 -0.160665 -0.011175 0.012598
28 -0.029380 -0.046595 0.018583
29 0.189093 0.018812 -0.039898
30 0.082548 -0.055481 -0.005495
31 0.006339 0.035141 0.044773
32 -0.047800 0.092143 -0.181617
33 -0.049697 -0.056932 -0.016388
34 0.050140 -0.055480 -0.304026
35 -0.120879 0.104192 0.012225
36 0.036053 -0.124189 0.099865
37 0.011590 -0.190510 -0.081811
38 0.059634 -0.070887 0.011673
39 -0.150065 0.126553 -0.223864
40 -0.046606 0.038638 0.036915
41 -0.026857 -0.233474 -0.038790
42 0.015380 -0.039920 0.030745
43 0.102429 0.027199 0.006493
44 0.107129 -0.016386 -0.060231
45 0.022797 -0.179557 -0.040844
46 -0.031156 0.315280 -0.212747
47 0.032848 -0.094917 -0.016657
48 0.151880 0.234971 -0.095051
49 -0.010191 -0.035642 -0.333960
50 -0.001613 -0.085103 0.322100
51 -0.054544 0.317968 0.805976
52 -0.030942 -0.118604 0.373453
53 0.046694 0.310138 0.791803
54 0.032466 -0.131518 0.354360
55 0.059733 0.368321 0.880771
56 -0.113491 -0.188114 0.423207
57 -0.066096 0.368869 0.858827
58 0.087360 -0.197525 0.423107
59 0.006710 0.279537 0.513041
60 0.007589 -0.381888 1.374576
61 0.006572 0.059422 0.087085
62 -0.003226 0.021564 -0.069408
63 -0.045027 0.023034 0.148964
64 -0.065037 0.034832 -0.324802
65 0.047486 0.024593 0.163646
66 0.070328 0.024299 -0.289575
67 -0.018249 -0.396674 -0.238330
68 -0.005299 0.309131 -0.022361
69 0.101881 -0.389605 -0.366128
70 0.056170 0.378438 -0.156714
71 -0.083996 -0.374866 -0.375407
72 -0.045494 0.391834 -0.168523
73 -0.001523 0.011851 -0.061091
74 -0.003274 -0.009688 0.205679
75 0.014017 0.013951 -0.071452
76 0.021673 0.000055 0.139124
77 -0.007854 0.012311 -0.080771
78 -0.014505 0.000646 0.126221
79 0.002676 0.093762 0.102930
80 0.001342 -0.083842 0.042683
81 -0.002384 0.097223 0.104471
82 -0.013837 -0.085384 0.054675
83 0.000784 0.095481 0.119567
84 0.014237 -0.087966 0.064079
85 0.007175 -0.037951 0.099121
86 0.023489 0.112430 -0.007603
87 -0.004014 -0.031803 0.113426
88 -0.005115 0.105012 0.016991
89 -0.005244 -0.041857 0.101436
90 -0.021284 0.111732 -0.004143
91 0.006169 -0.050261 -0.173038
92 0.004065 0.024345 -0.103915
93 0.003529 -0.069838 -0.192902
94 0.002069 0.020202 -0.113885
95 -0.010587 -0.052708 -0.184295
96 -0.006674 0.027967 -0.101958
97 0.000703 0.040823 0.150182
98 0.001443 0.003401 0.186900
99 -0.002348 0.042369 0.152741
100 -0.004510 0.003227 0.194115
101 0.002183 0.041663 0.153758
102 0.004686 0.002670 0.195252
103 0.001543 -0.005932 0.052425
104 0.001796 -0.032076 0.013874
105 0.001085 -0.008062 0.043725
106 0.000774 -0.031795 0.010217
107 -0.002265 -0.006940 0.043954
108 -0.001400 -0.031274 0.013173
109 -0.001400 -0.170632 -0.160137
110 -0.003244 -0.164823 -0.188885
111 0.000861 -0.169766 -0.160046
112 0.002900 -0.164474 -0.188174
113 -0.000536 -0.168769 -0.162087
114 -0.000598 -0.163036 -0.193264
115 0.002499 0.046421 -0.209983
116 0.000216 0.090709 -0.204686
117 -0.002915 0.046235 -0.209466
118 -0.001790 0.088999 -0.205903
119 0.000107 0.044962 -0.209493
120 -0.000302 0.088162 -0.202180
121 0.000359 0.073727 -0.344328
122 0.000740 0.059221 -0.335915
123 -0.000086 0.075551 -0.338287
124 0.000205 0.059627 -0.332152
125 -0.000379 0.073146 -0.352334
126 -0.000710 0.057871 -0.347298
127 -0.000016 -0.028914 -0.205615
128 0.000227 -0.031399 -0.207206
129 0.000024 -0.029467 -0.210512
130 -0.000055 -0.031808 -0.209422
131 0.000007 -0.027807 -0.197325
132 -0.000241 -0.029805 -0.195601
133 0.042467 0.037572 0.009157
134 -0.657593 0.416294 -0.041329
----------------------------------------
Tot 0.604613 -0.794769 -0.370831
----------------------------------------
Max 1.374576
Res 0.186014 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.657593 constrained
Stress-tensor-Voigt (kbar): -20.50 -17.14 -6.66 -0.18 0.10 0.02
(Free)E + p*V (eV/cell) -118042.4446
Target enthalpy (eV/cell) -118091.3088
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 2.096 0.480 0.033 0.181 0.267 0.112 0.122 0.068 0.168
0.162 0.129 0.100 0.128 0.147
134 2.099 0.483 0.033 0.179 0.267 0.112 0.122 0.068 0.170
0.164 0.128 0.099 0.126 0.147
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.784 -0.009 1.715 1.846 1.676 -0.088 -0.104 -0.082
0.003 0.005 0.003 0.006 0.009
2 6.796 1.842 -0.030 1.678 1.903 1.678 -0.085 -0.145 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.792 1.841 -0.030 1.608 1.925 1.717 -0.062 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.748 1.806 -0.018 1.757 1.751 1.692 -0.097 -0.088 -0.080
0.007 0.006 0.005 0.003 0.005
5 6.794 1.843 -0.031 1.613 1.922 1.717 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.755 1.806 -0.019 1.752 1.756 1.701 -0.096 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.776 1.899 -0.058 1.741 1.749 1.731 -0.110 -0.105 -0.106
0.007 0.007 0.006 0.006 0.009
8 6.796 1.862 -0.038 1.679 1.893 1.677 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.005
9 6.758 1.784 -0.008 1.708 1.845 1.673 -0.084 -0.104 -0.082
0.003 0.004 0.003 0.006 0.009
10 6.796 1.843 -0.030 1.680 1.903 1.674 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.799 1.840 -0.031 1.644 1.929 1.697 -0.073 -0.149 -0.086
0.006 0.006 0.003 0.006 0.007
12 6.799 1.767 -0.005 1.756 1.800 1.707 -0.095 -0.077 -0.076
0.007 0.005 0.004 0.003 0.004
25 6.794 1.883 -0.052 1.743 1.755 1.746 -0.110 -0.110 -0.097
0.008 0.007 0.008 0.007 0.006
26 6.806 1.859 -0.042 1.716 1.772 1.772 -0.090 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.796 1.885 -0.053 1.741 1.761 1.741 -0.110 -0.111 -0.095
0.008 0.007 0.008 0.007 0.006
28 6.802 1.860 -0.042 1.716 1.767 1.771 -0.090 -0.108 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.809 1.859 -0.042 1.753 1.768 1.738 -0.103 -0.108 -0.092
0.007 0.008 0.006 0.008 0.006
30 6.802 1.856 -0.039 1.710 1.781 1.766 -0.091 -0.110 -0.103
0.006 0.008 0.005 0.008 0.007
31 6.795 1.861 -0.041 1.723 1.784 1.732 -0.094 -0.111 -0.092
0.006 0.007 0.006 0.007 0.006
32 6.753 1.834 -0.029 1.790 1.692 1.728 -0.101 -0.085 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.795 1.861 -0.041 1.725 1.781 1.734 -0.095 -0.110 -0.092
0.006 0.007 0.006 0.007 0.006
34 6.751 1.832 -0.028 1.793 1.692 1.724 -0.102 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.785 1.863 -0.040 1.714 1.779 1.727 -0.092 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.821 1.890 -0.062 1.804 1.781 1.716 -0.123 -0.111 -0.110
0.007 0.007 0.008 0.006 0.009
49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.761 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.816 1.855 -0.042 1.770 1.736 1.772 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.105 -0.102
0.007 0.008 0.006 0.008 0.006
53 6.817 1.856 -0.042 1.771 1.735 1.774 -0.104 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.106 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.803 1.856 -0.040 1.744 1.755 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.781 1.744 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.743 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.749 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.797 1.857 -0.040 1.768 1.727 1.755 -0.101 -0.102 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 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 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.416 0.231 1.973 1.979 1.973 1.989 1.963 0.010
0.006 0.007 0.002 0.006 0.243 0.216 0.200
14 11.182 0.349 0.239 1.967 1.980 1.974 1.977 1.973 0.007
0.004 0.008 0.007 0.007 0.205 0.235 0.251
15 11.212 0.423 0.227 1.974 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.243 0.212 0.200
16 11.186 0.356 0.237 1.968 1.982 1.974 1.977 1.971 0.007
0.003 0.008 0.007 0.007 0.204 0.234 0.250
17 11.146 0.330 0.243 1.973 1.978 1.974 1.982 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.210
18 11.159 0.319 0.260 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.007 0.198 0.233 0.250
19 11.183 0.356 0.227 1.973 1.983 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.235 0.228 0.228
20 11.148 0.060 0.433 1.978 1.978 1.980 1.975 1.976 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
21 11.182 0.359 0.224 1.972 1.983 1.972 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.228
22 11.147 0.059 0.432 1.978 1.978 1.981 1.975 1.976 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.245
23 11.172 0.365 0.220 1.972 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.222 0.226
24 11.112 0.445 0.190 1.979 1.985 1.979 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.199 0.130 0.222
37 11.211 0.305 0.288 1.982 1.979 1.970 1.976 1.973 0.002
0.003 0.006 0.006 0.006 0.228 0.246 0.241
38 11.198 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.226 0.227
39 11.211 0.381 0.226 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.230 0.245
40 11.199 0.387 0.208 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.226
41 11.213 0.389 0.221 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.230 0.244
42 11.199 0.385 0.210 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.226
43 11.229 0.416 0.206 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.228 0.250
44 11.202 0.354 0.248 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.238 0.212
45 11.203 0.392 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.239
46 11.228 0.443 0.193 1.981 1.978 1.972 1.976 1.973 0.006
0.007 0.010 0.008 0.006 0.238 0.225 0.213
47 11.227 0.414 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.227 0.250
48 11.206 0.360 0.244 1.979 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.239 0.212
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.236 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.232
67 11.172 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.222
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.179 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 470 MB
siesta: ==============================
Begin CG move = 93
==============================
outcoor: Atomic coordinates (fractional):
0.48668555 0.43942991 0.37753317 2 1 O
0.48531742 0.91799327 0.37785393 2 2 O
0.98292570 0.16006557 0.38038922 2 3 O
0.99451434 0.65454045 0.37906968 2 4 O
0.65491191 0.16059036 0.38067995 2 5 O
0.63886782 0.65689528 0.37873013 2 6 O
0.81618648 0.44155914 0.37716751 2 7 O
0.81776625 0.89948913 0.38092329 2 8 O
0.14551486 0.43844327 0.37785768 2 9 O
0.15250077 0.91826486 0.37816877 2 10 O
0.31986140 0.18143660 0.37813871 2 11 O
0.31627134 0.66386265 0.37856614 2 12 O
0.63812752 0.32062866 0.37344247 3 13 Zn
0.64886626 0.83676880 0.36679542 3 14 Zn
0.99104581 0.32149928 0.37487358 3 15 Zn
0.98699245 0.83912669 0.36726282 3 16 Zn
0.31674057 0.34494317 0.36799947 3 17 Zn
0.31814390 0.84621112 0.36706072 3 18 Zn
0.48145744 0.08768791 0.36987247 3 19 Zn
0.68262249 0.51651160 0.34787263 3 20 Zn
0.15937698 0.08794325 0.36969687 3 21 Zn
-0.04770487 0.51692307 0.34803493 3 22 Zn
0.81842359 0.07043482 0.37176672 3 23 Zn
0.81676661 0.60727240 0.39471907 3 24 Zn
0.64794723 0.34909443 0.32683705 2 25 O
0.65316941 0.83797240 0.32310254 2 26 O
0.98665566 0.35024937 0.32691692 2 27 O
0.98243600 0.83830916 0.32356475 2 28 O
0.31570880 0.34211409 0.32424663 2 29 O
0.31729101 0.83199416 0.32317462 2 30 O
0.48371860 0.08995623 0.32346082 2 31 O
0.49182169 0.58899777 0.33022166 2 32 O
0.15222561 0.09030641 0.32367442 2 33 O
0.14247256 0.59084444 0.33050721 2 34 O
0.81822092 0.09366843 0.32452522 2 35 O
0.81640792 0.57915841 0.31874723 2 36 O
0.81742921 0.39448589 0.30672867 3 37 Zn
0.81776799 0.92980981 0.30968381 3 38 Zn
0.15438397 0.42070640 0.30947613 3 39 Zn
0.15175330 0.92269142 0.31007747 3 40 Zn
0.47711494 0.42153522 0.30934256 3 41 Zn
0.48328149 0.92280820 0.31004845 3 42 Zn
0.64971238 0.17022349 0.31057923 3 43 Zn
0.64790838 0.68184545 0.30702083 3 44 Zn
0.31768106 0.17207660 0.30955662 3 45 Zn
0.31748694 0.66895516 0.31038391 3 46 Zn
0.98565698 0.17121265 0.31101330 3 47 Zn
0.98403092 0.68133229 0.30730498 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
0.16200740 0.59248565 0.37091208 1 133 Al
0.47315062 0.59271013 0.37092329 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 94
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2889 D
Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.3125 -118091.2876 -118091.2877 0.0204 -4.0714
Dipole moment in unit cell = 0.0000 -0.0000 -6.4566 D
Electric field for dipole correction = -0.000000 0.000000 0.001785 Ry/Bohr/e
siesta: 2 -118091.3114 -118091.3102 -118091.3103 0.0025 -4.0457
Dipole moment in unit cell = 0.0000 -0.0000 -6.3997 D
Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e
siesta: 3 -118091.3114 -118091.3034 -118091.3035 0.0063 -4.0543
Dipole moment in unit cell = 0.0000 -0.0000 -6.3053 D
Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e
siesta: 4 -118091.3121 -118091.3106 -118091.3107 0.0011 -4.0655
Dipole moment in unit cell = 0.0000 -0.0000 -6.2997 D
Electric field for dipole correction = -0.000000 0.000000 0.001741 Ry/Bohr/e
siesta: 5 -118091.3122 -118091.3108 -118091.3109 0.0010 -4.0663
Dipole moment in unit cell = 0.0000 -0.0000 -6.3149 D
Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e
siesta: 6 -118091.3120 -118091.3117 -118091.3118 0.0004 -4.0655
Dipole moment in unit cell = 0.0000 -0.0000 -6.3227 D
Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e
siesta: E_KS(eV) = -118091.3118
siesta: Atomic forces (eV/Ang):
1 0.236929 0.023254 0.045115
2 0.171511 -0.125896 -0.037856
3 0.145141 -0.092744 0.037758
4 0.155401 -0.009427 -0.224900
5 -0.027206 0.051530 0.065668
6 0.034584 -0.268135 -0.143673
7 0.020748 -0.046863 0.098876
8 -0.140954 0.047568 -0.049728
9 -0.129945 0.207289 -0.041924
10 -0.365717 -0.065630 -0.044768
11 0.042193 0.151819 0.035742
12 0.385842 -0.174808 -0.002058
13 0.175238 -0.129923 0.372391
14 0.077105 0.470811 0.040323
15 0.134333 -0.113929 0.131135
16 0.129772 -0.008053 0.016955
17 -0.033593 -0.089128 -0.138245
18 0.027028 0.080474 0.053230
19 0.077264 -0.196770 -0.146414
20 -0.051859 -0.357876 -0.220936
21 -0.098984 -0.188523 -0.029365
22 0.071683 -0.413662 -0.125348
23 -0.030271 -0.213504 -0.000581
24 0.015370 -0.049138 -0.076421
25 -0.070019 0.069608 -0.063362
26 -0.026133 0.041999 0.134457
27 -0.159729 -0.001997 0.012072
28 -0.023693 -0.046409 0.024257
29 0.154001 0.014634 -0.027669
30 0.068746 -0.026589 0.008123
31 0.009588 0.018499 0.042285
32 -0.034794 0.095815 -0.201082
33 -0.043183 -0.048254 -0.012622
34 0.047001 -0.054267 -0.298544
35 -0.117306 0.096074 0.028948
36 0.033520 -0.106654 0.091934
37 0.013843 -0.192526 -0.072573
38 0.045498 -0.077081 0.000865
39 -0.136490 0.049883 -0.198441
40 -0.040776 0.032908 0.032667
41 -0.011883 -0.222196 -0.035284
42 0.025532 -0.020047 0.025690
43 0.081791 0.046555 -0.003777
44 0.101290 -0.009880 -0.052915
45 0.015124 -0.182532 -0.042220
46 -0.029657 0.299972 -0.211776
47 0.052458 -0.062727 -0.025174
48 0.145597 0.231894 -0.106749
49 -0.009414 -0.033724 -0.329104
50 -0.001567 -0.086481 0.325512
51 -0.056444 0.321222 0.801546
52 -0.030981 -0.119604 0.371106
53 0.048338 0.312007 0.788465
54 0.032407 -0.131051 0.352605
55 0.059935 0.366288 0.880274
56 -0.111945 -0.189403 0.425947
57 -0.065996 0.367198 0.858070
58 0.086614 -0.198105 0.429873
59 0.006354 0.279082 0.512830
60 0.007077 -0.383653 1.376353
61 0.006160 0.060823 0.088074
62 -0.002681 0.019424 -0.071132
63 -0.044072 0.025064 0.150115
64 -0.068120 0.034429 -0.323810
65 0.046992 0.026585 0.164590
66 0.073332 0.025973 -0.291331
67 -0.017330 -0.397234 -0.236268
68 -0.005348 0.306023 -0.021147
69 0.100766 -0.391455 -0.364581
70 0.055487 0.379279 -0.157145
71 -0.084054 -0.376245 -0.373188
72 -0.044947 0.393211 -0.168469
73 -0.001424 0.011499 -0.061945
74 -0.003256 -0.009299 0.205671
75 0.013817 0.013604 -0.071943
76 0.022068 0.000248 0.138552
77 -0.007732 0.011949 -0.081125
78 -0.014795 0.000655 0.125729
79 0.002432 0.093794 0.102765
80 0.001346 -0.083491 0.042441
81 -0.002176 0.097210 0.104045
82 -0.013701 -0.085397 0.054834
83 0.000785 0.095509 0.118713
84 0.014073 -0.088099 0.064352
85 0.006997 -0.038025 0.099462
86 0.023673 0.112279 -0.007743
87 -0.003958 -0.031905 0.113613
88 -0.005123 0.104903 0.017457
89 -0.005128 -0.041814 0.101901
90 -0.021470 0.111539 -0.004356
91 0.006073 -0.050235 -0.172898
92 0.004173 0.024516 -0.103884
93 0.003415 -0.070137 -0.192594
94 0.002102 0.020617 -0.113740
95 -0.010374 -0.052733 -0.183945
96 -0.006816 0.028237 -0.101903
97 0.000702 0.040779 0.150126
98 0.001465 0.003413 0.186828
99 -0.002303 0.042311 0.152630
100 -0.004520 0.003278 0.194050
101 0.002145 0.041567 0.153582
102 0.004685 0.002722 0.195216
103 0.001562 -0.005834 0.052331
104 0.001800 -0.032081 0.013873
105 0.001034 -0.008002 0.043618
106 0.000776 -0.031804 0.010246
107 -0.002242 -0.006899 0.043853
108 -0.001403 -0.031266 0.013193
109 -0.001373 -0.170593 -0.160007
110 -0.003264 -0.164909 -0.188764
111 0.000852 -0.169726 -0.159926
112 0.002923 -0.164546 -0.188030
113 -0.000550 -0.168724 -0.161902
114 -0.000594 -0.163109 -0.193168
115 0.002498 0.046391 -0.209886
116 0.000214 0.090721 -0.204625
117 -0.002926 0.046195 -0.209335
118 -0.001790 0.089012 -0.205864
119 0.000116 0.044947 -0.209425
120 -0.000301 0.088156 -0.202110
121 0.000347 0.073619 -0.345090
122 0.000749 0.059102 -0.336650
123 -0.000086 0.075438 -0.339065
124 0.000203 0.059492 -0.332917
125 -0.000381 0.073029 -0.353103
126 -0.000727 0.057758 -0.348044
127 -0.000017 -0.028782 -0.204705
128 0.000227 -0.031276 -0.206295
129 0.000024 -0.029334 -0.209603
130 -0.000053 -0.031684 -0.208512
131 0.000006 -0.027673 -0.196416
132 -0.000243 -0.029682 -0.194690
133 0.030603 0.020199 -0.002046
134 -0.526694 0.320407 -0.057854
----------------------------------------
Tot 0.610971 -0.796896 -0.371758
----------------------------------------
Max 1.376353
Res 0.182014 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.526694 constrained
Stress-tensor-Voigt (kbar): -20.48 -17.14 -6.63 -0.17 0.10 0.04
(Free)E + p*V (eV/cell) -118042.4984
Target enthalpy (eV/cell) -118091.3119
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 2.095 0.480 0.033 0.181 0.267 0.111 0.122 0.068 0.168
0.163 0.129 0.100 0.127 0.147
134 2.097 0.482 0.033 0.179 0.267 0.112 0.122 0.068 0.169
0.164 0.128 0.099 0.126 0.147
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.784 -0.008 1.713 1.846 1.676 -0.087 -0.104 -0.082
0.003 0.004 0.003 0.006 0.009
2 6.797 1.842 -0.030 1.678 1.903 1.678 -0.085 -0.145 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.792 1.841 -0.030 1.608 1.925 1.717 -0.062 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.748 1.806 -0.018 1.757 1.751 1.692 -0.097 -0.088 -0.080
0.007 0.006 0.005 0.003 0.005
5 6.794 1.843 -0.031 1.613 1.922 1.717 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.754 1.806 -0.019 1.752 1.756 1.700 -0.096 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.776 1.899 -0.058 1.741 1.750 1.731 -0.110 -0.105 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.796 1.862 -0.038 1.679 1.893 1.677 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.005
9 6.757 1.784 -0.008 1.708 1.844 1.673 -0.084 -0.104 -0.082
0.003 0.004 0.003 0.006 0.009
10 6.796 1.843 -0.030 1.681 1.902 1.674 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.799 1.840 -0.031 1.644 1.929 1.697 -0.073 -0.149 -0.086
0.006 0.006 0.003 0.006 0.007
12 6.803 1.768 -0.006 1.757 1.800 1.710 -0.095 -0.077 -0.077
0.007 0.005 0.004 0.003 0.004
25 6.794 1.883 -0.052 1.743 1.755 1.746 -0.110 -0.110 -0.097
0.008 0.007 0.008 0.007 0.006
26 6.806 1.859 -0.042 1.716 1.772 1.772 -0.090 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.795 1.885 -0.053 1.741 1.760 1.742 -0.110 -0.111 -0.095
0.008 0.007 0.008 0.007 0.006
28 6.802 1.860 -0.042 1.715 1.768 1.771 -0.090 -0.108 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.809 1.859 -0.042 1.753 1.768 1.738 -0.103 -0.108 -0.092
0.007 0.008 0.006 0.008 0.006
30 6.802 1.856 -0.039 1.710 1.781 1.767 -0.091 -0.110 -0.103
0.006 0.008 0.005 0.008 0.007
31 6.795 1.861 -0.041 1.723 1.784 1.732 -0.094 -0.111 -0.092
0.006 0.007 0.006 0.007 0.006
32 6.752 1.834 -0.029 1.790 1.691 1.728 -0.101 -0.085 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.795 1.861 -0.041 1.725 1.782 1.734 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.751 1.832 -0.029 1.793 1.692 1.724 -0.102 -0.086 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.785 1.863 -0.041 1.715 1.779 1.727 -0.092 -0.110 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.822 1.890 -0.062 1.804 1.781 1.716 -0.124 -0.111 -0.110
0.007 0.007 0.008 0.006 0.009
49 6.838 1.858 -0.047 1.783 1.746 1.781 -0.109 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.761 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.816 1.855 -0.042 1.770 1.736 1.773 -0.104 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.763 1.761 1.760 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.856 -0.042 1.771 1.735 1.774 -0.104 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.763 1.762 1.760 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.803 1.856 -0.040 1.744 1.755 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.045 1.781 1.744 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.742 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.749 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.797 1.857 -0.040 1.768 1.727 1.755 -0.101 -0.102 -0.099
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.042 1.770 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.769 1.745 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 1.764 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 1.745 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.416 0.231 1.973 1.979 1.973 1.989 1.963 0.010
0.006 0.007 0.002 0.006 0.243 0.216 0.200
14 11.182 0.348 0.239 1.967 1.981 1.974 1.977 1.973 0.007
0.004 0.008 0.007 0.007 0.205 0.235 0.251
15 11.212 0.423 0.227 1.974 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.006 0.243 0.212 0.200
16 11.185 0.356 0.237 1.968 1.981 1.974 1.977 1.971 0.007
0.003 0.008 0.007 0.007 0.204 0.234 0.250
17 11.147 0.331 0.242 1.973 1.978 1.974 1.982 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.210
18 11.159 0.319 0.260 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.007 0.198 0.233 0.250
19 11.183 0.356 0.227 1.973 1.983 1.972 1.982 1.970 0.007
0.004 0.006 0.004 0.007 0.235 0.228 0.228
20 11.148 0.061 0.432 1.978 1.978 1.980 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.245
21 11.181 0.359 0.224 1.972 1.983 1.972 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.228
22 11.147 0.060 0.431 1.978 1.978 1.981 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.245
23 11.172 0.366 0.219 1.972 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.222 0.226
24 11.112 0.445 0.190 1.979 1.985 1.979 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.199 0.130 0.223
37 11.211 0.306 0.287 1.982 1.979 1.970 1.976 1.973 0.002
0.003 0.006 0.006 0.006 0.228 0.246 0.241
38 11.198 0.380 0.214 1.976 1.978 1.976 1.981 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.226 0.227
39 11.212 0.382 0.226 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.230 0.245
40 11.199 0.387 0.208 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.226
41 11.213 0.389 0.221 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.217 0.230 0.244
42 11.199 0.385 0.210 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.226
43 11.229 0.415 0.206 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.228 0.250
44 11.203 0.355 0.247 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.238 0.212
45 11.203 0.392 0.207 1.975 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.239
46 11.227 0.442 0.193 1.981 1.978 1.972 1.976 1.973 0.006
0.007 0.010 0.008 0.006 0.238 0.225 0.213
47 11.227 0.414 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.227 0.250
48 11.206 0.360 0.244 1.980 1.976 1.971 1.981 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.239 0.212
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.179 0.332 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.236 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.179 0.334 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.232
67 11.172 0.341 0.231 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.222
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.179 0.342 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.230 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 34. Mean atomic displacement = 0.0245
* Maximum dynamic memory allocated = 471 MB
siesta: ==============================
Begin CG move = 94
==============================
outcoor: Atomic coordinates (fractional):
0.48697794 0.43953582 0.37710448 2 1 O
0.48579133 0.91693907 0.37770039 2 2 O
0.98364921 0.15939096 0.38043938 2 3 O
0.99381526 0.65358802 0.37854841 2 4 O
0.65503614 0.16056254 0.38073311 2 5 O
0.64021887 0.65536861 0.37804031 2 6 O
0.81589104 0.44054796 0.37778756 2 7 O
0.81692811 0.90074208 0.38093758 2 8 O
0.14477334 0.43901710 0.37721646 2 9 O
0.15122730 0.91757997 0.37800578 2 10 O
0.32044651 0.18276880 0.37794203 2 11 O
0.31745565 0.66237461 0.37865954 2 12 O
0.63761445 0.32061572 0.37426382 3 13 Zn
0.64933945 0.83739168 0.36689653 3 14 Zn
0.99333645 0.32170798 0.37527017 3 15 Zn
0.98740766 0.83927412 0.36729532 3 16 Zn
0.31659317 0.34557914 0.36783317 3 17 Zn
0.31857985 0.84549138 0.36716785 3 18 Zn
0.48210030 0.08679122 0.36969460 3 19 Zn
0.68362642 0.51316321 0.34733927 3 20 Zn
0.15927406 0.08728960 0.36961486 3 21 Zn
-0.04779747 0.51333864 0.34772699 3 22 Zn
0.81857639 0.07024759 0.37175608 3 23 Zn
0.81666264 0.60654692 0.39466455 3 24 Zn
0.64746169 0.35018525 0.32682765 2 25 O
0.65349635 0.83849115 0.32326477 2 26 O
0.98524098 0.35138634 0.32687295 2 27 O
0.98244588 0.83820712 0.32363344 2 28 O
0.31635553 0.34076791 0.32441011 2 29 O
0.31717826 0.83335069 0.32334517 2 30 O
0.48419320 0.08962273 0.32344537 2 31 O
0.49252014 0.58972130 0.32949125 2 32 O
0.15182012 0.09100275 0.32371690 2 33 O
0.14283714 0.59046638 0.32995456 2 34 O
0.81765975 0.09451851 0.32469851 2 35 O
0.81630411 0.57963394 0.31863120 2 36 O
0.81735150 0.39361668 0.30658247 3 37 Zn
0.81759973 0.92960653 0.30959092 3 38 Zn
0.15489027 0.41825685 0.30937198 3 39 Zn
0.15136894 0.92303635 0.31019208 3 40 Zn
0.47675465 0.42068907 0.30932388 3 41 Zn
0.48377253 0.92314807 0.31015329 3 42 Zn
0.64956418 0.17118021 0.31044230 3 43 Zn
0.64717720 0.68230490 0.30698511 3 44 Zn
0.31776813 0.17049429 0.30947702 3 45 Zn
0.31712604 0.67140949 0.30985795 3 46 Zn
0.98613028 0.17190086 0.31088451 3 47 Zn
0.98452601 0.68248681 0.30712614 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
0.16134998 0.59245066 0.37041701 1 133 Al
0.47274013 0.59287525 0.37034701 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 95
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3783 D
Electric field for dipole correction = -0.000000 0.000000 0.001763 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.4110 -118091.5079 -118091.5080 0.0236 -4.0282
Dipole moment in unit cell = 0.0000 -0.0000 -6.1241 D
Electric field for dipole correction = -0.000000 0.000000 0.001693 Ry/Bohr/e
siesta: 2 -118091.4449 -118091.3739 -118091.3740 0.0185 -4.0880
Dipole moment in unit cell = 0.0000 -0.0000 -6.2324 D
Electric field for dipole correction = -0.000000 0.000000 0.001723 Ry/Bohr/e
siesta: 3 -118091.4039 -118091.4371 -118091.4372 0.0112 -4.0629
Dipole moment in unit cell = 0.0000 -0.0000 -6.3359 D
Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e
siesta: 4 -118091.3976 -118091.4067 -118091.4068 0.0053 -4.0570
Dipole moment in unit cell = 0.0000 -0.0000 -6.4084 D
Electric field for dipole correction = -0.000000 0.000000 0.001771 Ry/Bohr/e
siesta: 5 -118091.3964 -118091.3944 -118091.3945 0.0030 -4.0506
Dipole moment in unit cell = 0.0000 -0.0000 -6.3845 D
Electric field for dipole correction = -0.000000 0.000000 0.001765 Ry/Bohr/e
siesta: 6 -118091.3948 -118091.3905 -118091.3905 0.0014 -4.0442
Dipole moment in unit cell = 0.0000 -0.0000 -6.3812 D
Electric field for dipole correction = -0.000000 0.000000 0.001764 Ry/Bohr/e
siesta: 7 -118091.3947 -118091.3904 -118091.3905 0.0014 -4.0440
Dipole moment in unit cell = 0.0000 -0.0000 -6.3338 D
Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e
siesta: 8 -118091.3950 -118091.3921 -118091.3922 0.0007 -4.0486
Dipole moment in unit cell = 0.0000 -0.0000 -6.3493 D
Electric field for dipole correction = -0.000000 0.000000 0.001755 Ry/Bohr/e
siesta: 9 -118091.3949 -118091.3928 -118091.3929 0.0004 -4.0470
Dipole moment in unit cell = 0.0000 -0.0000 -6.3590 D
Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e
siesta: E_KS(eV) = -118091.3932
siesta: Atomic forces (eV/Ang):
1 0.176587 0.074083 0.007650
2 0.013083 0.019741 0.055483
3 0.101652 0.115998 0.021141
4 0.170306 0.059589 -0.216222
5 -0.053092 -0.051532 0.069276
6 -0.114596 -0.190710 -0.117526
7 0.064817 -0.099306 -0.028750
8 0.169366 -0.109853 -0.031813
9 -0.047162 0.114330 0.027691
10 0.064273 -0.005185 0.017035
11 -0.009963 -0.211027 0.051813
12 -0.105409 -0.064623 -0.073275
13 0.203883 -0.042814 0.152295
14 0.124141 0.154735 -0.024271
15 -0.055344 -0.386176 0.365543
16 -0.283858 -0.148303 0.009516
17 0.032401 -0.076003 -0.084894
18 -0.184908 0.136239 0.080925
19 -0.012025 0.048950 -0.033487
20 -0.217508 0.122856 -0.077382
21 0.087804 0.019256 0.037225
22 0.004832 0.105680 -0.175416
23 -0.031490 -0.028023 -0.027275
24 0.023218 0.029564 -0.137936
25 0.003126 -0.115299 -0.135144
26 -0.043565 0.007474 0.052803
27 0.044698 -0.185729 -0.008868
28 -0.038256 0.095147 0.014247
29 0.071183 -0.007448 -0.163356
30 0.073979 -0.027252 -0.012496
31 0.022400 0.104151 0.048056
32 -0.182013 0.025873 -0.044069
33 -0.044858 -0.111444 -0.014698
34 0.088354 -0.049929 -0.191132
35 0.002646 0.057420 -0.103412
36 0.128123 -0.153147 0.059204
37 -0.097278 0.002827 -0.147541
38 0.067592 0.074838 0.124065
39 -0.076554 0.286445 -0.123634
40 -0.035899 0.023283 0.053960
41 -0.050143 -0.002642 -0.050800
42 0.020382 -0.115709 0.027027
43 0.105028 -0.106735 0.048436
44 0.140101 -0.044845 0.045121
45 0.055118 0.107047 0.012863
46 0.000107 -0.044724 -0.223089
47 -0.158811 -0.228025 0.057193
48 0.046618 -0.082214 0.096409
49 -0.005967 -0.050769 -0.416753
50 0.005415 -0.074879 0.302164
51 -0.054003 0.287218 0.764586
52 -0.031477 -0.114419 0.405657
53 0.036318 0.289378 0.749568
54 0.027162 -0.130495 0.372006
55 0.059486 0.374617 0.872149
56 -0.114011 -0.168013 0.362310
57 -0.061558 0.376808 0.864156
58 0.097281 -0.185779 0.326376
59 0.001941 0.267732 0.506647
60 -0.001872 -0.346455 1.296571
61 0.001120 0.050877 0.081830
62 -0.013830 0.031357 -0.041957
63 -0.043928 0.009558 0.140579
64 -0.039099 0.023621 -0.309451
65 0.052547 0.012787 0.148797
66 0.054199 0.019693 -0.280385
67 -0.003573 -0.384732 -0.244565
68 0.000745 0.325457 -0.040868
69 0.097928 -0.371438 -0.386292
70 0.056429 0.372167 -0.168609
71 -0.094964 -0.354647 -0.384499
72 -0.051642 0.373419 -0.168273
73 -0.000174 0.014034 -0.053583
74 -0.000981 -0.012080 0.200691
75 0.014111 0.016179 -0.068377
76 0.016779 0.000478 0.136902
77 -0.009235 0.014205 -0.075330
78 -0.011959 -0.000741 0.130664
79 0.000478 0.090769 0.101511
80 -0.000171 -0.083429 0.042450
81 -0.001428 0.094010 0.106438
82 -0.013179 -0.082268 0.053353
83 0.001855 0.092162 0.117031
84 0.015179 -0.083458 0.058873
85 0.007425 -0.035933 0.094926
86 0.020449 0.112088 -0.006288
87 -0.002943 -0.029327 0.110995
88 -0.002846 0.104883 0.014271
89 -0.006605 -0.038676 0.098846
90 -0.020505 0.111681 0.000253
91 0.007195 -0.050950 -0.173730
92 0.003914 0.021567 -0.104585
93 0.001844 -0.067596 -0.191976
94 0.000605 0.016068 -0.114573
95 -0.009913 -0.051928 -0.182212
96 -0.005060 0.025515 -0.101276
97 0.000420 0.040247 0.150905
98 0.000959 0.003499 0.186695
99 -0.002328 0.041916 0.154135
100 -0.003866 0.003329 0.193801
101 0.002453 0.040979 0.154426
102 0.004530 0.002670 0.194010
103 0.001891 -0.006493 0.051751
104 0.002134 -0.031138 0.013946
105 0.000848 -0.008405 0.043162
106 0.000496 -0.031150 0.010097
107 -0.002406 -0.007117 0.044204
108 -0.001432 -0.030555 0.013578
109 -0.001326 -0.170993 -0.160480
110 -0.002846 -0.164821 -0.188397
111 0.001086 -0.169992 -0.160577
112 0.002881 -0.164239 -0.188121
113 -0.000835 -0.169078 -0.162732
114 -0.000968 -0.163050 -0.192560
115 0.002175 0.047126 -0.210104
116 0.000065 0.090333 -0.204588
117 -0.002921 0.046904 -0.209191
118 -0.001884 0.088458 -0.205431
119 0.000437 0.045468 -0.209361
120 -0.000056 0.087869 -0.202145
121 0.000320 0.073422 -0.345053
122 0.000666 0.059230 -0.336859
123 -0.000013 0.075177 -0.338984
124 0.000269 0.059668 -0.333077
125 -0.000422 0.072875 -0.352964
126 -0.000731 0.057858 -0.348195
127 -0.000011 -0.028812 -0.204572
128 0.000209 -0.031235 -0.206193
129 0.000032 -0.029371 -0.209471
130 -0.000037 -0.031633 -0.208399
131 -0.000005 -0.027681 -0.196274
132 -0.000241 -0.029622 -0.194587
133 0.217879 0.288917 -0.051876
134 -0.012873 0.185495 -0.151684
----------------------------------------
Tot 0.447117 0.023193 -0.325660
----------------------------------------
Max 1.296571
Res 0.171506 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.386176 constrained
Stress-tensor-Voigt (kbar): -20.43 -17.31 -6.87 -0.12 0.03 -0.05
(Free)E + p*V (eV/cell) -118042.1891
Target enthalpy (eV/cell) -118091.3933
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 2.100 0.482 0.033 0.180 0.267 0.111 0.121 0.068 0.170
0.162 0.128 0.101 0.129 0.147
134 2.097 0.481 0.033 0.178 0.268 0.113 0.122 0.067 0.167
0.163 0.127 0.101 0.128 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.784 -0.009 1.716 1.847 1.678 -0.088 -0.104 -0.083
0.003 0.004 0.003 0.006 0.009
2 6.800 1.841 -0.030 1.680 1.907 1.677 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.607 1.924 1.717 -0.063 -0.145 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.748 1.805 -0.018 1.756 1.751 1.693 -0.096 -0.088 -0.081
0.007 0.006 0.005 0.003 0.005
5 6.795 1.842 -0.031 1.612 1.922 1.719 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.751 1.805 -0.018 1.753 1.754 1.698 -0.096 -0.088 -0.082
0.008 0.006 0.005 0.003 0.005
7 6.773 1.898 -0.057 1.740 1.744 1.731 -0.108 -0.104 -0.106
0.007 0.007 0.006 0.006 0.009
8 6.798 1.861 -0.038 1.680 1.894 1.679 -0.088 -0.145 -0.074
0.007 0.006 0.005 0.006 0.006
9 6.767 1.785 -0.010 1.716 1.848 1.679 -0.088 -0.105 -0.084
0.003 0.004 0.003 0.006 0.009
10 6.798 1.842 -0.030 1.681 1.906 1.674 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.796 1.840 -0.030 1.639 1.930 1.699 -0.072 -0.149 -0.087
0.006 0.006 0.003 0.006 0.007
12 6.800 1.767 -0.005 1.757 1.798 1.708 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.797 1.885 -0.054 1.743 1.759 1.745 -0.110 -0.111 -0.097
0.008 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.720 1.771 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.802 1.886 -0.055 1.745 1.764 1.742 -0.111 -0.112 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.804 1.860 -0.042 1.718 1.767 1.771 -0.090 -0.108 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.810 1.859 -0.042 1.757 1.766 1.737 -0.103 -0.108 -0.092
0.007 0.008 0.006 0.008 0.006
30 6.803 1.856 -0.040 1.713 1.779 1.767 -0.092 -0.110 -0.103
0.006 0.008 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.725 1.783 1.735 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.752 1.833 -0.029 1.786 1.690 1.731 -0.101 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.092
0.006 0.007 0.006 0.007 0.006
34 6.748 1.831 -0.027 1.788 1.689 1.726 -0.101 -0.084 -0.102
0.006 0.004 0.007 0.005 0.006
35 6.780 1.863 -0.040 1.713 1.774 1.726 -0.092 -0.108 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.819 1.890 -0.061 1.799 1.781 1.716 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.839 1.858 -0.047 1.783 1.747 1.781 -0.110 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.765 1.761 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.817 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.762 1.761 1.759 -0.104 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.818 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.762 1.762 1.760 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.745 1.754 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.753 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.780 1.745 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.801 1.857 -0.040 1.770 1.728 1.758 -0.102 -0.102 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.211 0.419 0.230 1.972 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.242 0.213 0.200
14 11.177 0.342 0.242 1.967 1.981 1.974 1.977 1.972 0.007
0.004 0.008 0.007 0.007 0.206 0.235 0.250
15 11.213 0.427 0.227 1.973 1.980 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.243 0.210 0.200
16 11.182 0.352 0.239 1.967 1.982 1.974 1.977 1.971 0.007
0.003 0.008 0.007 0.007 0.204 0.234 0.249
17 11.143 0.324 0.246 1.973 1.978 1.973 1.982 1.965 0.009
0.006 0.008 0.004 0.007 0.230 0.226 0.210
18 11.158 0.321 0.259 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.198 0.233 0.249
19 11.184 0.359 0.224 1.973 1.983 1.973 1.983 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.228 0.229
20 11.145 0.056 0.432 1.978 1.978 1.980 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
21 11.184 0.362 0.222 1.972 1.983 1.973 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.229
22 11.144 0.054 0.434 1.978 1.978 1.981 1.976 1.976 0.005
0.006 0.004 0.006 0.005 0.251 0.243 0.247
23 11.171 0.362 0.221 1.972 1.982 1.971 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.223 0.226
24 11.110 0.441 0.190 1.980 1.985 1.979 1.977 1.975 0.008
0.003 0.002 0.006 0.010 0.201 0.130 0.223
37 11.211 0.297 0.295 1.982 1.979 1.970 1.976 1.972 0.002
0.003 0.006 0.006 0.006 0.230 0.247 0.241
38 11.201 0.384 0.212 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.226 0.227
39 11.211 0.383 0.226 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.230 0.244
40 11.201 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.227
41 11.210 0.384 0.223 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.229 0.243
42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
43 11.230 0.415 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.228 0.251
44 11.199 0.351 0.247 1.980 1.976 1.971 1.980 1.974 0.006
0.006 0.007 0.006 0.004 0.240 0.236 0.213
45 11.203 0.389 0.210 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.240
46 11.226 0.439 0.194 1.981 1.978 1.971 1.976 1.974 0.006
0.007 0.010 0.008 0.006 0.237 0.225 0.213
47 11.230 0.416 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.212 0.228 0.252
48 11.202 0.356 0.245 1.980 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.224 0.229
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 11.169 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
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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 472 MB
siesta: ==============================
Begin CG move = 95
==============================
outcoor: Atomic coordinates (fractional):
0.48696710 0.43953190 0.37712037 2 1 O
0.48577376 0.91697814 0.37770608 2 2 O
0.98362239 0.15941596 0.38043752 2 3 O
0.99384117 0.65362332 0.37856774 2 4 O
0.65503154 0.16056357 0.38073114 2 5 O
0.64016880 0.65542520 0.37806588 2 6 O
0.81590199 0.44058544 0.37776458 2 7 O
0.81695918 0.90069564 0.38093705 2 8 O
0.14480082 0.43899583 0.37724022 2 9 O
0.15127450 0.91760535 0.37801182 2 10 O
0.32042482 0.18271942 0.37794932 2 11 O
0.31741175 0.66242977 0.37865608 2 12 O
0.63763346 0.32061620 0.37423337 3 13 Zn
0.64932191 0.83736859 0.36689278 3 14 Zn
0.99325154 0.32170025 0.37525548 3 15 Zn
0.98739227 0.83926866 0.36729412 3 16 Zn
0.31659863 0.34555557 0.36783933 3 17 Zn
0.31856369 0.84551806 0.36716388 3 18 Zn
0.48207647 0.08682446 0.36970120 3 19 Zn
0.68358921 0.51328732 0.34735904 3 20 Zn
0.15927787 0.08731383 0.36961790 3 21 Zn
-0.04779403 0.51347150 0.34773840 3 22 Zn
0.81857073 0.07025453 0.37175648 3 23 Zn
0.81666650 0.60657381 0.39466657 3 24 Zn
0.64747969 0.35014482 0.32682799 2 25 O
0.65348424 0.83847193 0.32325876 2 26 O
0.98529341 0.35134419 0.32687458 2 27 O
0.98244551 0.83821091 0.32363090 2 28 O
0.31633156 0.34081781 0.32440405 2 29 O
0.31718244 0.83330041 0.32333885 2 30 O
0.48417561 0.08963509 0.32344594 2 31 O
0.49249425 0.58969448 0.32951832 2 32 O
0.15183515 0.09097694 0.32371533 2 33 O
0.14282363 0.59048039 0.32997504 2 34 O
0.81768055 0.09448701 0.32469208 2 35 O
0.81630796 0.57961631 0.31863550 2 36 O
0.81735438 0.39364890 0.30658789 3 37 Zn
0.81760596 0.92961406 0.30959436 3 38 Zn
0.15487151 0.41834765 0.30937584 3 39 Zn
0.15138319 0.92302357 0.31018784 3 40 Zn
0.47676800 0.42072044 0.30932457 3 41 Zn
0.48375433 0.92313547 0.31014940 3 42 Zn
0.64956967 0.17114475 0.31044737 3 43 Zn
0.64720430 0.68228787 0.30698643 3 44 Zn
0.31776490 0.17055294 0.30947997 3 45 Zn
0.31713942 0.67131852 0.30987744 3 46 Zn
0.98611273 0.17187535 0.31088928 3 47 Zn
0.98450766 0.68244402 0.30713277 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
0.16137434 0.59245196 0.37043536 1 133 Al
0.47275535 0.59286913 0.37036837 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 96
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3530 D
Electric field for dipole correction = -0.000000 0.000000 0.001756 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.3950 -118091.3880 -118091.3881 0.0154 -4.0478
Dipole moment in unit cell = 0.0000 -0.0000 -6.3621 D
Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e
siesta: 2 -118091.3950 -118091.3949 -118091.3950 0.0008 -4.0469
Dipole moment in unit cell = 0.0000 -0.0000 -6.3598 D
Electric field for dipole correction = -0.000000 0.000000 0.001758 Ry/Bohr/e
siesta: 3 -118091.3949 -118091.3932 -118091.3932 0.0037 -4.0471
Dipole moment in unit cell = 0.0000 -0.0000 -6.3583 D
Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e
siesta: 4 -118091.3949 -118091.3947 -118091.3948 0.0004 -4.0467
Dipole moment in unit cell = 0.0000 -0.0000 -6.3574 D
Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e
siesta: E_KS(eV) = -118091.3948
siesta: Atomic forces (eV/Ang):
1 0.177827 0.072074 0.010124
2 0.019550 0.014648 0.051905
3 0.103097 0.108096 0.021051
4 0.170460 0.058371 -0.215464
5 -0.051925 -0.048787 0.069129
6 -0.110870 -0.191103 -0.116764
7 0.063245 -0.099053 -0.021967
8 0.159016 -0.103371 -0.033479
9 -0.048992 0.117576 0.028127
10 0.048635 -0.007135 0.014085
11 -0.008431 -0.198722 0.050542
12 -0.087177 -0.069424 -0.071107
13 0.203835 -0.045529 0.158296
14 0.121874 0.164675 -0.023530
15 -0.045393 -0.375544 0.359965
16 -0.270037 -0.143775 0.009717
17 0.030382 -0.077283 -0.087435
18 -0.177107 0.135168 0.078093
19 -0.007741 0.041405 -0.037232
20 -0.213835 0.097990 -0.086733
21 0.080912 0.013513 0.034615
22 0.006997 0.081524 -0.173719
23 -0.031706 -0.036139 -0.025644
24 0.023345 0.027952 -0.136272
25 0.000397 -0.109829 -0.131570
26 -0.043442 0.009416 0.056209
27 0.037480 -0.178930 -0.007298
28 -0.037347 0.091195 0.015070
29 0.073961 -0.008113 -0.158083
30 0.073738 -0.026332 -0.012040
31 0.021688 0.100656 0.047779
32 -0.176966 0.027597 -0.047020
33 -0.044486 -0.109812 -0.014654
34 0.088446 -0.050600 -0.195735
35 -0.001290 0.057990 -0.099088
36 0.124852 -0.151566 0.058963
37 -0.093570 -0.002019 -0.143145
38 0.066827 0.070041 0.120175
39 -0.080045 0.289166 -0.126847
40 -0.036202 0.022521 0.052347
41 -0.047434 -0.008845 -0.050315
42 0.020664 -0.113002 0.025901
43 0.104129 -0.101051 0.049099
44 0.137157 -0.042344 0.041089
45 0.053951 0.098932 0.011179
46 0.000313 -0.029298 -0.228546
47 -0.152673 -0.221952 0.056314
48 0.049656 -0.075450 0.090247
49 -0.005759 -0.050590 -0.413993
50 0.005336 -0.074611 0.302415
51 -0.054256 0.288015 0.765621
52 -0.031418 -0.114149 0.404538
53 0.036626 0.289849 0.750885
54 0.027151 -0.129887 0.371460
55 0.059583 0.374001 0.872166
56 -0.114090 -0.168677 0.364532
57 -0.061627 0.376141 0.863723
58 0.097305 -0.186001 0.329978
59 0.001947 0.267512 0.506862
60 -0.001843 -0.347397 1.299361
61 0.001234 0.051297 0.082182
62 -0.013504 0.030858 -0.042809
63 -0.043885 0.010245 0.140902
64 -0.040050 0.023927 -0.309606
65 0.052378 0.013355 0.149332
66 0.054880 0.019753 -0.280482
67 -0.003985 -0.385086 -0.244189
68 0.000604 0.324645 -0.040333
69 0.097924 -0.371948 -0.385431
70 0.056305 0.372233 -0.168162
71 -0.094543 -0.355124 -0.383986
72 -0.051354 0.373958 -0.168184
73 -0.000103 0.013921 -0.053267
74 -0.000972 -0.011889 0.200881
75 0.014088 0.015990 -0.068113
76 0.016909 0.000547 0.136991
77 -0.009284 0.014077 -0.075035
78 -0.012094 -0.000636 0.130653
79 0.000475 0.090626 0.101719
80 -0.000198 -0.083161 0.042623
81 -0.001423 0.093834 0.106574
82 -0.013170 -0.082075 0.053682
83 0.001883 0.091927 0.117194
84 0.015173 -0.083370 0.059257
85 0.007415 -0.035960 0.094856
86 0.020546 0.112088 -0.006337
87 -0.002941 -0.029391 0.110929
88 -0.002896 0.104863 0.014394
89 -0.006587 -0.038751 0.098790
90 -0.020555 0.111648 0.000140
91 0.007160 -0.050859 -0.173792
92 0.003915 0.021595 -0.104737
93 0.001880 -0.067611 -0.192064
94 0.000633 0.016113 -0.114740
95 -0.009922 -0.051898 -0.182306
96 -0.005095 0.025528 -0.101436
97 0.000399 0.040280 0.151033
98 0.000953 0.003547 0.186827
99 -0.002306 0.041953 0.154271
100 -0.003873 0.003387 0.193920
101 0.002447 0.041026 0.154548
102 0.004539 0.002745 0.194171
103 0.001898 -0.006551 0.051851
104 0.002130 -0.031214 0.014075
105 0.000854 -0.008481 0.043253
106 0.000484 -0.031206 0.010258
107 -0.002401 -0.007190 0.044289
108 -0.001424 -0.030611 0.013713
109 -0.001329 -0.170924 -0.160650
110 -0.002859 -0.164772 -0.188550
111 0.001078 -0.169929 -0.160755
112 0.002882 -0.164204 -0.188266
113 -0.000822 -0.169015 -0.162892
114 -0.000964 -0.163005 -0.192724
115 0.002181 0.047048 -0.210235
116 0.000069 0.090318 -0.204735
117 -0.002919 0.046821 -0.209328
118 -0.001880 0.088444 -0.205588
119 0.000424 0.045393 -0.209499
120 -0.000061 0.087850 -0.202294
121 0.000330 0.073590 -0.344283
122 0.000667 0.059353 -0.336068
123 -0.000008 0.075345 -0.338216
124 0.000277 0.059789 -0.332305
125 -0.000427 0.073051 -0.352195
126 -0.000721 0.057981 -0.347400
127 -0.000011 -0.028931 -0.205512
128 0.000209 -0.031368 -0.207135
129 0.000031 -0.029492 -0.210412
130 -0.000037 -0.031766 -0.209338
131 -0.000005 -0.027800 -0.197213
132 -0.000241 -0.029756 -0.195527
133 0.210100 0.280693 -0.051232
134 -0.031130 0.191774 -0.149673
----------------------------------------
Tot 0.454101 -0.000858 -0.329851
----------------------------------------
Max 1.299361
Res 0.171021 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.375544 constrained
Stress-tensor-Voigt (kbar): -20.44 -17.31 -6.86 -0.12 0.04 -0.05
(Free)E + p*V (eV/cell) -118042.1955
Target enthalpy (eV/cell) -118091.3948
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 2.100 0.482 0.033 0.180 0.267 0.111 0.121 0.068 0.170
0.162 0.128 0.101 0.129 0.147
134 2.097 0.481 0.033 0.178 0.268 0.113 0.122 0.067 0.167
0.163 0.127 0.101 0.128 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.784 -0.009 1.716 1.847 1.678 -0.088 -0.104 -0.083
0.003 0.004 0.003 0.006 0.009
2 6.800 1.841 -0.030 1.680 1.907 1.677 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.607 1.924 1.717 -0.063 -0.145 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.748 1.805 -0.018 1.756 1.751 1.693 -0.096 -0.088 -0.081
0.007 0.006 0.005 0.003 0.005
5 6.795 1.842 -0.031 1.612 1.922 1.719 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.751 1.805 -0.018 1.753 1.754 1.698 -0.096 -0.088 -0.082
0.008 0.006 0.005 0.003 0.005
7 6.773 1.898 -0.057 1.740 1.744 1.731 -0.109 -0.104 -0.106
0.007 0.007 0.006 0.006 0.009
8 6.798 1.861 -0.038 1.680 1.894 1.679 -0.088 -0.145 -0.074
0.007 0.006 0.005 0.006 0.005
9 6.767 1.785 -0.010 1.716 1.848 1.678 -0.088 -0.105 -0.084
0.003 0.004 0.003 0.006 0.009
10 6.798 1.842 -0.030 1.681 1.906 1.674 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.796 1.840 -0.030 1.639 1.930 1.698 -0.072 -0.149 -0.087
0.006 0.006 0.003 0.006 0.007
12 6.800 1.767 -0.005 1.757 1.798 1.708 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.743 1.759 1.745 -0.110 -0.111 -0.097
0.008 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.719 1.771 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.801 1.886 -0.055 1.745 1.764 1.742 -0.111 -0.112 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.804 1.860 -0.042 1.718 1.767 1.771 -0.090 -0.108 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.809 1.859 -0.042 1.757 1.766 1.737 -0.103 -0.108 -0.092
0.007 0.008 0.006 0.008 0.006
30 6.803 1.856 -0.040 1.712 1.779 1.767 -0.092 -0.110 -0.104
0.006 0.008 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.725 1.783 1.734 -0.094 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.752 1.833 -0.029 1.787 1.690 1.731 -0.102 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.727 1.781 1.734 -0.095 -0.111 -0.092
0.006 0.007 0.006 0.007 0.006
34 6.748 1.831 -0.027 1.788 1.689 1.726 -0.101 -0.084 -0.102
0.006 0.004 0.007 0.005 0.006
35 6.780 1.863 -0.040 1.713 1.774 1.726 -0.092 -0.108 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.818 1.890 -0.061 1.799 1.780 1.716 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.839 1.858 -0.047 1.783 1.747 1.781 -0.110 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.765 1.761 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.817 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.762 1.761 1.759 -0.104 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.818 1.855 -0.042 1.771 1.737 1.773 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.762 1.762 1.760 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.754 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.045 1.780 1.745 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.801 1.857 -0.040 1.770 1.728 1.758 -0.102 -0.102 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.774 1.760 1.769 -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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.211 0.419 0.230 1.972 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.242 0.213 0.200
14 11.177 0.342 0.242 1.967 1.981 1.974 1.977 1.972 0.007
0.004 0.008 0.007 0.007 0.206 0.235 0.250
15 11.213 0.427 0.227 1.973 1.980 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.243 0.210 0.200
16 11.182 0.352 0.239 1.967 1.982 1.974 1.977 1.971 0.007
0.003 0.008 0.007 0.007 0.204 0.234 0.249
17 11.143 0.324 0.245 1.973 1.978 1.973 1.982 1.965 0.009
0.006 0.008 0.004 0.007 0.230 0.226 0.210
18 11.158 0.321 0.259 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.198 0.233 0.249
19 11.184 0.359 0.225 1.973 1.983 1.973 1.983 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.228 0.229
20 11.145 0.057 0.432 1.978 1.978 1.980 1.975 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
21 11.184 0.362 0.222 1.972 1.983 1.973 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.228 0.229
22 11.144 0.054 0.434 1.978 1.978 1.981 1.976 1.976 0.005
0.006 0.004 0.006 0.005 0.251 0.243 0.247
23 11.171 0.363 0.221 1.972 1.982 1.971 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.223 0.226
24 11.110 0.441 0.190 1.980 1.985 1.979 1.977 1.975 0.008
0.003 0.002 0.006 0.010 0.201 0.130 0.223
37 11.211 0.297 0.295 1.982 1.979 1.970 1.976 1.972 0.002
0.003 0.006 0.006 0.006 0.230 0.247 0.241
38 11.201 0.384 0.212 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.226 0.227
39 11.211 0.383 0.226 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.230 0.244
40 11.201 0.388 0.208 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.227
41 11.210 0.384 0.223 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.229 0.243
42 11.199 0.382 0.212 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
43 11.230 0.415 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.213 0.228 0.251
44 11.199 0.351 0.247 1.980 1.976 1.971 1.980 1.974 0.006
0.006 0.007 0.006 0.004 0.240 0.236 0.213
45 11.203 0.389 0.210 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.240
46 11.226 0.439 0.194 1.981 1.978 1.971 1.976 1.974 0.006
0.007 0.010 0.008 0.006 0.237 0.225 0.213
47 11.230 0.416 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.212 0.228 0.251
48 11.202 0.356 0.245 1.980 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.224 0.229
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
67 11.173 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.179 0.341 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.234 0.224
70 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.340 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 35. Mean atomic displacement = 0.0236
* Maximum dynamic memory allocated = 473 MB
siesta: ==============================
Begin CG move = 96
==============================
outcoor: Atomic coordinates (fractional):
0.48865001 0.44012458 0.37688138 2 1 O
0.48622292 0.91645538 0.37770316 2 2 O
0.98492934 0.15980650 0.38050356 2 3 O
0.99486878 0.65348253 0.37788712 2 4 O
0.65466546 0.16018863 0.38088129 2 5 O
0.64003639 0.65310879 0.37745348 2 6 O
0.81626169 0.43925332 0.37809771 2 7 O
0.81780657 0.90068561 0.38088827 2 8 O
0.14394197 0.44020248 0.37690498 2 9 O
0.15092551 0.91714343 0.37793849 2 10 O
0.32070318 0.18205647 0.37791827 2 11 O
0.31738058 0.66103013 0.37859016 2 12 O
0.63905533 0.32027407 0.37499553 3 13 Zn
0.65063841 0.83895049 0.36691295 3 14 Zn
0.99423624 0.31906686 0.37610898 3 15 Zn
0.98535046 0.83830085 0.36733018 3 16 Zn
0.31676815 0.34536823 0.36759018 3 17 Zn
0.31732238 0.84608044 0.36736165 3 18 Zn
0.48239521 0.08659240 0.36953109 3 19 Zn
0.68237603 0.51200490 0.34689161 3 20 Zn
0.15990251 0.08702224 0.36962813 3 21 Zn
-0.04779006 0.51192699 0.34725681 3 22 Zn
0.81839320 0.06987715 0.37170621 3 23 Zn
0.81680232 0.60634531 0.39440063 3 24 Zn
0.64719274 0.34999043 0.32659709 2 25 O
0.65331131 0.83885126 0.32345201 2 26 O
0.98476538 0.35070988 0.32683579 2 27 O
0.98213469 0.83881968 0.32369778 2 28 O
0.31734549 0.33995330 0.32423111 2 29 O
0.31774036 0.83391813 0.32342022 2 30 O
0.48464332 0.09017494 0.32351852 2 31 O
0.49141110 0.59032980 0.32900107 2 32 O
0.15121543 0.09058679 0.32371563 2 33 O
0.14379171 0.58988270 0.32930944 2 34 O
0.81733406 0.09542121 0.32462603 2 35 O
0.81730471 0.57878748 0.31866708 2 36 O
0.81651437 0.39311434 0.30625537 3 37 Zn
0.81807209 0.93000692 0.30974460 3 38 Zn
0.15449542 0.41900675 0.30909637 3 39 Zn
0.15084635 0.92339522 0.31034600 3 40 Zn
0.47615030 0.42014953 0.30922725 3 41 Zn
0.48422318 0.92250875 0.31025643 3 42 Zn
0.65036414 0.17097463 0.31044957 3 43 Zn
0.64793027 0.68225160 0.30703543 3 44 Zn
0.31827451 0.17033343 0.30945151 3 45 Zn
0.31692628 0.67257088 0.30917161 3 46 Zn
0.98510097 0.17065673 0.31090870 3 47 Zn
0.98522480 0.68258021 0.30718037 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
0.16276302 0.59449258 0.37005162 1 133 Al
0.47224590 0.59437633 0.36976752 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 97
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.9994 D
Electric field for dipole correction = -0.000000 0.000000 0.001658 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.4588 -118091.4608 -118091.4608 0.0406 -4.0679
Dipole moment in unit cell = 0.0000 -0.0000 -7.4803 D
Electric field for dipole correction = -0.000000 0.000000 0.002068 Ry/Bohr/e
siesta: 2 -118091.4961 -118091.4055 -118091.4056 0.0259 -3.9609
Dipole moment in unit cell = 0.0000 -0.0000 -6.8466 D
Electric field for dipole correction = -0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 3 -118091.4490 -118091.4379 -118091.4394 0.0168 -4.0071
Dipole moment in unit cell = 0.0000 -0.0000 -6.7392 D
Electric field for dipole correction = -0.000000 0.000000 0.001863 Ry/Bohr/e
siesta: 4 -118091.4472 -118091.4335 -118091.4337 0.0096 -4.0233
Dipole moment in unit cell = 0.0000 -0.0000 -6.2499 D
Electric field for dipole correction = -0.000000 0.000000 0.001727 Ry/Bohr/e
siesta: 5 -118091.4444 -118091.4335 -118091.4336 0.0037 -4.0756
Dipole moment in unit cell = 0.0000 -0.0000 -6.3007 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 6 -118091.4418 -118091.4342 -118091.4342 0.0026 -4.0603
Dipole moment in unit cell = 0.0000 -0.0000 -6.3366 D
Electric field for dipole correction = -0.000000 0.000000 0.001751 Ry/Bohr/e
siesta: 7 -118091.4411 -118091.4344 -118091.4344 0.0021 -4.0512
Dipole moment in unit cell = 0.0000 -0.0000 -6.3015 D
Electric field for dipole correction = -0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 8 -118091.4412 -118091.4374 -118091.4374 0.0010 -4.0539
Dipole moment in unit cell = 0.0000 -0.0000 -6.2987 D
Electric field for dipole correction = -0.000000 0.000000 0.001741 Ry/Bohr/e
siesta: 9 -118091.4413 -118091.4375 -118091.4375 0.0010 -4.0542
Dipole moment in unit cell = 0.0000 -0.0000 -6.3108 D
Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: 10 -118091.4411 -118091.4391 -118091.4392 0.0004 -4.0545
Dipole moment in unit cell = 0.0000 -0.0000 -6.3106 D
Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: E_KS(eV) = -118091.4393
siesta: Atomic forces (eV/Ang):
1 0.025539 0.108031 -0.129455
2 -0.105915 0.001947 0.051763
3 -0.161020 -0.750329 0.090201
4 -0.102044 0.140528 -0.082359
5 0.056189 -0.193113 0.076397
6 0.100889 0.174461 -0.076935
7 0.084995 0.004182 -0.134692
8 0.000024 0.038453 0.146292
9 0.001798 0.019844 -0.081168
10 -0.260110 -0.001140 0.040065
11 0.004791 -0.053896 0.051270
12 0.106678 0.375480 0.039106
13 0.169936 0.262217 0.190929
14 -0.154319 -0.271561 -0.060537
15 -0.038752 0.949037 0.035933
16 0.268262 -0.072918 -0.068470
17 0.043027 -0.002961 0.048879
18 0.225902 0.031373 -0.008334
19 -0.041051 0.039969 0.003206
20 -0.042969 0.078615 0.276549
21 0.051472 -0.002146 -0.003923
22 0.149233 0.033282 0.144688
23 0.085226 0.209526 0.044220
24 0.084595 -0.063218 -0.204115
25 0.000655 -0.131774 -0.131946
26 0.080451 -0.060425 -0.018931
27 0.070983 -0.196352 -0.145520
28 -0.040109 -0.015496 -0.005323
29 -0.245818 0.066524 -0.144605
30 -0.039866 -0.083482 -0.023039
31 0.029886 -0.036201 0.018633
32 -0.163052 0.014361 -0.053129
33 0.057724 -0.019975 -0.008356
34 0.105223 0.043520 -0.100182
35 -0.000455 -0.143894 0.048765
36 0.004184 -0.005902 -0.052571
37 0.102079 -0.023352 0.028060
38 -0.051949 -0.005036 -0.000661
39 -0.036913 0.122832 0.166510
40 0.101986 -0.057371 0.057371
41 0.045128 0.120828 -0.028400
42 -0.056910 0.076265 0.038175
43 -0.116922 0.021396 0.002966
44 0.183168 -0.003835 0.058188
45 -0.086220 0.071846 0.028648
46 0.025971 -0.151176 0.096404
47 0.097255 0.131522 0.012288
48 -0.017019 -0.053857 0.076789
49 -0.001023 -0.012661 -0.636399
50 0.002919 -0.067660 0.364251
51 -0.050035 0.294707 0.657390
52 -0.031659 -0.127864 0.436554
53 0.034026 0.298689 0.680380
54 0.030509 -0.139977 0.398375
55 0.068713 0.371608 0.863646
56 -0.108847 -0.161856 0.389639
57 -0.072334 0.366927 0.853260
58 0.100748 -0.178413 0.338451
59 0.002345 0.261144 0.494288
60 -0.004416 -0.332583 1.168448
61 0.001110 0.049823 0.071815
62 -0.009070 0.040718 -0.043622
63 -0.044408 0.009159 0.146150
64 -0.012580 0.001789 -0.313375
65 0.053104 0.011670 0.156414
66 0.025638 0.013506 -0.299811
67 0.005500 -0.393643 -0.243777
68 -0.004032 0.365012 -0.057206
69 0.102360 -0.387250 -0.386572
70 0.057937 0.374795 -0.166526
71 -0.113479 -0.361334 -0.392360
72 -0.048941 0.379358 -0.168228
73 -0.000642 0.013651 -0.057383
74 -0.000863 -0.013336 0.201896
75 0.014135 0.015413 -0.070444
76 0.013206 0.004018 0.143401
77 -0.008793 0.014457 -0.079043
78 -0.007866 0.000291 0.138297
79 -0.001252 0.092934 0.100153
80 0.000468 -0.088210 0.045282
81 -0.000917 0.096486 0.108777
82 -0.013345 -0.083687 0.050147
83 0.002709 0.093685 0.115885
84 0.014650 -0.085203 0.058112
85 0.007226 -0.038655 0.096478
86 0.018500 0.115312 -0.006111
87 -0.003326 -0.030646 0.112276
88 -0.002630 0.106887 0.007258
89 -0.006049 -0.040008 0.100147
90 -0.018773 0.113838 -0.000494
91 0.007982 -0.053948 -0.175339
92 0.002020 0.023525 -0.103322
93 0.000886 -0.068578 -0.192954
94 0.001347 0.017441 -0.113629
95 -0.009688 -0.055139 -0.181875
96 -0.003907 0.027363 -0.100921
97 0.000512 0.040586 0.150128
98 0.000896 0.003109 0.188070
99 -0.002238 0.042547 0.153505
100 -0.003445 0.002642 0.194438
101 0.002293 0.041348 0.153572
102 0.004183 0.002201 0.194748
103 0.002037 -0.006131 0.051896
104 0.002029 -0.031648 0.013151
105 0.000750 -0.007707 0.043660
106 0.000270 -0.031818 0.010047
107 -0.002441 -0.006473 0.044890
108 -0.001101 -0.031173 0.013259
109 -0.001252 -0.170733 -0.160163
110 -0.002571 -0.164874 -0.189166
111 0.001068 -0.169861 -0.160184
112 0.002573 -0.164218 -0.188949
113 -0.000891 -0.169089 -0.162315
114 -0.000937 -0.163143 -0.192961
115 0.001985 0.046390 -0.210304
116 -0.000110 0.091030 -0.204452
117 -0.002781 0.046144 -0.209210
118 -0.001638 0.089132 -0.205428
119 0.000481 0.044632 -0.209433
120 -0.000125 0.088672 -0.202449
121 0.000296 0.073838 -0.344462
122 0.000602 0.059111 -0.335979
123 -0.000003 0.075556 -0.338424
124 0.000268 0.059539 -0.332276
125 -0.000419 0.073304 -0.352336
126 -0.000624 0.057718 -0.347336
127 -0.000010 -0.028875 -0.205468
128 0.000197 -0.031393 -0.207043
129 0.000031 -0.029456 -0.210365
130 -0.000034 -0.031804 -0.209252
131 -0.000006 -0.027746 -0.197161
132 -0.000231 -0.029783 -0.195443
133 -0.323919 -0.356341 -0.239019
134 0.162168 -0.296070 -0.156290
----------------------------------------
Tot 0.428866 0.579340 0.062919
----------------------------------------
Max 1.168448
Res 0.181278 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.949037 constrained
Stress-tensor-Voigt (kbar): -20.67 -17.36 -6.99 0.02 -0.04 0.13
(Free)E + p*V (eV/cell) -118041.7985
Target enthalpy (eV/cell) -118091.4393
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 2.089 0.475 0.034 0.179 0.267 0.111 0.122 0.068 0.165
0.161 0.125 0.102 0.131 0.149
134 2.090 0.477 0.034 0.180 0.266 0.110 0.122 0.068 0.166
0.162 0.125 0.102 0.130 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.783 -0.007 1.708 1.845 1.678 -0.085 -0.105 -0.083
0.003 0.004 0.003 0.006 0.009
2 6.799 1.841 -0.030 1.682 1.909 1.672 -0.086 -0.146 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.797 1.840 -0.030 1.607 1.924 1.722 -0.060 -0.145 -0.091
0.006 0.006 0.003 0.006 0.007
4 6.752 1.803 -0.018 1.758 1.754 1.698 -0.097 -0.088 -0.083
0.007 0.006 0.005 0.003 0.005
5 6.797 1.842 -0.031 1.613 1.922 1.720 -0.063 -0.146 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.753 1.804 -0.018 1.759 1.752 1.700 -0.097 -0.088 -0.083
0.007 0.006 0.005 0.003 0.005
7 6.768 1.897 -0.055 1.732 1.743 1.733 -0.106 -0.104 -0.105
0.007 0.006 0.006 0.006 0.008
8 6.804 1.860 -0.039 1.683 1.896 1.680 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.759 1.783 -0.008 1.708 1.846 1.679 -0.086 -0.105 -0.084
0.003 0.004 0.003 0.006 0.009
10 6.798 1.841 -0.030 1.682 1.909 1.672 -0.086 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.840 -0.031 1.639 1.931 1.698 -0.073 -0.149 -0.087
0.006 0.006 0.003 0.006 0.007
12 6.817 1.771 -0.008 1.765 1.797 1.724 -0.096 -0.077 -0.082
0.007 0.006 0.004 0.003 0.004
25 6.796 1.886 -0.054 1.739 1.763 1.743 -0.109 -0.111 -0.097
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.043 1.721 1.770 1.770 -0.092 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.797 1.887 -0.054 1.740 1.765 1.740 -0.109 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.805 1.859 -0.042 1.719 1.769 1.770 -0.091 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.811 1.859 -0.042 1.756 1.767 1.740 -0.103 -0.108 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.801 1.856 -0.039 1.715 1.776 1.764 -0.092 -0.109 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.753 1.832 -0.028 1.785 1.692 1.732 -0.102 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.748 1.831 -0.027 1.784 1.689 1.730 -0.101 -0.083 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.786 1.863 -0.041 1.718 1.777 1.727 -0.093 -0.109 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.820 1.891 -0.062 1.799 1.784 1.715 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.842 1.858 -0.048 1.784 1.748 1.783 -0.110 -0.098 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.043 1.772 1.738 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.819 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.762 1.762 1.759 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.807 1.857 -0.041 1.774 1.730 1.761 -0.104 -0.102 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.210 0.423 0.228 1.973 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.241 0.211 0.201
14 11.177 0.340 0.244 1.968 1.981 1.974 1.976 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.249
15 11.208 0.427 0.228 1.973 1.980 1.970 1.991 1.960 0.010
0.006 0.006 0.002 0.007 0.240 0.209 0.200
16 11.178 0.345 0.241 1.968 1.982 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.234 0.248
17 11.150 0.336 0.239 1.973 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.231 0.225 0.211
18 11.159 0.323 0.260 1.962 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.196 0.233 0.250
19 11.184 0.358 0.225 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.144 0.057 0.430 1.978 1.978 1.980 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
21 11.182 0.359 0.224 1.972 1.983 1.973 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.228 0.229
22 11.140 0.062 0.424 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.251 0.242 0.245
23 11.171 0.365 0.220 1.973 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.222 0.226
24 11.113 0.445 0.187 1.980 1.985 1.979 1.977 1.975 0.009
0.003 0.002 0.006 0.010 0.202 0.129 0.223
37 11.213 0.295 0.298 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.230 0.246 0.242
38 11.202 0.385 0.212 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.228
39 11.212 0.385 0.223 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.229 0.244
40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.225 0.227
41 11.207 0.376 0.228 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.200 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.225 0.228
43 11.225 0.406 0.211 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.228 0.251
44 11.201 0.355 0.245 1.980 1.976 1.971 1.980 1.975 0.006
0.006 0.007 0.006 0.005 0.240 0.236 0.214
45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.222 0.239
46 11.223 0.432 0.198 1.981 1.978 1.970 1.976 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.226 0.214
47 11.226 0.408 0.210 1.974 1.981 1.977 1.978 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.228 0.250
48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.214
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.224 0.229
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.175 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.175 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
71 11.177 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 474 MB
siesta: ==============================
Begin CG move = 97
==============================
outcoor: Atomic coordinates (fractional):
0.48813646 0.43994372 0.37695431 2 1 O
0.48608586 0.91661490 0.37770405 2 2 O
0.98453051 0.15968732 0.38048341 2 3 O
0.99455520 0.65352549 0.37809481 2 4 O
0.65477717 0.16030304 0.38083547 2 5 O
0.64007679 0.65381566 0.37764036 2 6 O
0.81615193 0.43965982 0.37799605 2 7 O
0.81754799 0.90068867 0.38090316 2 8 O
0.14420405 0.43983426 0.37700728 2 9 O
0.15103200 0.91728439 0.37796087 2 10 O
0.32061824 0.18225877 0.37792775 2 11 O
0.31739009 0.66145724 0.37861028 2 12 O
0.63862144 0.32037848 0.37476296 3 13 Zn
0.65023667 0.83846776 0.36690680 3 14 Zn
0.99393575 0.31987045 0.37584852 3 15 Zn
0.98597353 0.83859619 0.36731918 3 16 Zn
0.31671642 0.34542540 0.36766621 3 17 Zn
0.31770117 0.84590882 0.36730130 3 18 Zn
0.48229795 0.08666321 0.36958300 3 19 Zn
0.68274624 0.51239624 0.34703425 3 20 Zn
0.15971190 0.08711122 0.36962501 3 21 Zn
-0.04779128 0.51239831 0.34740377 3 22 Zn
0.81844738 0.06999231 0.37172155 3 23 Zn
0.81676087 0.60641504 0.39448178 3 24 Zn
0.64728030 0.35003754 0.32666755 2 25 O
0.65336408 0.83873550 0.32339304 2 26 O
0.98492651 0.35090344 0.32684762 2 27 O
0.98222954 0.83863391 0.32367737 2 28 O
0.31703608 0.34021711 0.32428388 2 29 O
0.31757011 0.83372963 0.32339539 2 30 O
0.48450059 0.09001020 0.32349637 2 31 O
0.49174163 0.59013593 0.32915891 2 32 O
0.15140454 0.09070585 0.32371554 2 33 O
0.14349629 0.59006509 0.32951255 2 34 O
0.81743980 0.09513613 0.32464619 2 35 O
0.81700054 0.57904040 0.31865744 2 36 O
0.81677071 0.39327746 0.30635684 3 37 Zn
0.81792985 0.92988704 0.30969875 3 38 Zn
0.15461018 0.41880562 0.30918165 3 39 Zn
0.15101017 0.92328181 0.31029774 3 40 Zn
0.47633880 0.42032375 0.30925695 3 41 Zn
0.48408010 0.92270000 0.31022377 3 42 Zn
0.65012170 0.17102654 0.31044890 3 43 Zn
0.64770874 0.68226267 0.30702048 3 44 Zn
0.31811900 0.17040041 0.30946019 3 45 Zn
0.31699132 0.67218871 0.30938700 3 46 Zn
0.98540972 0.17102860 0.31090277 3 47 Zn
0.98500596 0.68253865 0.30716584 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
0.16233926 0.59386987 0.37016872 1 133 Al
0.47240136 0.59391640 0.36995087 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 98
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3626 D
Electric field for dipole correction = -0.000000 0.000000 0.001759 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.4520 -118091.4340 -118091.4340 0.0155 -4.0533
Dipole moment in unit cell = 0.0000 -0.0000 -6.1844 D
Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e
siesta: 2 -118091.4569 -118091.4507 -118091.4508 0.0055 -4.0599
Dipole moment in unit cell = 0.0000 -0.0000 -6.2579 D
Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e
siesta: 3 -118091.4526 -118091.4449 -118091.4449 0.0058 -4.0570
Dipole moment in unit cell = 0.0000 -0.0000 -6.3574 D
Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e
siesta: 4 -118091.4511 -118091.4490 -118091.4490 0.0013 -4.0456
Dipole moment in unit cell = 0.0000 -0.0000 -6.3503 D
Electric field for dipole correction = -0.000000 0.000000 0.001755 Ry/Bohr/e
siesta: 5 -118091.4512 -118091.4493 -118091.4493 0.0011 -4.0462
Dipole moment in unit cell = 0.0000 -0.0000 -6.3055 D
Electric field for dipole correction = -0.000000 0.000000 0.001743 Ry/Bohr/e
siesta: 6 -118091.4514 -118091.4508 -118091.4508 0.0007 -4.0541
Dipole moment in unit cell = 0.0000 -0.0000 -6.3097 D
Electric field for dipole correction = -0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: 7 -118091.4514 -118091.4509 -118091.4509 0.0006 -4.0540
Dipole moment in unit cell = 0.0000 -0.0000 -6.3289 D
Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e
siesta: 8 -118091.4512 -118091.4509 -118091.4509 0.0003 -4.0520
Dipole moment in unit cell = 0.0000 -0.0000 -6.3236 D
Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e
siesta: E_KS(eV) = -118091.4512
siesta: Atomic forces (eV/Ang):
1 0.071070 0.103127 -0.091115
2 -0.068791 0.006856 0.051356
3 -0.081914 -0.474421 0.069006
4 -0.017706 0.115148 -0.124278
5 0.024094 -0.149856 0.073460
6 0.037400 0.060935 -0.082831
7 0.078248 -0.028253 -0.102174
8 0.049940 -0.006352 0.089454
9 -0.015203 0.055606 -0.055270
10 -0.166790 -0.005368 0.031071
11 0.000705 -0.098796 0.050402
12 0.042262 0.240444 0.002441
13 0.189197 0.163366 0.128676
14 -0.065606 -0.146696 -0.050005
15 -0.042881 0.490416 0.190779
16 0.084055 -0.098621 -0.044173
17 0.034556 -0.026789 0.007379
18 0.102523 0.070915 0.012243
19 -0.030403 0.038615 -0.005466
20 -0.092923 0.099235 0.159926
21 0.059215 0.002540 0.008466
22 0.111694 0.067883 0.023004
23 0.054884 0.134975 0.023465
24 0.074070 -0.032366 -0.177448
25 0.000294 -0.126285 -0.132948
26 0.042048 -0.039598 0.004791
27 0.060370 -0.189613 -0.101688
28 -0.039088 0.016998 0.001825
29 -0.149855 0.044872 -0.150289
30 -0.004566 -0.064596 -0.019043
31 0.027453 0.004038 0.027394
32 -0.163808 0.015094 -0.045807
33 0.026976 -0.048165 -0.010065
34 0.098248 0.012901 -0.116361
35 0.000031 -0.080187 0.003049
36 0.042678 -0.051136 -0.017739
37 0.047465 -0.017290 -0.019263
38 -0.014815 0.019541 0.038146
39 -0.041977 0.177239 0.084376
40 0.057864 -0.041020 0.051921
41 0.011824 0.082748 -0.036129
42 -0.030783 0.015886 0.033857
43 -0.049224 -0.014178 0.017599
44 0.174540 -0.016103 0.053668
45 -0.038822 0.080160 0.024869
46 0.014175 -0.119289 -0.021118
47 0.018011 0.023520 0.023379
48 0.003750 -0.056070 0.077040
49 -0.002665 -0.024580 -0.567742
50 0.003731 -0.069627 0.345236
51 -0.051117 0.293529 0.690989
52 -0.031707 -0.123422 0.426707
53 0.034414 0.296150 0.702547
54 0.029484 -0.137055 0.389969
55 0.065877 0.372256 0.866545
56 -0.111024 -0.164019 0.381802
57 -0.069196 0.369431 0.856514
58 0.100028 -0.181221 0.335873
59 0.002424 0.263092 0.498181
60 -0.003403 -0.337492 1.212047
61 0.001101 0.050351 0.074888
62 -0.010398 0.037656 -0.043214
63 -0.044218 0.009505 0.144626
64 -0.020976 0.008597 -0.312353
65 0.052881 0.012201 0.154419
66 0.034483 0.015591 -0.294283
67 0.002665 -0.391161 -0.244063
68 -0.002670 0.352485 -0.051485
69 0.100839 -0.382664 -0.386042
70 0.057442 0.374046 -0.166800
71 -0.107555 -0.359424 -0.389877
72 -0.049625 0.377763 -0.168047
73 -0.000472 0.013519 -0.056297
74 -0.000881 -0.012707 0.201547
75 0.014083 0.015421 -0.069784
76 0.014439 0.003076 0.141302
77 -0.008926 0.014232 -0.077838
78 -0.009264 0.000065 0.135833
79 -0.000768 0.092217 0.100374
80 0.000285 -0.086545 0.044419
81 -0.001046 0.095699 0.107942
82 -0.013345 -0.083231 0.051263
83 0.002429 0.093180 0.115968
84 0.014864 -0.084673 0.058528
85 0.007269 -0.037811 0.096102
86 0.019139 0.114313 -0.006160
87 -0.003204 -0.030218 0.111960
88 -0.002697 0.106217 0.009588
89 -0.006203 -0.039573 0.099891
90 -0.019346 0.113137 -0.000290
91 0.007762 -0.053013 -0.174790
92 0.002575 0.022946 -0.103756
93 0.001183 -0.068295 -0.192601
94 0.001135 0.017072 -0.113984
95 -0.009776 -0.054171 -0.181895
96 -0.004261 0.026803 -0.101094
97 0.000468 0.040462 0.150398
98 0.000895 0.003296 0.187711
99 -0.002290 0.042353 0.153747
100 -0.003583 0.002914 0.194329
101 0.002323 0.041234 0.153859
102 0.004297 0.002397 0.194600
103 0.001996 -0.006288 0.051901
104 0.002065 -0.031535 0.013486
105 0.000803 -0.007964 0.043554
106 0.000327 -0.031640 0.010141
107 -0.002450 -0.006697 0.044720
108 -0.001205 -0.031035 0.013447
109 -0.001277 -0.170755 -0.160331
110 -0.002657 -0.164822 -0.189002
111 0.001075 -0.169850 -0.160387
112 0.002669 -0.164192 -0.188778
113 -0.000872 -0.169038 -0.162533
114 -0.000945 -0.163078 -0.192933
115 0.002045 0.046564 -0.210293
116 -0.000059 0.090801 -0.204590
117 -0.002828 0.046325 -0.209260
118 -0.001707 0.088912 -0.205521
119 0.000468 0.044838 -0.209459
120 -0.000106 0.088412 -0.202446
121 0.000313 0.073820 -0.344049
122 0.000603 0.059238 -0.335646
123 -0.000002 0.075554 -0.338013
124 0.000267 0.059693 -0.331926
125 -0.000430 0.073295 -0.351955
126 -0.000658 0.057847 -0.346996
127 -0.000011 -0.028944 -0.205904
128 0.000199 -0.031445 -0.207490
129 0.000031 -0.029521 -0.210801
130 -0.000036 -0.031854 -0.209698
131 -0.000005 -0.027814 -0.197598
132 -0.000232 -0.029834 -0.195887
133 -0.155660 -0.160329 -0.178606
134 0.110735 -0.148518 -0.148638
----------------------------------------
Tot 0.464837 0.384456 -0.074348
----------------------------------------
Max 1.212047
Res 0.167182 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.490416 constrained
Stress-tensor-Voigt (kbar): -20.60 -17.33 -6.95 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -118041.9516
Target enthalpy (eV/cell) -118091.4512
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 2.093 0.478 0.033 0.179 0.267 0.111 0.121 0.068 0.167
0.162 0.126 0.102 0.130 0.149
134 2.092 0.478 0.033 0.179 0.267 0.111 0.122 0.068 0.166
0.162 0.126 0.102 0.129 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.783 -0.008 1.711 1.846 1.678 -0.086 -0.104 -0.083
0.003 0.004 0.003 0.006 0.009
2 6.799 1.841 -0.030 1.682 1.908 1.674 -0.086 -0.146 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.795 1.841 -0.030 1.607 1.924 1.720 -0.061 -0.145 -0.090
0.006 0.006 0.003 0.006 0.007
4 6.751 1.804 -0.018 1.757 1.753 1.696 -0.097 -0.088 -0.082
0.007 0.006 0.005 0.003 0.005
5 6.797 1.842 -0.031 1.613 1.922 1.720 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.752 1.804 -0.018 1.757 1.752 1.699 -0.097 -0.088 -0.083
0.007 0.006 0.005 0.003 0.005
7 6.769 1.897 -0.055 1.734 1.743 1.732 -0.107 -0.104 -0.106
0.007 0.006 0.006 0.006 0.008
8 6.803 1.860 -0.039 1.682 1.896 1.680 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.762 1.784 -0.008 1.711 1.847 1.679 -0.086 -0.105 -0.084
0.003 0.004 0.003 0.006 0.009
10 6.798 1.841 -0.030 1.682 1.908 1.673 -0.086 -0.146 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.796 1.840 -0.030 1.639 1.931 1.698 -0.073 -0.149 -0.087
0.006 0.006 0.003 0.006 0.007
12 6.812 1.770 -0.007 1.763 1.797 1.719 -0.096 -0.077 -0.080
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.740 1.762 1.744 -0.109 -0.111 -0.097
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.043 1.721 1.770 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.798 1.886 -0.055 1.741 1.765 1.741 -0.110 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.805 1.860 -0.042 1.719 1.768 1.771 -0.091 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.810 1.859 -0.042 1.757 1.767 1.739 -0.103 -0.108 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.802 1.856 -0.039 1.714 1.777 1.765 -0.092 -0.109 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.753 1.832 -0.028 1.786 1.691 1.732 -0.102 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.728 1.781 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.748 1.831 -0.027 1.785 1.689 1.728 -0.101 -0.083 -0.103
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.717 1.776 1.727 -0.093 -0.109 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.799 1.783 1.716 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.841 1.858 -0.048 1.784 1.747 1.782 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.771 1.738 1.774 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.819 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.762 1.762 1.759 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.008 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.754 1.761 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.805 1.857 -0.041 1.773 1.729 1.760 -0.103 -0.102 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.211 0.422 0.229 1.973 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.241 0.211 0.201
14 11.177 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.249
15 11.210 0.427 0.228 1.973 1.980 1.971 1.991 1.961 0.010
0.006 0.006 0.002 0.007 0.241 0.209 0.200
16 11.179 0.347 0.240 1.967 1.982 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.234 0.249
17 11.148 0.332 0.241 1.973 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.231 0.226 0.211
18 11.159 0.322 0.260 1.962 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.196 0.233 0.249
19 11.184 0.358 0.225 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.144 0.057 0.431 1.978 1.978 1.980 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
21 11.183 0.360 0.223 1.972 1.983 1.973 1.983 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.228 0.229
22 11.141 0.060 0.427 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.251 0.242 0.245
23 11.171 0.364 0.220 1.972 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.223 0.226
24 11.112 0.444 0.188 1.980 1.985 1.979 1.977 1.975 0.009
0.003 0.002 0.006 0.010 0.202 0.129 0.223
37 11.212 0.295 0.297 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.006 0.006 0.005 0.230 0.246 0.242
38 11.202 0.385 0.212 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.006 0.237 0.226 0.228
39 11.212 0.385 0.224 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.230 0.244
40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.225 0.227
41 11.208 0.379 0.226 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.199 0.383 0.211 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
43 11.227 0.409 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.228 0.251
44 11.201 0.354 0.246 1.980 1.976 1.971 1.980 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.236 0.213
45 11.201 0.389 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.239
46 11.224 0.434 0.197 1.981 1.978 1.971 1.976 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.225 0.214
47 11.227 0.410 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.228 0.251
48 11.202 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.147 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.224 0.229
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
67 11.172 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.233
69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.234 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0164
* Maximum dynamic memory allocated = 476 MB
siesta: ==============================
Begin CG move = 98
==============================
outcoor: Atomic coordinates (fractional):
0.48938655 0.44075370 0.37672902 2 1 O
0.48591472 0.91638772 0.37776223 2 2 O
0.98471271 0.15751935 0.38059656 2 3 O
0.99496707 0.65402869 0.37761024 2 4 O
0.65473275 0.15936914 0.38099584 2 5 O
0.64022572 0.65296120 0.37723802 2 6 O
0.81678181 0.43885315 0.37804393 2 7 O
0.81825885 0.90065202 0.38098266 2 8 O
0.14368726 0.44071446 0.37677550 2 9 O
0.14989820 0.91702674 0.37796029 2 10 O
0.32076144 0.18143523 0.37797075 2 11 O
0.31761758 0.66195526 0.37858016 2 12 O
0.64042047 0.32102121 0.37529340 3 13 Zn
0.65051745 0.83852784 0.36685881 3 14 Zn
0.99418137 0.32099688 0.37649675 3 15 Zn
0.98543627 0.83762112 0.36728591 3 16 Zn
0.31699992 0.34519830 0.36755023 3 17 Zn
0.31767032 0.84654321 0.36741439 3 18 Zn
0.48228241 0.08673956 0.36949161 3 19 Zn
0.68160529 0.51224945 0.34698630 3 20 Zn
0.16036476 0.08697811 0.36963996 3 21 Zn
-0.04714685 0.51196434 0.34718974 3 22 Zn
0.81867431 0.07047600 0.37172367 3 23 Zn
0.81725480 0.60613959 0.39414276 3 24 Zn
0.64713854 0.34933131 0.32639772 2 25 O
0.65351948 0.83872789 0.32349521 2 26 O
0.98500978 0.34964184 0.32671014 2 27 O
0.98184933 0.83902291 0.32371292 2 28 O
0.31668102 0.34000845 0.32402290 2 29 O
0.31782276 0.83371667 0.32341395 2 30 O
0.48489231 0.09030019 0.32356446 2 31 O
0.49025796 0.59052871 0.32884714 2 32 O
0.15124990 0.09027089 0.32370401 2 33 O
0.14454534 0.58983056 0.32904467 2 34 O
0.81726676 0.09520372 0.32461670 2 35 O
0.81774430 0.57837134 0.31865263 2 36 O
0.81662379 0.39292410 0.30616824 3 37 Zn
0.81807766 0.93018077 0.30981816 3 38 Zn
0.15418073 0.42001798 0.30913993 3 39 Zn
0.15107462 0.92326327 0.31043710 3 40 Zn
0.47609801 0.42045053 0.30916634 3 41 Zn
0.48413743 0.92246582 0.31031660 3 42 Zn
0.65023573 0.17087087 0.31047043 3 43 Zn
0.64907558 0.68216432 0.30710730 3 44 Zn
0.31815046 0.17068997 0.30947484 3 45 Zn
0.31696630 0.67222057 0.30900963 3 46 Zn
0.98500752 0.17053656 0.31093963 3 47 Zn
0.98538603 0.68232743 0.30727910 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
0.16213814 0.59409136 0.36976947 1 133 Al
0.47278361 0.59393007 0.36947788 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 99
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.8190 D
Electric field for dipole correction = -0.000000 0.000000 0.001608 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5070 -118091.5185 -118091.5185 0.0513 -4.0687
Dipole moment in unit cell = 0.0000 -0.0000 -7.6370 D
Electric field for dipole correction = -0.000000 0.000000 0.002111 Ry/Bohr/e
siesta: 2 -118091.5456 -118091.4498 -118091.4498 0.0288 -3.9614
Dipole moment in unit cell = 0.0000 -0.0000 -6.6192 D
Electric field for dipole correction = -0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 3 -118091.4912 -118091.4975 -118091.4986 0.0276 -4.0188
Dipole moment in unit cell = 0.0000 -0.0000 -6.5923 D
Electric field for dipole correction = -0.000000 0.000000 0.001822 Ry/Bohr/e
siesta: 4 -118091.4911 -118091.4935 -118091.4936 0.0215 -4.0250
Dipole moment in unit cell = 0.0000 -0.0000 -6.1416 D
Electric field for dipole correction = -0.000000 0.000000 0.001698 Ry/Bohr/e
siesta: 5 -118091.4929 -118091.4877 -118091.4878 0.0064 -4.0705
Dipole moment in unit cell = 0.0000 -0.0000 -6.1614 D
Electric field for dipole correction = -0.000000 0.000000 0.001703 Ry/Bohr/e
siesta: 6 -118091.4911 -118091.4866 -118091.4866 0.0030 -4.0578
Dipole moment in unit cell = 0.0000 -0.0000 -6.1975 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 7 -118091.4903 -118091.4857 -118091.4857 0.0022 -4.0474
Dipole moment in unit cell = 0.0000 -0.0000 -6.1905 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: 8 -118091.4902 -118091.4873 -118091.4873 0.0008 -4.0513
Dipole moment in unit cell = 0.0000 -0.0000 -6.1944 D
Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e
siesta: 9 -118091.4902 -118091.4874 -118091.4874 0.0007 -4.0502
Dipole moment in unit cell = 0.0000 -0.0000 -6.2008 D
Electric field for dipole correction = -0.000000 0.000000 0.001714 Ry/Bohr/e
siesta: 10 -118091.4900 -118091.4885 -118091.4885 0.0003 -4.0507
Dipole moment in unit cell = 0.0000 -0.0000 -6.1998 D
Electric field for dipole correction = -0.000000 0.000000 0.001714 Ry/Bohr/e
siesta: E_KS(eV) = -118091.4886
siesta: Atomic forces (eV/Ang):
1 0.006418 -0.150066 -0.102771
2 0.057590 0.048167 0.045582
3 0.039165 0.334279 0.038865
4 -0.136128 0.013157 -0.057037
5 -0.043160 0.190235 0.050891
6 0.148544 0.144900 -0.072089
7 0.077422 0.034083 -0.084825
8 -0.144048 -0.005427 0.077886
9 0.074333 -0.102800 -0.048739
10 -0.030689 -0.021629 0.012872
11 0.010446 0.170421 0.050104
12 0.007355 0.048100 -0.108252
13 0.078458 -0.146509 0.283717
14 -0.067848 -0.091276 0.023164
15 -0.128347 -0.328195 -0.015495
16 0.175244 0.113468 -0.071149
17 0.054883 -0.074648 0.018052
18 -0.017765 -0.042787 -0.005340
19 0.032378 -0.037209 0.003529
20 0.162330 -0.036858 0.037926
21 -0.068577 -0.075658 -0.034172
22 -0.029674 -0.064555 0.021282
23 -0.022046 -0.077910 0.000357
24 0.040051 0.031248 -0.157781
25 -0.004570 0.005319 -0.021758
26 0.052417 -0.065752 -0.027463
27 0.035540 -0.066659 -0.066945
28 -0.008340 -0.100136 -0.035869
29 -0.161516 0.111238 -0.012459
30 -0.040217 -0.117533 -0.026403
31 -0.050892 -0.058491 0.018747
32 -0.078626 -0.019126 -0.047003
33 0.077769 0.021298 -0.002630
34 0.052877 0.033694 -0.025369
35 -0.011903 -0.106710 0.054366
36 -0.045152 -0.031654 0.021473
37 0.099820 -0.031352 0.067806
38 -0.053730 -0.040163 -0.054289
39 -0.047385 -0.009870 0.073678
40 0.067833 -0.066385 0.061394
41 0.043400 0.036748 -0.005835
42 -0.037619 0.091252 0.028641
43 -0.065817 0.039424 -0.025236
44 0.133948 0.017017 -0.021162
45 -0.067866 -0.037141 0.000595
46 0.051654 -0.019518 0.134421
47 0.131406 0.127580 0.009785
48 -0.034490 0.056013 -0.044890
49 -0.001385 0.004332 -0.687521
50 -0.002301 -0.070951 0.382047
51 -0.051325 0.307782 0.663447
52 -0.028980 -0.134054 0.449479
53 0.033083 0.306666 0.663690
54 0.032869 -0.141781 0.418545
55 0.066564 0.372752 0.859838
56 -0.105422 -0.167994 0.431758
57 -0.074994 0.367487 0.849007
58 0.100554 -0.182517 0.385096
59 0.007499 0.263343 0.498997
60 -0.003667 -0.339975 1.140051
61 0.003217 0.047476 0.076545
62 -0.004614 0.044258 -0.053994
63 -0.044603 0.009516 0.148170
64 -0.005093 0.002344 -0.320190
65 0.050612 0.007755 0.164676
66 0.016369 0.008009 -0.310988
67 -0.002140 -0.399564 -0.241228
68 -0.009386 0.380040 -0.056596
69 0.111864 -0.396179 -0.386178
70 0.058938 0.381616 -0.157250
71 -0.115085 -0.371426 -0.394439
72 -0.045470 0.387576 -0.165441
73 -0.001338 0.013998 -0.060863
74 -0.001616 -0.014076 0.203595
75 0.013929 0.015270 -0.072148
76 0.013012 0.004536 0.148025
77 -0.007967 0.014930 -0.082156
78 -0.006447 0.001394 0.139208
79 -0.000295 0.094570 0.100697
80 0.001773 -0.090844 0.045586
81 -0.001586 0.098205 0.108452
82 -0.013574 -0.085455 0.047561
83 0.002275 0.095799 0.117901
84 0.013518 -0.087412 0.057711
85 0.007166 -0.040280 0.098120
86 0.018760 0.117225 -0.006179
87 -0.003920 -0.032367 0.113059
88 -0.003934 0.108300 0.004888
89 -0.005371 -0.042232 0.101125
90 -0.017755 0.115641 -0.001766
91 0.007491 -0.054482 -0.175266
92 0.001020 0.024512 -0.101832
93 0.001824 -0.069143 -0.193944
94 0.002158 0.018412 -0.112281
95 -0.010111 -0.056519 -0.183198
96 -0.003719 0.028200 -0.100596
97 0.000655 0.041032 0.149680
98 0.001173 0.002706 0.188666
99 -0.002238 0.042956 0.152822
100 -0.003501 0.002153 0.194501
101 0.002111 0.041891 0.153286
102 0.003984 0.001734 0.195388
103 0.001830 -0.005969 0.052251
104 0.001857 -0.031899 0.012603
105 0.000793 -0.007412 0.044434
106 0.000229 -0.032047 0.009842
107 -0.002302 -0.006287 0.045164
108 -0.000924 -0.031460 0.012806
109 -0.001292 -0.170764 -0.159929
110 -0.002576 -0.164669 -0.189671
111 0.000944 -0.169936 -0.159835
112 0.002364 -0.164153 -0.189190
113 -0.000727 -0.169221 -0.161960
114 -0.000717 -0.163035 -0.193258
115 0.002024 0.045856 -0.210283
116 -0.000132 0.091447 -0.204257
117 -0.002619 0.045624 -0.209409
118 -0.001489 0.089666 -0.205454
119 0.000284 0.044102 -0.209547
120 -0.000249 0.089182 -0.202507
121 0.000310 0.074061 -0.344435
122 0.000594 0.058934 -0.335830
123 -0.000035 0.075735 -0.338449
124 0.000225 0.059375 -0.332186
125 -0.000362 0.073474 -0.352384
126 -0.000563 0.057574 -0.347220
127 -0.000010 -0.028848 -0.205543
128 0.000198 -0.031421 -0.207100
129 0.000027 -0.029443 -0.210442
130 -0.000044 -0.031840 -0.209314
131 -0.000003 -0.027733 -0.197241
132 -0.000223 -0.029819 -0.195501
133 0.175741 0.050952 -0.122274
134 -0.253068 0.080294 -0.050348
----------------------------------------
Tot 0.229539 0.279112 -0.018733
----------------------------------------
Max 1.140051
Res 0.165590 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.334279 constrained
Stress-tensor-Voigt (kbar): -20.73 -16.89 -7.01 -0.06 -0.07 0.12
(Free)E + p*V (eV/cell) -118042.2672
Target enthalpy (eV/cell) -118091.4886
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 2.096 0.479 0.033 0.178 0.267 0.111 0.121 0.068 0.168
0.162 0.125 0.103 0.131 0.149
134 2.095 0.477 0.034 0.180 0.267 0.110 0.121 0.069 0.168
0.162 0.126 0.103 0.130 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.784 -0.008 1.715 1.843 1.678 -0.088 -0.104 -0.084
0.003 0.004 0.003 0.006 0.009
2 6.798 1.841 -0.030 1.683 1.908 1.671 -0.087 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.790 1.842 -0.030 1.605 1.926 1.716 -0.063 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.754 1.805 -0.019 1.756 1.755 1.701 -0.097 -0.089 -0.084
0.007 0.006 0.005 0.003 0.005
5 6.794 1.843 -0.031 1.610 1.922 1.719 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.755 1.805 -0.019 1.758 1.752 1.702 -0.098 -0.088 -0.084
0.007 0.006 0.005 0.003 0.005
7 6.771 1.896 -0.055 1.732 1.749 1.733 -0.106 -0.105 -0.106
0.007 0.006 0.006 0.006 0.009
8 6.801 1.860 -0.038 1.681 1.895 1.680 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.764 1.784 -0.009 1.715 1.845 1.680 -0.088 -0.104 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.797 1.841 -0.030 1.682 1.907 1.672 -0.086 -0.146 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.797 1.841 -0.031 1.638 1.932 1.698 -0.073 -0.149 -0.086
0.006 0.006 0.003 0.006 0.007
12 6.801 1.768 -0.006 1.758 1.795 1.710 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.794 1.885 -0.053 1.735 1.764 1.742 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.043 1.720 1.770 1.772 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.795 1.886 -0.054 1.735 1.766 1.740 -0.109 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.805 1.859 -0.042 1.718 1.770 1.771 -0.091 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.812 1.859 -0.042 1.756 1.768 1.741 -0.103 -0.108 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.801 1.856 -0.039 1.716 1.777 1.763 -0.092 -0.109 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.798 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.754 1.831 -0.028 1.786 1.693 1.732 -0.102 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.752 1.831 -0.027 1.785 1.691 1.732 -0.101 -0.083 -0.104
0.006 0.004 0.007 0.005 0.006
35 6.787 1.863 -0.041 1.718 1.778 1.728 -0.093 -0.110 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.800 1.784 1.714 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.785 1.748 1.783 -0.110 -0.098 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.043 1.771 1.739 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102
0.007 0.008 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.740 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.744 1.756 1.762 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.808 1.857 -0.042 1.775 1.730 1.762 -0.104 -0.102 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.214 0.429 0.226 1.973 1.979 1.972 1.990 1.963 0.010
0.006 0.006 0.002 0.007 0.242 0.209 0.200
14 11.180 0.344 0.243 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
15 11.214 0.437 0.222 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.006 0.002 0.007 0.241 0.206 0.199
16 11.176 0.341 0.243 1.967 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.249
17 11.153 0.343 0.236 1.974 1.979 1.974 1.983 1.966 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.161 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.233 0.249
19 11.183 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.145 0.055 0.433 1.978 1.978 1.980 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.246
21 11.182 0.358 0.225 1.972 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.141 0.056 0.430 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.245
23 11.170 0.361 0.222 1.972 1.982 1.972 1.983 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.223 0.226
24 11.114 0.447 0.187 1.980 1.985 1.979 1.978 1.975 0.008
0.003 0.002 0.006 0.010 0.202 0.129 0.222
37 11.211 0.294 0.298 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.229 0.247 0.243
38 11.201 0.383 0.213 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.227 0.228
39 11.210 0.379 0.226 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.230 0.244
40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.225 0.227
41 11.206 0.375 0.228 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.200 0.385 0.210 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
43 11.223 0.403 0.212 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.229 0.250
44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.222 0.239
46 11.218 0.426 0.201 1.981 1.977 1.970 1.976 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.226 0.214
47 11.224 0.406 0.211 1.974 1.980 1.977 1.978 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.228 0.250
48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.241 0.237 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.234
69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.230
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 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
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 477 MB
siesta: ==============================
Begin CG move = 99
==============================
outcoor: Atomic coordinates (fractional):
0.48927185 0.44067939 0.37674969 2 1 O
0.48593042 0.91640857 0.37775689 2 2 O
0.98469600 0.15771826 0.38058618 2 3 O
0.99492928 0.65398253 0.37765470 2 4 O
0.65473682 0.15945482 0.38098113 2 5 O
0.64021206 0.65303959 0.37727493 2 6 O
0.81672402 0.43892716 0.37803954 2 7 O
0.81819363 0.90065538 0.38097537 2 8 O
0.14373467 0.44063371 0.37679677 2 9 O
0.15000222 0.91705037 0.37796034 2 10 O
0.32074831 0.18151079 0.37796681 2 11 O
0.31759671 0.66190957 0.37858292 2 12 O
0.64025541 0.32096224 0.37524474 3 13 Zn
0.65049169 0.83852233 0.36686321 3 14 Zn
0.99415883 0.32089353 0.37643728 3 15 Zn
0.98548556 0.83771058 0.36728896 3 16 Zn
0.31697391 0.34521914 0.36756087 3 17 Zn
0.31767315 0.84648501 0.36740401 3 18 Zn
0.48228384 0.08673255 0.36950000 3 19 Zn
0.68170997 0.51226292 0.34699070 3 20 Zn
0.16030486 0.08699032 0.36963858 3 21 Zn
-0.04720597 0.51200415 0.34720938 3 22 Zn
0.81865349 0.07043162 0.37172347 3 23 Zn
0.81720948 0.60616486 0.39417387 3 24 Zn
0.64715155 0.34939610 0.32642248 2 25 O
0.65350523 0.83872859 0.32348584 2 26 O
0.98500214 0.34975758 0.32672275 2 27 O
0.98188422 0.83898722 0.32370966 2 28 O
0.31671359 0.34002759 0.32404684 2 29 O
0.31779958 0.83371786 0.32341225 2 30 O
0.48485637 0.09027359 0.32355822 2 31 O
0.49039408 0.59049267 0.32887574 2 32 O
0.15126409 0.09031080 0.32370506 2 33 O
0.14444910 0.58985208 0.32908760 2 34 O
0.81728264 0.09519752 0.32461941 2 35 O
0.81767607 0.57843272 0.31865307 2 36 O
0.81663727 0.39295652 0.30618555 3 37 Zn
0.81806409 0.93015382 0.30980720 3 38 Zn
0.15422013 0.41990675 0.30914375 3 39 Zn
0.15106871 0.92326497 0.31042432 3 40 Zn
0.47612010 0.42043890 0.30917465 3 41 Zn
0.48413217 0.92248731 0.31030808 3 42 Zn
0.65022527 0.17088515 0.31046845 3 43 Zn
0.64895017 0.68217334 0.30709933 3 44 Zn
0.31814757 0.17066341 0.30947350 3 45 Zn
0.31696859 0.67221765 0.30904425 3 46 Zn
0.98504442 0.17058170 0.31093625 3 47 Zn
0.98535116 0.68234681 0.30726871 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
0.16215660 0.59407104 0.36980610 1 133 Al
0.47274854 0.59392881 0.36952128 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 100
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2423 D
Electric field for dipole correction = -0.000000 0.000000 0.001725 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.4902 -118091.4846 -118091.4846 0.0308 -4.0496
Dipole moment in unit cell = 0.0000 -0.0000 -6.0971 D
Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e
siesta: 2 -118091.4919 -118091.4912 -118091.4913 0.0019 -4.0571
Dipole moment in unit cell = 0.0000 -0.0000 -6.1185 D
Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e
siesta: 3 -118091.4915 -118091.4904 -118091.4905 0.0035 -4.0559
Dipole moment in unit cell = 0.0000 -0.0000 -6.2190 D
Electric field for dipole correction = -0.000000 0.000000 0.001719 Ry/Bohr/e
siesta: 4 -118091.4902 -118091.4900 -118091.4901 0.0006 -4.0481
Dipole moment in unit cell = 0.0000 -0.0000 -6.2154 D
Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e
siesta: 5 -118091.4903 -118091.4901 -118091.4901 0.0006 -4.0486
Dipole moment in unit cell = 0.0000 -0.0000 -6.2101 D
Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e
siesta: 6 -118091.4903 -118091.4902 -118091.4903 0.0002 -4.0509
Dipole moment in unit cell = 0.0000 -0.0000 -6.2114 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: E_KS(eV) = -118091.4902
siesta: Atomic forces (eV/Ang):
1 0.011859 -0.129189 -0.099824
2 0.046231 0.044980 0.046376
3 0.028410 0.269011 0.040252
4 -0.126559 0.021595 -0.062058
5 -0.036329 0.161334 0.052084
6 0.138569 0.135721 -0.072779
7 0.076636 0.030848 -0.087399
8 -0.125582 -0.005432 0.078580
9 0.067557 -0.088167 -0.050071
10 -0.043577 -0.020436 0.014059
11 0.009745 0.145620 0.050155
12 0.010207 0.065175 -0.098945
13 0.091807 -0.122136 0.274180
14 -0.065848 -0.095338 0.020498
15 -0.121108 -0.264736 -0.007870
16 0.164690 0.093392 -0.069045
17 0.052883 -0.069535 0.017302
18 -0.006632 -0.023903 -0.004481
19 0.026430 -0.030143 0.003061
20 0.140184 -0.023827 0.052259
21 -0.051390 -0.072274 -0.031013
22 -0.018148 -0.051436 0.019864
23 -0.013103 -0.059746 0.002729
24 0.040688 0.026825 -0.153989
25 -0.004143 -0.006477 -0.032570
26 0.051878 -0.063262 -0.024569
27 0.038215 -0.078095 -0.070906
28 -0.010678 -0.090362 -0.031931
29 -0.160534 0.106181 -0.026042
30 -0.036913 -0.113800 -0.026059
31 -0.043289 -0.052639 0.019226
32 -0.085642 -0.017604 -0.048485
33 0.072722 0.014987 -0.003233
34 0.056707 0.030053 -0.034264
35 -0.010625 -0.104396 0.049707
36 -0.036976 -0.032940 0.018143
37 0.094721 -0.029403 0.058960
38 -0.050966 -0.034842 -0.046231
39 -0.047827 0.015046 0.077162
40 0.066618 -0.062876 0.057475
41 0.040414 0.040632 -0.008471
42 -0.036758 0.084923 0.035244
43 -0.062319 0.033802 -0.022097
44 0.140730 0.013114 -0.013430
45 -0.065310 -0.026368 0.002994
46 0.049789 -0.031724 0.124435
47 0.119164 0.114445 0.012175
48 -0.031636 0.045683 -0.034583
49 -0.001542 0.001362 -0.676483
50 -0.001746 -0.070728 0.378797
51 -0.051134 0.306849 0.666551
52 -0.029254 -0.133167 0.447446
53 0.032921 0.305879 0.667664
54 0.032594 -0.141591 0.415865
55 0.066518 0.373013 0.860832
56 -0.106072 -0.167788 0.427288
57 -0.074529 0.367785 0.849981
58 0.100703 -0.182708 0.380906
59 0.007082 0.263757 0.499060
60 -0.003543 -0.340069 1.147106
61 0.003010 0.047664 0.076366
62 -0.005124 0.043643 -0.053004
63 -0.044561 0.009419 0.147904
64 -0.006513 0.002950 -0.319564
65 0.050820 0.008077 0.163843
66 0.017944 0.008744 -0.309639
67 -0.001709 -0.398913 -0.241596
68 -0.008791 0.377622 -0.056087
69 0.110811 -0.394961 -0.386186
70 0.058779 0.381013 -0.158053
71 -0.114337 -0.370342 -0.394062
72 -0.045823 0.386785 -0.165675
73 -0.001260 0.013894 -0.060692
74 -0.001583 -0.013894 0.203291
75 0.013940 0.015238 -0.072147
76 0.013205 0.004441 0.147294
77 -0.008039 0.014830 -0.081956
78 -0.006722 0.001262 0.138681
79 -0.000329 0.094385 0.100452
80 0.001681 -0.090420 0.045295
81 -0.001538 0.097991 0.108173
82 -0.013588 -0.085288 0.047768
83 0.002271 0.095601 0.117527
84 0.013629 -0.087229 0.057693
85 0.007172 -0.040056 0.098059
86 0.018810 0.116975 -0.006089
87 -0.003864 -0.032151 0.113051
88 -0.003842 0.108104 0.005392
89 -0.005445 -0.041978 0.101137
90 -0.017894 0.115424 -0.001589
91 0.007543 -0.054380 -0.175122
92 0.001134 0.024390 -0.101907
93 0.001770 -0.069098 -0.193729
94 0.002080 0.018311 -0.112332
95 -0.010110 -0.056357 -0.182999
96 -0.003752 0.028095 -0.100551
97 0.000651 0.040968 0.149669
98 0.001145 0.002768 0.188532
99 -0.002240 0.042887 0.152835
100 -0.003504 0.002212 0.194457
101 0.002133 0.041818 0.153274
102 0.004028 0.001788 0.195288
103 0.001841 -0.005963 0.052186
104 0.001880 -0.031869 0.012641
105 0.000807 -0.007439 0.044314
106 0.000241 -0.032004 0.009823
107 -0.002323 -0.006304 0.045087
108 -0.000943 -0.031416 0.012828
109 -0.001294 -0.170761 -0.159901
110 -0.002583 -0.164689 -0.189557
111 0.000961 -0.169926 -0.159822
112 0.002387 -0.164163 -0.189100
113 -0.000741 -0.169210 -0.161955
114 -0.000731 -0.163045 -0.193185
115 0.002025 0.045914 -0.210241
116 -0.000128 0.091392 -0.204249
117 -0.002636 0.045680 -0.209349
118 -0.001505 0.089601 -0.205421
119 0.000300 0.044158 -0.209489
120 -0.000234 0.089117 -0.202460
121 0.000311 0.074006 -0.344598
122 0.000594 0.058932 -0.336007
123 -0.000029 0.075680 -0.338610
124 0.000235 0.059374 -0.332353
125 -0.000378 0.073423 -0.352531
126 -0.000564 0.057571 -0.347387
127 -0.000010 -0.028820 -0.205348
128 0.000198 -0.031394 -0.206907
129 0.000027 -0.029417 -0.210248
130 -0.000044 -0.031813 -0.209120
131 -0.000003 -0.027706 -0.197048
132 -0.000222 -0.029790 -0.195307
133 0.146032 0.031949 -0.127819
134 -0.220863 0.058144 -0.060601
----------------------------------------
Tot 0.261548 0.286328 -0.017143
----------------------------------------
Max 1.147106
Res 0.163993 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.274180 constrained
Stress-tensor-Voigt (kbar): -20.72 -16.92 -7.01 -0.06 -0.07 0.12
(Free)E + p*V (eV/cell) -118042.2486
Target enthalpy (eV/cell) -118091.4903
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 2.095 0.479 0.033 0.178 0.267 0.111 0.121 0.068 0.168
0.162 0.125 0.103 0.131 0.149
134 2.095 0.477 0.034 0.180 0.267 0.110 0.121 0.068 0.168
0.162 0.126 0.103 0.130 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.784 -0.008 1.715 1.844 1.678 -0.088 -0.104 -0.084
0.003 0.004 0.003 0.006 0.009
2 6.798 1.841 -0.030 1.683 1.908 1.672 -0.086 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.790 1.842 -0.030 1.605 1.925 1.717 -0.063 -0.145 -0.088
0.006 0.006 0.003 0.006 0.007
4 6.754 1.805 -0.019 1.756 1.755 1.701 -0.097 -0.089 -0.084
0.007 0.006 0.005 0.003 0.005
5 6.794 1.843 -0.031 1.610 1.922 1.719 -0.063 -0.146 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.754 1.805 -0.019 1.758 1.752 1.702 -0.098 -0.088 -0.084
0.007 0.006 0.005 0.003 0.005
7 6.771 1.896 -0.055 1.733 1.748 1.733 -0.106 -0.105 -0.106
0.007 0.006 0.006 0.006 0.009
8 6.801 1.860 -0.038 1.681 1.895 1.680 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.764 1.784 -0.009 1.714 1.845 1.680 -0.088 -0.104 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.797 1.841 -0.030 1.682 1.907 1.672 -0.086 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.797 1.841 -0.031 1.638 1.932 1.698 -0.073 -0.149 -0.086
0.006 0.006 0.003 0.006 0.007
12 6.802 1.769 -0.006 1.758 1.795 1.710 -0.094 -0.077 -0.077
0.007 0.006 0.004 0.003 0.004
25 6.794 1.885 -0.053 1.736 1.764 1.742 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.043 1.720 1.770 1.772 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.795 1.886 -0.054 1.736 1.766 1.740 -0.109 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.805 1.859 -0.042 1.718 1.770 1.771 -0.091 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.812 1.859 -0.042 1.756 1.768 1.741 -0.103 -0.108 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.801 1.856 -0.039 1.716 1.777 1.763 -0.092 -0.109 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.798 1.861 -0.041 1.729 1.781 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.754 1.831 -0.028 1.786 1.693 1.732 -0.102 -0.084 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.728 1.782 1.734 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.752 1.831 -0.027 1.785 1.691 1.732 -0.101 -0.083 -0.104
0.006 0.004 0.007 0.005 0.006
35 6.787 1.863 -0.041 1.718 1.778 1.728 -0.093 -0.110 -0.089
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.800 1.784 1.714 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.785 1.748 1.783 -0.110 -0.098 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.043 1.771 1.738 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102
0.007 0.008 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.739 1.773 -0.105 -0.100 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.761 1.762 1.759 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.744 1.756 1.762 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.749 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.808 1.857 -0.041 1.774 1.730 1.762 -0.104 -0.102 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.789 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.428 0.226 1.973 1.979 1.972 1.990 1.962 0.010
0.006 0.006 0.002 0.007 0.242 0.210 0.200
14 11.180 0.344 0.243 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
15 11.214 0.436 0.223 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.006 0.002 0.007 0.241 0.206 0.199
16 11.176 0.341 0.243 1.967 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.249
17 11.153 0.342 0.236 1.974 1.979 1.974 1.983 1.966 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.210
18 11.161 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.233 0.249
19 11.183 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.006 0.004 0.007 0.234 0.229 0.229
20 11.145 0.055 0.432 1.978 1.978 1.980 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.246
21 11.182 0.358 0.224 1.972 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.141 0.057 0.430 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.245
23 11.170 0.361 0.221 1.972 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.228 0.223 0.226
24 11.114 0.446 0.187 1.980 1.985 1.979 1.978 1.975 0.008
0.003 0.002 0.006 0.010 0.202 0.129 0.222
37 11.211 0.294 0.298 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.229 0.247 0.243
38 11.201 0.383 0.213 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.228
39 11.210 0.380 0.226 1.976 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.230 0.244
40 11.202 0.388 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.225 0.227
41 11.206 0.375 0.228 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.200 0.385 0.210 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
43 11.224 0.404 0.212 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.229 0.250
44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
45 11.200 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.222 0.239
46 11.219 0.426 0.201 1.981 1.977 1.970 1.976 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.226 0.214
47 11.224 0.407 0.211 1.974 1.980 1.977 1.978 1.977 0.005
0.004 0.008 0.006 0.006 0.213 0.228 0.250
48 11.203 0.357 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.335 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.235 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.175 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.234
69 11.178 0.340 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.177 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.230
87 11.170 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.227 0.230 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.184 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 0.230 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0149
* Maximum dynamic memory allocated = 478 MB
siesta: ==============================
Begin CG move = 100
==============================
outcoor: Atomic coordinates (fractional):
0.49021790 0.44055734 0.37646842 2 1 O
0.48609510 0.91648936 0.37785509 2 2 O
0.98499791 0.15763622 0.38071517 2 3 O
0.99443892 0.65444897 0.37723921 2 4 O
0.65448246 0.15966146 0.38115780 2 5 O
0.64116794 0.65316536 0.37690358 2 6 O
0.81763511 0.43852796 0.37796450 2 7 O
0.81791812 0.90060086 0.38112843 2 8 O
0.14378902 0.44077910 0.37657273 2 9 O
0.14894240 0.91676161 0.37797739 2 10 O
0.32090824 0.18171086 0.37805910 2 11 O
0.31781835 0.66260441 0.37843907 2 12 O
0.64207637 0.32076091 0.37595556 3 13 Zn
0.65028300 0.83805671 0.36685514 3 14 Zn
0.99358586 0.32027084 0.37688028 3 15 Zn
0.98612276 0.83752675 0.36718002 3 16 Zn
0.31749703 0.34469031 0.36750134 3 17 Zn
0.31761083 0.84680084 0.36747744 3 18 Zn
0.48243547 0.08662539 0.36943997 3 19 Zn
0.68177485 0.51203354 0.34702208 3 20 Zn
0.16044494 0.08651256 0.36961053 3 21 Zn
-0.04686743 0.51142719 0.34708454 3 22 Zn
0.81873145 0.07045137 0.37172834 3 23 Zn
0.81780461 0.60611528 0.39374593 3 24 Zn
0.64702707 0.34886833 0.32619358 2 25 O
0.65393270 0.83838646 0.32352670 2 26 O
0.98529523 0.34846061 0.32653871 2 27 O
0.98155301 0.83877784 0.32369486 2 28 O
0.31547870 0.34044716 0.32383223 2 29 O
0.31774911 0.83310293 0.32339286 2 30 O
0.48486385 0.09019589 0.32362964 2 31 O
0.48883129 0.59067330 0.32859780 2 32 O
0.15160314 0.09008679 0.32369299 2 33 O
0.14553043 0.58984828 0.32871828 2 34 O
0.81709646 0.09468892 0.32466052 2 35 O
0.81796824 0.57779003 0.31867223 2 36 O
0.81711696 0.39255317 0.30612700 3 37 Zn
0.81785402 0.93017348 0.30983322 3 38 Zn
0.15362615 0.42083365 0.30921039 3 39 Zn
0.15152327 0.92291727 0.31059300 3 40 Zn
0.47620037 0.42074378 0.30910085 3 41 Zn
0.48394623 0.92277588 0.31041667 3 42 Zn
0.64992180 0.17095639 0.31045607 3 43 Zn
0.65077002 0.68217447 0.30714330 3 44 Zn
0.31776805 0.17072527 0.30948745 3 45 Zn
0.31725719 0.67207100 0.30893512 3 46 Zn
0.98549607 0.17084734 0.31097710 3 47 Zn
0.98542215 0.68244250 0.30730489 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
0.16291387 0.59439584 0.36936858 1 133 Al
0.47165776 0.59424792 0.36911569 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 101
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.7742 D
Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5329 -118091.5476 -118091.5477 0.0345 -4.0827
Dipole moment in unit cell = 0.0000 -0.0000 -7.3320 D
Electric field for dipole correction = -0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 2 -118091.5642 -118091.4935 -118091.4935 0.0224 -3.9505
Dipole moment in unit cell = 0.0000 -0.0000 -6.4471 D
Electric field for dipole correction = -0.000000 0.000000 0.001782 Ry/Bohr/e
siesta: 3 -118091.5234 -118091.5299 -118091.5312 0.0196 -4.0244
Dipole moment in unit cell = 0.0000 -0.0000 -6.4655 D
Electric field for dipole correction = -0.000000 0.000000 0.001787 Ry/Bohr/e
siesta: 4 -118091.5238 -118091.5248 -118091.5249 0.0143 -4.0261
Dipole moment in unit cell = 0.0000 -0.0000 -6.0473 D
Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e
siesta: 5 -118091.5244 -118091.5202 -118091.5202 0.0031 -4.0743
Dipole moment in unit cell = 0.0000 -0.0000 -6.1006 D
Electric field for dipole correction = -0.000000 0.000000 0.001686 Ry/Bohr/e
siesta: 6 -118091.5227 -118091.5196 -118091.5197 0.0014 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -6.0870 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: 7 -118091.5225 -118091.5195 -118091.5195 0.0010 -4.0579
Dipole moment in unit cell = 0.0000 -0.0000 -6.0771 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 8 -118091.5226 -118091.5206 -118091.5206 0.0005 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -6.0786 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5207
siesta: Atomic forces (eV/Ang):
1 0.013949 0.002574 -0.108656
2 0.007988 0.031551 0.029437
3 0.006703 0.134241 0.044513
4 0.110559 -0.089588 -0.121330
5 0.019160 -0.012432 0.091776
6 -0.123273 0.026797 -0.133820
7 0.040325 0.007395 -0.035226
8 -0.023595 -0.040119 0.003642
9 0.037145 -0.040887 -0.082340
10 0.212061 0.035669 0.046163
11 -0.021240 0.021729 0.042247
12 -0.103322 0.039413 -0.064167
13 -0.106440 0.094782 0.113651
14 0.030441 0.021252 0.041858
15 0.009039 -0.016852 -0.029187
16 -0.211837 0.140665 -0.028363
17 -0.002167 0.017102 -0.042692
18 -0.024671 -0.010835 -0.025262
19 0.012885 0.011942 0.020373
20 0.056881 -0.146728 -0.013880
21 -0.027222 0.043719 -0.013106
22 -0.010872 -0.150153 0.061753
23 -0.047108 -0.101875 0.008459
24 -0.044070 0.079088 -0.183563
25 0.023844 0.086334 0.038261
26 -0.024402 -0.013334 -0.024109
27 0.002631 0.031341 0.007707
28 0.024333 -0.052473 -0.025435
29 0.013573 0.064606 0.059009
30 -0.004455 -0.039399 0.040130
31 -0.087149 -0.032117 0.027875
32 -0.014940 0.001791 0.007466
33 0.030407 -0.016315 0.045109
34 0.009628 0.078135 0.060713
35 0.034747 -0.023779 0.050286
36 -0.024983 -0.008973 0.017940
37 -0.003690 -0.021261 0.062461
38 -0.010728 -0.034486 -0.085971
39 -0.051860 -0.131597 -0.059459
40 -0.025309 -0.050203 0.010521
41 -0.018806 -0.066024 0.051158
42 0.008802 -0.016133 0.035440
43 0.011589 0.034262 -0.017441
44 -0.045488 -0.008962 -0.073954
45 0.021560 0.008283 -0.029729
46 0.053604 -0.014624 0.056289
47 0.009798 0.012257 -0.017702
48 -0.038189 0.018309 -0.115123
49 -0.002115 0.015979 -0.715676
50 -0.005637 -0.075264 0.389672
51 -0.061510 0.315369 0.659414
52 -0.027893 -0.135057 0.486968
53 0.035369 0.307398 0.628196
54 0.034868 -0.137684 0.455546
55 0.063726 0.365620 0.862977
56 -0.092917 -0.168628 0.453557
57 -0.075835 0.361851 0.857340
58 0.092182 -0.181823 0.406927
59 0.011976 0.255016 0.507725
60 -0.003144 -0.333994 1.109949
61 0.007287 0.048602 0.079168
62 -0.003590 0.037982 -0.064239
63 -0.046889 0.008581 0.144486
64 -0.007741 0.001419 -0.315690
65 0.048557 0.002135 0.166726
66 0.021455 -0.002865 -0.310706
67 -0.010445 -0.391766 -0.229039
68 -0.013500 0.378774 -0.055290
69 0.123802 -0.391485 -0.385270
70 0.065118 0.387296 -0.154899
71 -0.117320 -0.366671 -0.389947
72 -0.048992 0.388690 -0.165414
73 -0.002041 0.013392 -0.060215
74 -0.001662 -0.013232 0.203684
75 0.014462 0.015086 -0.071719
76 0.014644 0.005808 0.147538
77 -0.007827 0.014754 -0.083266
78 -0.007334 0.003890 0.135987
79 0.000732 0.093222 0.097989
80 0.002844 -0.090252 0.043748
81 -0.003084 0.097083 0.104746
82 -0.014812 -0.085648 0.047799
83 0.002545 0.094972 0.117665
84 0.013521 -0.087412 0.058976
85 0.007867 -0.038810 0.098662
86 0.019875 0.116171 -0.006383
87 -0.004528 -0.031337 0.113247
88 -0.004921 0.107963 0.005798
89 -0.005457 -0.041652 0.100705
90 -0.017957 0.114756 -0.002136
91 0.007195 -0.054489 -0.172756
92 0.001710 0.024643 -0.100942
93 0.002961 -0.069801 -0.193163
94 0.002596 0.018424 -0.112500
95 -0.010937 -0.056878 -0.182198
96 -0.004826 0.027969 -0.100634
97 0.000836 0.040746 0.149418
98 0.001379 0.002824 0.188169
99 -0.002422 0.042562 0.152447
100 -0.003731 0.002415 0.194198
101 0.002133 0.041679 0.153435
102 0.004043 0.001957 0.195487
103 0.001599 -0.005851 0.052014
104 0.001703 -0.031944 0.013035
105 0.000977 -0.007332 0.044363
106 0.000480 -0.031980 0.009989
107 -0.002254 -0.006252 0.044628
108 -0.000973 -0.031500 0.012830
109 -0.001466 -0.170613 -0.159942
110 -0.002778 -0.164704 -0.189593
111 0.000932 -0.169786 -0.159740
112 0.002397 -0.164336 -0.188916
113 -0.000540 -0.168958 -0.161997
114 -0.000545 -0.163157 -0.193189
115 0.002169 0.045995 -0.210016
116 0.000029 0.091168 -0.204259
117 -0.002584 0.045798 -0.209405
118 -0.001563 0.089469 -0.205578
119 0.000100 0.044218 -0.209361
120 -0.000338 0.088921 -0.202364
121 0.000350 0.073991 -0.344626
122 0.000624 0.058990 -0.336052
123 -0.000082 0.075643 -0.338648
124 0.000188 0.059464 -0.332384
125 -0.000367 0.073391 -0.352632
126 -0.000559 0.057643 -0.347470
127 -0.000004 -0.028810 -0.205312
128 0.000206 -0.031377 -0.206875
129 0.000022 -0.029408 -0.210214
130 -0.000051 -0.031790 -0.209086
131 -0.000003 -0.027707 -0.197017
132 -0.000221 -0.029779 -0.195277
133 -0.046950 -0.010169 -0.055990
134 0.153036 -0.046854 -0.043920
----------------------------------------
Tot -0.196012 0.356747 -0.103020
----------------------------------------
Max 1.109949
Res 0.161312 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.212061 constrained
Stress-tensor-Voigt (kbar): -20.49 -17.09 -7.01 -0.05 -0.10 0.07
(Free)E + p*V (eV/cell) -118042.3438
Target enthalpy (eV/cell) -118091.5207
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 2.103 0.485 0.033 0.178 0.267 0.111 0.122 0.069 0.169
0.161 0.125 0.104 0.131 0.149
134 2.100 0.483 0.033 0.179 0.266 0.110 0.122 0.069 0.169
0.161 0.126 0.104 0.130 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.784 -0.008 1.711 1.843 1.676 -0.086 -0.103 -0.084
0.003 0.004 0.003 0.006 0.009
2 6.798 1.841 -0.030 1.683 1.907 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.603 1.925 1.718 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.753 1.805 -0.019 1.756 1.757 1.697 -0.097 -0.089 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.795 1.842 -0.031 1.608 1.922 1.722 -0.062 -0.145 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.752 1.806 -0.019 1.757 1.754 1.697 -0.098 -0.089 -0.082
0.007 0.006 0.005 0.003 0.005
7 6.775 1.896 -0.056 1.733 1.753 1.734 -0.107 -0.106 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.798 1.862 -0.038 1.679 1.892 1.681 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.759 1.784 -0.008 1.711 1.843 1.679 -0.087 -0.103 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.799 1.841 -0.030 1.683 1.907 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.797 1.841 -0.031 1.636 1.931 1.700 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.805 1.772 -0.008 1.758 1.795 1.711 -0.095 -0.077 -0.077
0.007 0.006 0.004 0.003 0.004
25 6.792 1.885 -0.053 1.731 1.767 1.738 -0.107 -0.110 -0.095
0.008 0.007 0.008 0.007 0.006
26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.796 1.886 -0.054 1.731 1.769 1.741 -0.108 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
28 6.806 1.859 -0.042 1.718 1.771 1.771 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.812 1.859 -0.042 1.755 1.770 1.741 -0.103 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.803 1.856 -0.040 1.718 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.799 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.755 1.830 -0.027 1.786 1.694 1.733 -0.102 -0.083 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.799 1.861 -0.041 1.729 1.783 1.735 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.755 1.830 -0.028 1.785 1.693 1.735 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.786 1.863 -0.041 1.718 1.777 1.729 -0.092 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.800 1.785 1.713 -0.123 -0.111 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.844 1.859 -0.048 1.785 1.748 1.784 -0.110 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.043 1.771 1.740 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.760 1.762 1.757 -0.103 -0.106 -0.101
0.007 0.007 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.740 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.809 1.857 -0.042 1.775 1.731 1.762 -0.104 -0.102 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.431 0.226 1.973 1.980 1.971 1.991 1.962 0.010
0.005 0.006 0.002 0.007 0.241 0.209 0.200
14 11.180 0.343 0.243 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
15 11.213 0.438 0.223 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.205 0.198
16 11.175 0.337 0.245 1.967 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.979 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.163 0.327 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.233 0.249
19 11.182 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
20 11.144 0.055 0.432 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.182 0.360 0.224 1.972 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.229 0.229
22 11.141 0.054 0.431 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.245
23 11.172 0.364 0.220 1.973 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.229 0.224 0.225
24 11.115 0.444 0.189 1.980 1.985 1.979 1.977 1.975 0.008
0.003 0.002 0.006 0.010 0.202 0.131 0.223
37 11.211 0.292 0.299 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.229 0.247 0.243
38 11.199 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.206 0.371 0.230 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.230 0.245
40 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
41 11.206 0.374 0.228 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.201 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.223 0.402 0.212 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
45 11.199 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.211 0.414 0.206 1.981 1.977 1.970 1.976 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.226 0.214
47 11.222 0.405 0.210 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.202 0.355 0.246 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 479 MB
siesta: ==============================
Begin CG move = 101
==============================
outcoor: Atomic coordinates (fractional):
0.49173157 0.44036205 0.37601840 2 1 O
0.48635859 0.91661864 0.37801220 2 2 O
0.98548097 0.15750497 0.38092157 2 3 O
0.99365435 0.65519528 0.37657443 2 4 O
0.65407548 0.15999209 0.38144046 2 5 O
0.64269736 0.65336660 0.37630941 2 6 O
0.81909284 0.43788923 0.37784443 2 7 O
0.81747731 0.90051362 0.38137334 2 8 O
0.14387599 0.44101172 0.37621426 2 9 O
0.14724670 0.91629958 0.37800466 2 10 O
0.32116413 0.18203097 0.37820678 2 11 O
0.31817298 0.66371617 0.37820892 2 12 O
0.64498989 0.32043879 0.37709287 3 13 Zn
0.64994909 0.83731172 0.36684222 3 14 Zn
0.99266911 0.31927454 0.37758908 3 15 Zn
0.98714226 0.83723262 0.36700572 3 16 Zn
0.31833402 0.34384420 0.36740608 3 17 Zn
0.31751112 0.84730619 0.36759492 3 18 Zn
0.48267809 0.08645394 0.36934392 3 19 Zn
0.68187865 0.51166653 0.34707229 3 20 Zn
0.16066905 0.08574813 0.36956564 3 21 Zn
-0.04632575 0.51050405 0.34688479 3 22 Zn
0.81885618 0.07048298 0.37173613 3 23 Zn
0.81875681 0.60603596 0.39306124 3 24 Zn
0.64682789 0.34802391 0.32582736 2 25 O
0.65461666 0.83783906 0.32359209 2 26 O
0.98576417 0.34638546 0.32624425 2 27 O
0.98102309 0.83844282 0.32367118 2 28 O
0.31350286 0.34111847 0.32348884 2 29 O
0.31766837 0.83211904 0.32336185 2 30 O
0.48487581 0.09007157 0.32374392 2 31 O
0.48633083 0.59096229 0.32815308 2 32 O
0.15214562 0.08972837 0.32367368 2 33 O
0.14726057 0.58984219 0.32812736 2 34 O
0.81679858 0.09387517 0.32472629 2 35 O
0.81843572 0.57676173 0.31870288 2 36 O
0.81788447 0.39190781 0.30603332 3 37 Zn
0.81751789 0.93020495 0.30987484 3 38 Zn
0.15267578 0.42231669 0.30931700 3 39 Zn
0.15225057 0.92236095 0.31086289 3 40 Zn
0.47632880 0.42123160 0.30898276 3 41 Zn
0.48364873 0.92323760 0.31059040 3 42 Zn
0.64943625 0.17107036 0.31043625 3 43 Zn
0.65368176 0.68217628 0.30721365 3 44 Zn
0.31716080 0.17082426 0.30950977 3 45 Zn
0.31771896 0.67183637 0.30876051 3 46 Zn
0.98621871 0.17127235 0.31104247 3 47 Zn
0.98553572 0.68259560 0.30736279 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
0.16412552 0.59491551 0.36866854 1 133 Al
0.46991250 0.59475848 0.36846675 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 102
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.2112 D
Electric field for dipole correction = -0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.4862 -118091.5271 -118091.5271 0.0540 -4.1300
Dipole moment in unit cell = 0.0000 -0.0000 -8.4554 D
Electric field for dipole correction = -0.000000 0.000000 0.002337 Ry/Bohr/e
siesta: 2 -118091.6128 -118091.3782 -118091.3782 0.0410 -3.8487
Dipole moment in unit cell = 0.0000 -0.0000 -6.4226 D
Electric field for dipole correction = -0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 3 -118091.4620 -118091.4887 -118091.5000 0.0327 -4.0203
Dipole moment in unit cell = 0.0000 -0.0000 -6.5230 D
Electric field for dipole correction = -0.000000 0.000000 0.001803 Ry/Bohr/e
siesta: 4 -118091.4636 -118091.4824 -118091.4824 0.0296 -4.0127
Dipole moment in unit cell = 0.0000 -0.0000 -5.8045 D
Electric field for dipole correction = -0.000000 0.000000 0.001604 Ry/Bohr/e
siesta: 5 -118091.4630 -118091.4524 -118091.4525 0.0047 -4.1024
Dipole moment in unit cell = 0.0000 -0.0000 -5.8587 D
Electric field for dipole correction = -0.000000 0.000000 0.001619 Ry/Bohr/e
siesta: 6 -118091.4623 -118091.4512 -118091.4512 0.0048 -4.0966
Dipole moment in unit cell = 0.0000 -0.0000 -5.8605 D
Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e
siesta: 7 -118091.4586 -118091.4503 -118091.4503 0.0020 -4.0749
Dipole moment in unit cell = 0.0000 -0.0000 -5.8599 D
Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e
siesta: 8 -118091.4586 -118091.4504 -118091.4504 0.0019 -4.0751
Dipole moment in unit cell = 0.0000 -0.0000 -5.8704 D
Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e
siesta: 9 -118091.4582 -118091.4530 -118091.4530 0.0007 -4.0773
Dipole moment in unit cell = 0.0000 -0.0000 -5.8682 D
Electric field for dipole correction = -0.000000 0.000000 0.001622 Ry/Bohr/e
siesta: 10 -118091.4583 -118091.4549 -118091.4549 0.0003 -4.0782
Dipole moment in unit cell = 0.0000 -0.0000 -5.8731 D
Electric field for dipole correction = -0.000000 0.000000 0.001623 Ry/Bohr/e
siesta: E_KS(eV) = -118091.4557
siesta: Atomic forces (eV/Ang):
1 0.016422 0.189991 -0.086966
2 -0.051186 0.010241 -0.005414
3 -0.031082 -0.091358 0.057314
4 0.476683 -0.258789 -0.225894
5 0.110218 -0.305382 0.152648
6 -0.491420 -0.129832 -0.191782
7 -0.026231 -0.024704 0.046553
8 0.125895 -0.090263 -0.109324
9 -0.010165 0.040187 -0.105656
10 0.621342 0.134594 0.104961
11 -0.068466 -0.181477 0.027071
12 -0.287385 -0.000132 -0.008603
13 -0.190238 0.435435 -0.068902
14 0.171729 0.216532 0.062820
15 0.187899 0.444312 0.069156
16 -0.758728 0.186297 0.008243
17 -0.105370 0.115076 -0.142448
18 -0.055240 0.012050 -0.053059
19 -0.015424 0.095265 0.049227
20 -0.070188 -0.338855 -0.103683
21 0.006951 0.195439 0.013585
22 0.004883 -0.348624 0.175379
23 -0.100652 -0.171152 0.018846
24 -0.159207 0.160544 -0.124535
25 0.075063 0.228800 0.134023
26 -0.142204 0.066391 -0.024331
27 -0.050927 0.241166 0.129866
28 0.080784 0.012231 -0.016344
29 0.284111 -0.018557 0.210018
30 0.047405 0.077992 0.143769
31 -0.153609 0.005034 0.039630
32 0.168877 0.016487 0.176633
33 -0.038273 -0.065095 0.124841
34 -0.087766 0.181907 0.293472
35 0.108021 0.105046 0.051377
36 -0.004687 0.019319 0.012992
37 -0.169081 -0.011077 0.072404
38 0.045428 -0.039249 -0.147491
39 -0.019902 -0.432972 -0.290204
40 -0.160094 0.008557 -0.112679
41 -0.113658 -0.231659 0.124583
42 0.083646 -0.177607 -0.003800
43 0.123370 0.019251 -0.026878
44 -0.341620 -0.063962 -0.170461
45 0.161252 0.060076 -0.077768
46 0.021080 0.029184 -0.041586
47 -0.144452 -0.167201 -0.036613
48 -0.048173 -0.027868 -0.239189
49 -0.001886 0.038919 -0.775809
50 -0.011894 -0.082892 0.408819
51 -0.078107 0.331235 0.653786
52 -0.025166 -0.140512 0.549267
53 0.036739 0.311539 0.566186
54 0.038135 -0.132227 0.519274
55 0.059459 0.354317 0.867232
56 -0.071649 -0.170071 0.501500
57 -0.077373 0.353070 0.870162
58 0.080313 -0.181017 0.452742
59 0.019166 0.243350 0.523191
60 -0.002882 -0.326488 1.050458
61 0.014079 0.049811 0.082671
62 -0.001230 0.028977 -0.084390
63 -0.050241 0.006984 0.137746
64 -0.010267 -0.001008 -0.311594
65 0.044630 -0.006834 0.169128
66 0.026747 -0.020952 -0.313869
67 -0.024591 -0.381100 -0.209340
68 -0.020751 0.381169 -0.055100
69 0.144026 -0.386481 -0.384831
70 0.074976 0.397949 -0.150886
71 -0.121816 -0.361300 -0.383727
72 -0.054026 0.392190 -0.165746
73 -0.003170 0.012772 -0.059391
74 -0.002090 -0.012321 0.204448
75 0.015295 0.015099 -0.070991
76 0.016472 0.007716 0.148973
77 -0.007552 0.015154 -0.085031
78 -0.007613 0.007760 0.132365
79 0.002359 0.091693 0.095295
80 0.004751 -0.090143 0.041477
81 -0.005380 0.095377 0.099732
82 -0.016416 -0.086168 0.048139
83 0.002853 0.093997 0.118505
84 0.012942 -0.087943 0.061286
85 0.008926 -0.036839 0.099516
86 0.021583 0.114838 -0.006942
87 -0.005607 -0.030143 0.113223
88 -0.006731 0.107776 0.006144
89 -0.005434 -0.041193 0.099906
90 -0.017934 0.113703 -0.003215
91 0.006498 -0.054596 -0.169336
92 0.002647 0.025071 -0.099627
93 0.005007 -0.070931 -0.192593
94 0.003388 0.018614 -0.113006
95 -0.012239 -0.057708 -0.181415
96 -0.006556 0.027799 -0.100976
97 0.001139 0.040350 0.148829
98 0.001819 0.002917 0.187498
99 -0.002669 0.041958 0.151770
100 -0.004141 0.002807 0.193689
101 0.002099 0.041421 0.153602
102 0.004060 0.002272 0.195716
103 0.001178 -0.005632 0.051529
104 0.001490 -0.031998 0.013473
105 0.001277 -0.007172 0.044221
106 0.000810 -0.031950 0.010102
107 -0.002145 -0.006184 0.043623
108 -0.001112 -0.031597 0.012659
109 -0.001754 -0.170400 -0.159904
110 -0.003086 -0.164771 -0.189451
111 0.000884 -0.169588 -0.159479
112 0.002409 -0.164656 -0.188418
113 -0.000206 -0.168570 -0.161933
114 -0.000237 -0.163376 -0.193046
115 0.002404 0.046154 -0.209518
116 0.000295 0.090854 -0.204142
117 -0.002489 0.046027 -0.209354
118 -0.001644 0.089306 -0.205718
119 -0.000225 0.044355 -0.208978
120 -0.000518 0.088665 -0.202116
121 0.000417 0.073914 -0.344797
122 0.000721 0.059034 -0.336232
123 -0.000188 0.075514 -0.338859
124 0.000094 0.059560 -0.332588
125 -0.000350 0.073265 -0.352899
126 -0.000569 0.057736 -0.347722
127 0.000006 -0.028775 -0.205075
128 0.000218 -0.031337 -0.206643
129 0.000011 -0.029381 -0.209985
130 -0.000067 -0.031741 -0.208852
131 -0.000002 -0.027692 -0.196793
132 -0.000217 -0.029751 -0.195048
133 -0.328690 -0.080000 0.055275
134 0.717152 -0.250870 -0.027787
----------------------------------------
Tot -0.593805 0.320269 0.255804
----------------------------------------
Max 1.050458
Res 0.194289 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.758728 constrained
Stress-tensor-Voigt (kbar): -20.13 -17.40 -7.09 -0.04 -0.17 -0.01
(Free)E + p*V (eV/cell) -118042.2539
Target enthalpy (eV/cell) -118091.4557
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 2.114 0.494 0.032 0.178 0.266 0.111 0.123 0.069 0.171
0.160 0.126 0.106 0.130 0.148
134 2.107 0.491 0.032 0.179 0.265 0.109 0.123 0.070 0.169
0.158 0.126 0.106 0.131 0.146
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.784 -0.007 1.705 1.842 1.674 -0.084 -0.103 -0.085
0.003 0.004 0.003 0.006 0.009
2 6.796 1.842 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.601 1.924 1.720 -0.061 -0.144 -0.090
0.006 0.006 0.003 0.006 0.007
4 6.752 1.805 -0.019 1.754 1.760 1.693 -0.098 -0.090 -0.080
0.008 0.006 0.005 0.003 0.005
5 6.795 1.842 -0.031 1.604 1.921 1.725 -0.060 -0.144 -0.090
0.006 0.006 0.003 0.006 0.008
6 6.748 1.807 -0.019 1.755 1.757 1.689 -0.099 -0.090 -0.079
0.008 0.006 0.005 0.003 0.005
7 6.781 1.895 -0.057 1.734 1.761 1.737 -0.108 -0.107 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.863 -0.038 1.675 1.889 1.681 -0.088 -0.144 -0.074
0.007 0.006 0.005 0.006 0.005
9 6.752 1.784 -0.007 1.706 1.839 1.677 -0.085 -0.102 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.801 1.841 -0.030 1.685 1.907 1.671 -0.087 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.842 -0.031 1.633 1.931 1.702 -0.071 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.809 1.778 -0.011 1.759 1.795 1.713 -0.096 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.788 1.885 -0.052 1.725 1.773 1.733 -0.106 -0.110 -0.094
0.008 0.006 0.008 0.006 0.006
26 6.808 1.859 -0.043 1.717 1.771 1.775 -0.091 -0.109 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.796 1.886 -0.054 1.724 1.776 1.742 -0.107 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.718 1.773 1.773 -0.091 -0.109 -0.106
0.006 0.008 0.006 0.008 0.007
29 6.813 1.858 -0.042 1.754 1.773 1.741 -0.103 -0.109 -0.094
0.007 0.008 0.006 0.007 0.006
30 6.805 1.855 -0.040 1.721 1.780 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.800 1.861 -0.042 1.729 1.780 1.740 -0.095 -0.111 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.757 1.827 -0.026 1.787 1.694 1.735 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
33 6.802 1.860 -0.042 1.730 1.785 1.737 -0.095 -0.112 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.761 1.829 -0.028 1.785 1.696 1.741 -0.103 -0.083 -0.107
0.007 0.004 0.007 0.005 0.006
35 6.785 1.863 -0.040 1.718 1.774 1.731 -0.092 -0.109 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.822 1.891 -0.063 1.801 1.788 1.711 -0.124 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.845 1.859 -0.048 1.785 1.749 1.784 -0.110 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.769 1.742 1.772 -0.104 -0.101 -0.106
0.007 0.007 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.771 1.742 1.774 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.760 1.761 1.758 -0.103 -0.106 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.805 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.765 1.761 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.776 1.733 1.763 -0.105 -0.102 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.775 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.434 0.225 1.974 1.980 1.970 1.991 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.207 0.199
14 11.181 0.342 0.243 1.967 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.251
15 11.211 0.439 0.223 1.974 1.981 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.204 0.198
16 11.173 0.331 0.248 1.966 1.980 1.974 1.977 1.972 0.007
0.004 0.008 0.006 0.007 0.206 0.236 0.250
17 11.159 0.352 0.232 1.974 1.978 1.974 1.984 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.167 0.330 0.258 1.963 1.983 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.249
19 11.182 0.355 0.224 1.973 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.230 0.229
20 11.143 0.055 0.431 1.978 1.978 1.981 1.976 1.977 0.005
0.007 0.004 0.006 0.005 0.255 0.241 0.244
21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.228 0.229
22 11.140 0.049 0.434 1.978 1.979 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.243 0.245
23 11.176 0.369 0.217 1.973 1.982 1.973 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.230 0.224 0.224
24 11.116 0.441 0.191 1.979 1.986 1.978 1.977 1.975 0.008
0.003 0.002 0.006 0.010 0.203 0.133 0.223
37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.228 0.248 0.245
38 11.197 0.378 0.215 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.226
39 11.199 0.356 0.238 1.975 1.978 1.973 1.978 1.979 0.004
0.006 0.008 0.005 0.005 0.220 0.230 0.245
40 11.203 0.389 0.209 1.976 1.980 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.227
41 11.204 0.372 0.229 1.975 1.979 1.973 1.978 1.979 0.004
0.006 0.008 0.006 0.005 0.218 0.229 0.245
42 11.203 0.393 0.206 1.977 1.980 1.976 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.226
43 11.221 0.401 0.211 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.202 0.356 0.246 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.237 0.212
45 11.197 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.236
46 11.198 0.392 0.216 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.225 0.214
47 11.219 0.403 0.210 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.248
48 11.201 0.352 0.248 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.149 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.231
67 11.171 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.230 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 481 MB
siesta: ==============================
Begin CG move = 102
==============================
outcoor: Atomic coordinates (fractional):
0.49028297 0.44054894 0.37644908 2 1 O
0.48610643 0.91649492 0.37786184 2 2 O
0.98501867 0.15763058 0.38072405 2 3 O
0.99440519 0.65448105 0.37721063 2 4 O
0.65446497 0.15967568 0.38116995 2 5 O
0.64123369 0.65317402 0.37687803 2 6 O
0.81769777 0.43850050 0.37795933 2 7 O
0.81789917 0.90059711 0.38113896 2 8 O
0.14379276 0.44078910 0.37655732 2 9 O
0.14886951 0.91674175 0.37797856 2 10 O
0.32091924 0.18172462 0.37806545 2 11 O
0.31783360 0.66265221 0.37842918 2 12 O
0.64220162 0.32074707 0.37600445 3 13 Zn
0.65026864 0.83802468 0.36685458 3 14 Zn
0.99354645 0.32022801 0.37691075 3 15 Zn
0.98616658 0.83751410 0.36717253 3 16 Zn
0.31753301 0.34465394 0.36749724 3 17 Zn
0.31760655 0.84682257 0.36748249 3 18 Zn
0.48244590 0.08661802 0.36943584 3 19 Zn
0.68177931 0.51201776 0.34702424 3 20 Zn
0.16045457 0.08647969 0.36960860 3 21 Zn
-0.04684414 0.51138751 0.34707595 3 22 Zn
0.81873681 0.07045273 0.37172868 3 23 Zn
0.81784554 0.60611187 0.39371650 3 24 Zn
0.64701850 0.34883203 0.32617784 2 25 O
0.65396210 0.83836293 0.32352951 2 26 O
0.98531539 0.34837140 0.32652606 2 27 O
0.98153023 0.83876343 0.32369384 2 28 O
0.31539376 0.34047602 0.32381746 2 29 O
0.31774564 0.83306063 0.32339153 2 30 O
0.48486436 0.09019054 0.32363455 2 31 O
0.48872380 0.59068572 0.32857868 2 32 O
0.15162646 0.09007138 0.32369216 2 33 O
0.14560481 0.58984801 0.32869287 2 34 O
0.81708365 0.09465394 0.32466334 2 35 O
0.81798834 0.57774583 0.31867355 2 36 O
0.81714996 0.39252543 0.30612297 3 37 Zn
0.81783957 0.93017484 0.30983501 3 38 Zn
0.15358529 0.42089741 0.30921497 3 39 Zn
0.15155454 0.92289335 0.31060460 3 40 Zn
0.47620589 0.42076475 0.30909577 3 41 Zn
0.48393344 0.92279573 0.31042413 3 42 Zn
0.64990093 0.17096129 0.31045522 3 43 Zn
0.65089519 0.68217455 0.30714632 3 44 Zn
0.31774194 0.17072953 0.30948841 3 45 Zn
0.31727704 0.67206091 0.30892762 3 46 Zn
0.98552714 0.17086561 0.31097992 3 47 Zn
0.98542703 0.68244908 0.30730738 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
0.16296596 0.59441818 0.36933848 1 133 Al
0.47158273 0.59426987 0.36908779 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 103
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.3994 D
Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5356 -118091.4355 -118091.4355 0.0363 -4.0445
Dipole moment in unit cell = 0.0000 -0.0000 -4.7005 D
Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 2 -118091.6215 -118091.5030 -118091.5031 0.0230 -4.1854
Dipole moment in unit cell = 0.0000 -0.0000 -5.5510 D
Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: 3 -118091.5386 -118091.4826 -118091.4826 0.0166 -4.1114
Dipole moment in unit cell = 0.0000 -0.0000 -5.7194 D
Electric field for dipole correction = -0.000000 0.000000 0.001581 Ry/Bohr/e
siesta: 4 -118091.5314 -118091.4846 -118091.4846 0.0156 -4.0934
Dipole moment in unit cell = 0.0000 -0.0000 -6.1491 D
Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e
siesta: 5 -118091.5253 -118091.5062 -118091.5062 0.0043 -4.0398
Dipole moment in unit cell = 0.0000 -0.0000 -6.0849 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: 6 -118091.5230 -118091.5131 -118091.5131 0.0017 -4.0585
Dipole moment in unit cell = 0.0000 -0.0000 -6.0372 D
Electric field for dipole correction = -0.000000 0.000000 0.001669 Ry/Bohr/e
siesta: 7 -118091.5232 -118091.5159 -118091.5160 0.0014 -4.0681
Dipole moment in unit cell = 0.0000 -0.0000 -6.0797 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 8 -118091.5226 -118091.5185 -118091.5185 0.0006 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -6.0793 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 9 -118091.5226 -118091.5187 -118091.5187 0.0006 -4.0610
Dipole moment in unit cell = 0.0000 -0.0000 -6.0707 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: 10 -118091.5228 -118091.5209 -118091.5209 0.0002 -4.0612
Dipole moment in unit cell = 0.0000 -0.0000 -6.0713 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5212
siesta: Atomic forces (eV/Ang):
1 0.013911 0.012169 -0.106565
2 0.005993 0.030585 0.027806
3 0.004702 0.123809 0.045057
4 0.126488 -0.097425 -0.126384
5 0.024757 -0.026927 0.095586
6 -0.139934 0.020691 -0.136734
7 0.037489 0.008116 -0.031171
8 -0.015297 -0.044581 -0.003781
9 0.035379 -0.038484 -0.082272
10 0.231888 0.039589 0.048214
11 -0.023162 0.010783 0.040605
12 -0.111519 0.038045 -0.064696
13 -0.118492 0.111746 0.084884
14 0.036519 0.033502 0.043736
15 0.018549 0.001281 -0.025156
16 -0.240227 0.144999 -0.025915
17 -0.008644 0.025398 -0.047182
18 -0.027063 -0.009166 -0.027062
19 0.009238 0.016778 0.022762
20 0.051862 -0.157689 -0.017149
21 -0.025736 0.050761 -0.011194
22 -0.014213 -0.161385 0.068154
23 -0.052925 -0.107038 0.008866
24 -0.049950 0.081140 -0.189627
25 0.027035 0.091546 0.044221
26 -0.029354 -0.009548 -0.024468
27 0.001602 0.042238 0.014307
28 0.027619 -0.049426 -0.024833
29 0.026628 0.062631 0.064207
30 -0.002113 -0.037092 0.044131
31 -0.090133 -0.029261 0.028112
32 -0.006185 0.004905 0.013657
33 0.026322 -0.017033 0.048568
34 0.006219 0.083423 0.068113
35 0.038757 -0.016017 0.048748
36 -0.023375 -0.006411 0.017752
37 -0.016781 -0.015239 0.064420
38 -0.008645 -0.035124 -0.088739
39 -0.052394 -0.147716 -0.071780
40 -0.030800 -0.048961 0.007744
41 -0.024511 -0.073784 0.054609
42 0.011399 -0.026088 0.035073
43 0.016100 0.033760 -0.017403
44 -0.069819 -0.010554 -0.077828
45 0.027709 0.008548 -0.032240
46 0.052571 -0.013086 0.051645
47 0.003253 0.003471 -0.017866
48 -0.038866 0.015827 -0.121138
49 -0.001714 0.016228 -0.718000
50 -0.006012 -0.075576 0.391050
51 -0.061527 0.316724 0.662159
52 -0.027787 -0.135822 0.490738
53 0.034366 0.308436 0.626431
54 0.035076 -0.137965 0.458889
55 0.063675 0.365372 0.863414
56 -0.092199 -0.168702 0.456729
57 -0.075466 0.361885 0.858825
58 0.092288 -0.181652 0.410412
59 0.011729 0.255424 0.509088
60 -0.003054 -0.334805 1.109582
61 0.007480 0.048539 0.079152
62 -0.003489 0.037476 -0.065579
63 -0.046908 0.008473 0.143951
64 -0.007683 0.001301 -0.316296
65 0.048379 0.001600 0.166485
66 0.021373 -0.003535 -0.311871
67 -0.010879 -0.391552 -0.228788
68 -0.013768 0.379075 -0.055810
69 0.124342 -0.391163 -0.385833
70 0.065400 0.387856 -0.155069
71 -0.117371 -0.366434 -0.389753
72 -0.049106 0.389039 -0.165805
73 -0.002065 0.013293 -0.060321
74 -0.001849 -0.013144 0.203321
75 0.014531 0.015024 -0.071875
76 0.014776 0.005916 0.147455
77 -0.007856 0.014767 -0.083447
78 -0.007254 0.004069 0.135395
79 0.000788 0.093128 0.097779
80 0.002998 -0.090091 0.043406
81 -0.003201 0.096815 0.104151
82 -0.014826 -0.085539 0.047686
83 0.002565 0.094885 0.117513
84 0.013365 -0.087412 0.058991
85 0.007951 -0.038654 0.098824
86 0.019970 0.116080 -0.006211
87 -0.004589 -0.031256 0.113307
88 -0.005048 0.107927 0.006045
89 -0.005478 -0.041579 0.100768
90 -0.017924 0.114688 -0.002084
91 0.007163 -0.054481 -0.172420
92 0.001769 0.024630 -0.100840
93 0.003087 -0.069849 -0.193019
94 0.002646 0.018408 -0.112483
95 -0.011016 -0.056923 -0.182080
96 -0.004938 0.027939 -0.100607
97 0.000864 0.040683 0.149274
98 0.001396 0.002857 0.188032
99 -0.002456 0.042490 0.152309
100 -0.003776 0.002450 0.194094
101 0.002133 0.041623 0.153349
102 0.004063 0.001978 0.195438
103 0.001577 -0.005847 0.051914
104 0.001696 -0.031933 0.013001
105 0.001018 -0.007350 0.044251
106 0.000509 -0.031965 0.009921
107 -0.002262 -0.006246 0.044465
108 -0.000993 -0.031480 0.012743
109 -0.001490 -0.170561 -0.159854
110 -0.002796 -0.164667 -0.189456
111 0.000935 -0.169730 -0.159623
112 0.002395 -0.164313 -0.188779
113 -0.000519 -0.168897 -0.161915
114 -0.000524 -0.163138 -0.193106
115 0.002181 0.045964 -0.209906
116 0.000049 0.091121 -0.204192
117 -0.002572 0.045777 -0.209312
118 -0.001568 0.089437 -0.205531
119 0.000077 0.044186 -0.209234
120 -0.000352 0.088884 -0.202288
121 0.000356 0.074004 -0.344556
122 0.000634 0.058994 -0.335967
123 -0.000077 0.075653 -0.338579
124 0.000184 0.059479 -0.332301
125 -0.000371 0.073392 -0.352568
126 -0.000572 0.057648 -0.347393
127 -0.000002 -0.028818 -0.205406
128 0.000206 -0.031391 -0.206968
129 0.000020 -0.029421 -0.210311
130 -0.000054 -0.031802 -0.209180
131 -0.000002 -0.027718 -0.197114
132 -0.000218 -0.029794 -0.195372
133 -0.058092 -0.013988 -0.050752
134 0.178597 -0.055387 -0.043946
----------------------------------------
Tot -0.245244 0.358744 -0.111667
----------------------------------------
Max 1.109582
Res 0.162102 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.240227 constrained
Stress-tensor-Voigt (kbar): -20.46 -17.10 -7.01 -0.05 -0.10 0.06
(Free)E + p*V (eV/cell) -118042.3654
Target enthalpy (eV/cell) -118091.5212
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 2.103 0.485 0.033 0.178 0.267 0.111 0.122 0.069 0.169
0.161 0.125 0.104 0.131 0.149
134 2.100 0.483 0.033 0.179 0.266 0.110 0.122 0.069 0.169
0.161 0.126 0.104 0.131 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.784 -0.008 1.711 1.843 1.676 -0.086 -0.103 -0.084
0.003 0.004 0.003 0.006 0.009
2 6.798 1.841 -0.030 1.683 1.907 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.603 1.925 1.718 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.006 0.007
4 6.753 1.805 -0.019 1.756 1.757 1.697 -0.097 -0.089 -0.082
0.008 0.006 0.005 0.003 0.005
5 6.795 1.842 -0.031 1.608 1.922 1.722 -0.062 -0.145 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.752 1.806 -0.019 1.757 1.754 1.696 -0.098 -0.089 -0.082
0.007 0.006 0.005 0.003 0.005
7 6.776 1.896 -0.056 1.733 1.754 1.735 -0.107 -0.106 -0.107
0.007 0.006 0.006 0.006 0.009
8 6.798 1.862 -0.038 1.679 1.892 1.680 -0.089 -0.145 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.759 1.784 -0.008 1.711 1.843 1.679 -0.086 -0.103 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.799 1.841 -0.030 1.683 1.907 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.797 1.841 -0.031 1.636 1.931 1.700 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.805 1.772 -0.008 1.759 1.795 1.712 -0.095 -0.077 -0.077
0.007 0.006 0.004 0.003 0.004
25 6.792 1.885 -0.053 1.731 1.767 1.738 -0.107 -0.110 -0.095
0.008 0.007 0.008 0.007 0.006
26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.796 1.886 -0.054 1.731 1.770 1.741 -0.108 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
28 6.806 1.859 -0.042 1.718 1.771 1.772 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.812 1.858 -0.042 1.755 1.770 1.741 -0.103 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.803 1.856 -0.040 1.718 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.799 1.861 -0.041 1.729 1.781 1.737 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.755 1.830 -0.027 1.786 1.694 1.733 -0.102 -0.083 -0.104
0.006 0.004 0.007 0.005 0.006
33 6.800 1.861 -0.041 1.729 1.783 1.735 -0.095 -0.111 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.756 1.830 -0.028 1.785 1.693 1.736 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.786 1.863 -0.040 1.718 1.776 1.729 -0.092 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.801 1.785 1.713 -0.123 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.844 1.859 -0.048 1.785 1.749 1.784 -0.110 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.763 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.770 1.740 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.760 1.762 1.757 -0.103 -0.106 -0.101
0.007 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.771 1.740 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.761 1.762 1.758 -0.104 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.762 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.744 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.809 1.857 -0.042 1.775 1.731 1.762 -0.104 -0.102 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.769 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.431 0.226 1.973 1.980 1.971 1.991 1.962 0.010
0.005 0.006 0.002 0.007 0.241 0.209 0.200
14 11.180 0.343 0.243 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
15 11.213 0.438 0.223 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.205 0.198
16 11.175 0.337 0.245 1.967 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.163 0.327 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.233 0.249
19 11.182 0.356 0.225 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
20 11.144 0.055 0.432 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.183 0.360 0.224 1.972 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.232 0.229 0.229
22 11.141 0.054 0.431 1.978 1.979 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.245
23 11.172 0.364 0.219 1.973 1.982 1.972 1.984 1.970 0.008
0.005 0.007 0.004 0.008 0.229 0.224 0.225
24 11.115 0.444 0.189 1.980 1.985 1.979 1.977 1.975 0.008
0.003 0.002 0.006 0.010 0.202 0.131 0.223
37 11.211 0.292 0.299 1.982 1.979 1.969 1.976 1.973 0.002
0.003 0.006 0.006 0.005 0.229 0.247 0.243
38 11.199 0.381 0.214 1.976 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.206 0.370 0.231 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.230 0.245
40 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
41 11.205 0.374 0.228 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.202 0.388 0.209 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.223 0.402 0.212 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.202 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
45 11.199 0.388 0.209 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.210 0.413 0.207 1.981 1.977 1.970 1.976 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.226 0.214
47 11.222 0.405 0.210 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.202 0.355 0.246 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.241 0.237 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.176 0.330 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.235 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.172 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.234 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0159
* Maximum dynamic memory allocated = 482 MB
siesta: ==============================
Begin CG move = 103
==============================
outcoor: Atomic coordinates (fractional):
0.49117607 0.44053190 0.37604519 2 1 O
0.48629033 0.91677261 0.37798775 2 2 O
0.98530578 0.15841635 0.38090315 2 3 O
0.99500666 0.65419509 0.37666388 2 4 O
0.65445170 0.15966092 0.38146969 2 5 O
0.64091016 0.65342068 0.37635114 2 6 O
0.81874967 0.43822632 0.37784717 2 7 O
0.81754955 0.90024465 0.38125946 2 8 O
0.14411937 0.44064400 0.37623979 2 9 O
0.14983914 0.91677589 0.37807016 2 10 O
0.32086711 0.18196442 0.37820705 2 11 O
0.31712908 0.66348913 0.37820623 2 12 O
0.64276418 0.32135102 0.37672873 3 13 Zn
0.65038679 0.83787061 0.36691820 3 14 Zn
0.99322029 0.31972189 0.37723667 3 15 Zn
0.98478106 0.83836178 0.36704079 3 16 Zn
0.31789681 0.34439172 0.36737217 3 17 Zn
0.31733955 0.84702056 0.36749971 3 18 Zn
0.48264484 0.08664508 0.36942278 3 19 Zn
0.68224584 0.51074087 0.34702262 3 20 Zn
0.16036553 0.08643457 0.36956741 3 21 Zn
-0.04667732 0.50979769 0.34708226 3 22 Zn
0.81837995 0.06973109 0.37174695 3 23 Zn
0.81794004 0.60663030 0.39305780 3 24 Zn
0.64713079 0.34902675 0.32605963 2 25 O
0.65408193 0.83801417 0.32352398 2 26 O
0.98557052 0.34759005 0.32639686 2 27 O
0.98147621 0.83824951 0.32364168 2 28 O
0.31458451 0.34125481 0.32374319 2 29 O
0.31768709 0.83229636 0.32344644 2 30 O
0.48415299 0.08992455 0.32373881 2 31 O
0.48738216 0.59086891 0.32837078 2 32 O
0.15211640 0.08976870 0.32376025 2 33 O
0.14654857 0.59042003 0.32849693 2 34 O
0.81723823 0.09412291 0.32477570 2 35 O
0.81804387 0.57717013 0.31871793 2 36 O
0.81741305 0.39208680 0.30617810 3 37 Zn
0.81759701 0.92994893 0.30971388 3 38 Zn
0.15267697 0.42064550 0.30915470 3 39 Zn
0.15168524 0.92226824 0.31075655 3 40 Zn
0.47607714 0.42050818 0.30912252 3 41 Zn
0.48387042 0.92285451 0.31057031 3 42 Zn
0.64977814 0.17125296 0.31041700 3 43 Zn
0.65184433 0.68210272 0.30705759 3 44 Zn
0.31764867 0.17083963 0.30944813 3 45 Zn
0.31793424 0.67184942 0.30892038 3 46 Zn
0.98592654 0.17110921 0.31098498 3 47 Zn
0.98517631 0.68263733 0.30714259 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
0.16312974 0.59459034 0.36889508 1 133 Al
0.47210250 0.59415189 0.36868174 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 104
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.9625 D
Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5521 -118091.6874 -118091.6875 0.0226 -4.0700
Dipole moment in unit cell = 0.0000 -0.0000 -6.4297 D
Electric field for dipole correction = -0.000000 0.000000 0.001777 Ry/Bohr/e
siesta: 2 -118091.5736 -118091.5249 -118091.5249 0.0143 -4.0193
Dipole moment in unit cell = 0.0000 -0.0000 -6.1971 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 3 -118091.5451 -118091.6078 -118091.6079 0.0116 -4.0451
Dipole moment in unit cell = 0.0000 -0.0000 -6.0855 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: 4 -118091.5445 -118091.5712 -118091.5713 0.0055 -4.0604
Dipole moment in unit cell = 0.0000 -0.0000 -5.9612 D
Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e
siesta: 5 -118091.5451 -118091.5546 -118091.5546 0.0028 -4.0764
Dipole moment in unit cell = 0.0000 -0.0000 -6.0815 D
Electric field for dipole correction = -0.000000 0.000000 0.001681 Ry/Bohr/e
siesta: 6 -118091.5429 -118091.5419 -118091.5419 0.0010 -4.0606
Dipole moment in unit cell = 0.0000 -0.0000 -6.0955 D
Electric field for dipole correction = -0.000000 0.000000 0.001685 Ry/Bohr/e
siesta: 7 -118091.5427 -118091.5412 -118091.5412 0.0009 -4.0587
Dipole moment in unit cell = 0.0000 -0.0000 -6.0514 D
Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e
siesta: 8 -118091.5429 -118091.5413 -118091.5413 0.0005 -4.0627
Dipole moment in unit cell = 0.0000 -0.0000 -6.0510 D
Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e
siesta: 9 -118091.5429 -118091.5413 -118091.5413 0.0005 -4.0628
Dipole moment in unit cell = 0.0000 -0.0000 -6.0557 D
Electric field for dipole correction = -0.000000 0.000000 0.001674 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5420
siesta: Atomic forces (eV/Ang):
1 0.023172 0.032334 -0.021310
2 0.005145 -0.015862 -0.021693
3 -0.132086 -0.259506 0.027934
4 -0.037733 -0.016442 -0.080627
5 0.057883 0.046725 0.110966
6 -0.018199 -0.012779 -0.060339
7 -0.065606 -0.000690 0.064001
8 -0.027131 -0.003779 0.082394
9 -0.022305 -0.004658 -0.064382
10 -0.171142 0.020907 -0.003360
11 0.002964 -0.035730 0.009441
12 0.231330 -0.168272 -0.092594
13 -0.141257 -0.080741 -0.067162
14 -0.105949 0.083052 -0.020225
15 0.149771 0.354034 0.076335
16 0.222988 0.023523 0.007829
17 -0.075744 0.031424 -0.043528
18 0.177163 -0.086778 -0.042871
19 -0.039425 0.059000 0.054319
20 -0.055776 -0.178479 -0.120977
21 0.009686 0.081444 0.027149
22 0.074526 -0.195240 -0.020051
23 0.060233 0.161937 0.031646
24 -0.006859 0.076982 -0.207992
25 0.008170 0.028954 0.068409
26 -0.031779 0.027896 -0.004080
27 -0.037552 0.045351 0.046330
28 -0.018485 0.053912 0.006406
29 0.095628 -0.055580 0.085346
30 0.033373 0.079406 0.039834
31 0.037524 0.058367 -0.004071
32 0.123866 -0.023889 0.043263
33 -0.042436 -0.012153 0.029024
34 -0.074284 0.018839 0.011392
35 0.014501 0.032643 0.018718
36 0.008972 0.017506 0.021133
37 -0.054175 0.038200 -0.039296
38 0.032778 0.011307 -0.043340
39 0.026970 -0.020002 -0.077814
40 -0.024592 0.050635 -0.022786
41 -0.022213 -0.010249 0.019540
42 -0.004475 -0.101630 0.022378
43 0.018926 -0.077282 0.024167
44 -0.195457 -0.054227 0.006210
45 0.026782 0.037177 -0.006881
46 -0.054847 -0.011289 -0.000561
47 -0.044183 -0.122904 0.003947
48 0.003503 -0.105592 0.031522
49 0.002613 0.010295 -0.683729
50 -0.006807 -0.079490 0.367164
51 -0.073633 0.311688 0.626476
52 -0.036041 -0.135219 0.518044
53 0.035825 0.298190 0.619238
54 0.043613 -0.130336 0.490716
55 0.064922 0.359318 0.882022
56 -0.077113 -0.167940 0.425758
57 -0.077915 0.357511 0.870071
58 0.078212 -0.184232 0.350985
59 0.013592 0.257467 0.511186
60 -0.001242 -0.331222 1.071790
61 0.012886 0.052679 0.071312
62 -0.006570 0.021933 -0.074374
63 -0.052230 -0.006542 0.140801
64 -0.023323 -0.000864 -0.308174
65 0.048734 -0.012927 0.168014
66 0.042881 -0.003148 -0.305567
67 -0.007268 -0.379338 -0.226098
68 -0.014432 0.370725 -0.044655
69 0.121638 -0.382401 -0.391007
70 0.083992 0.396668 -0.163636
71 -0.118908 -0.348198 -0.386654
72 -0.068104 0.391290 -0.170578
73 -0.002748 0.012744 -0.054085
74 -0.001210 -0.011655 0.204698
75 0.016051 0.017463 -0.069736
76 0.017690 0.005838 0.144212
77 -0.008604 0.016685 -0.082565
78 -0.010408 0.004033 0.134287
79 0.000068 0.091328 0.097000
80 0.003156 -0.088114 0.036641
81 -0.003584 0.094768 0.102695
82 -0.018020 -0.085541 0.050298
83 0.003405 0.091906 0.117063
84 0.016297 -0.086838 0.061030
85 0.009796 -0.036430 0.097374
86 0.021273 0.114451 -0.008073
87 -0.005006 -0.029900 0.112041
88 -0.004491 0.108857 0.009423
89 -0.006937 -0.039512 0.098089
90 -0.019811 0.112950 -0.003016
91 0.007272 -0.053928 -0.171684
92 0.004979 0.023348 -0.099758
93 0.003417 -0.070271 -0.192369
94 0.002465 0.016600 -0.114938
95 -0.011435 -0.055552 -0.180716
96 -0.007963 0.026064 -0.099730
97 0.000931 0.040345 0.149365
98 0.001336 0.002692 0.186877
99 -0.002875 0.041954 0.152904
100 -0.004110 0.002872 0.194051
101 0.002484 0.041144 0.154081
102 0.004466 0.002404 0.195211
103 0.001539 -0.005911 0.051821
104 0.001744 -0.031525 0.013899
105 0.001191 -0.007702 0.043776
106 0.001036 -0.031524 0.009837
107 -0.002397 -0.006486 0.044002
108 -0.001563 -0.031142 0.012611
109 -0.001772 -0.170766 -0.160150
110 -0.003155 -0.164715 -0.189024
111 0.001159 -0.169948 -0.159829
112 0.002816 -0.164371 -0.188483
113 -0.000462 -0.168738 -0.162483
114 -0.000581 -0.163145 -0.193005
115 0.002387 0.046478 -0.209829
116 0.000435 0.090802 -0.204387
117 -0.002785 0.046338 -0.209320
118 -0.001939 0.089053 -0.205667
119 0.000083 0.044642 -0.209050
120 -0.000365 0.088449 -0.201814
121 0.000438 0.073785 -0.344770
122 0.000738 0.059107 -0.336358
123 -0.000092 0.075434 -0.338743
124 0.000194 0.059613 -0.332588
125 -0.000422 0.073196 -0.352777
126 -0.000684 0.057754 -0.347793
127 0.000009 -0.028808 -0.205046
128 0.000212 -0.031324 -0.206627
129 0.000018 -0.029388 -0.209952
130 -0.000050 -0.031712 -0.208830
131 -0.000011 -0.027705 -0.196750
132 -0.000228 -0.029730 -0.195033
133 0.017746 -0.060156 -0.049792
134 -0.246690 0.133148 0.004971
----------------------------------------
Tot -0.296082 0.377416 0.046282
----------------------------------------
Max 1.071790
Res 0.163291 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.354034 constrained
Stress-tensor-Voigt (kbar): -20.33 -17.22 -7.24 0.06 -0.17 0.11
(Free)E + p*V (eV/cell) -118042.1386
Target enthalpy (eV/cell) -118091.5420
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 2.100 0.482 0.033 0.178 0.267 0.110 0.122 0.069 0.169
0.160 0.126 0.105 0.132 0.148
134 2.104 0.486 0.033 0.179 0.266 0.109 0.122 0.069 0.171
0.160 0.126 0.105 0.131 0.147
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.785 -0.009 1.713 1.844 1.678 -0.087 -0.103 -0.086
0.003 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.790 1.842 -0.030 1.601 1.923 1.721 -0.060 -0.144 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.755 1.805 -0.019 1.756 1.759 1.699 -0.098 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
5 6.792 1.843 -0.031 1.604 1.920 1.723 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.756 1.806 -0.020 1.757 1.759 1.700 -0.099 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.780 1.896 -0.057 1.734 1.758 1.736 -0.108 -0.107 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.800 1.862 -0.039 1.680 1.892 1.680 -0.089 -0.144 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.757 1.784 -0.008 1.710 1.843 1.678 -0.086 -0.103 -0.086
0.003 0.004 0.003 0.006 0.009
10 6.797 1.842 -0.030 1.684 1.905 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.842 -0.031 1.635 1.930 1.701 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.798 1.771 -0.007 1.754 1.796 1.705 -0.094 -0.077 -0.074
0.007 0.006 0.004 0.003 0.003
25 6.792 1.885 -0.053 1.730 1.771 1.736 -0.107 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.798 1.887 -0.055 1.730 1.773 1.741 -0.108 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.720 1.771 1.772 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.814 1.858 -0.042 1.758 1.771 1.740 -0.104 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.798 1.861 -0.041 1.728 1.779 1.738 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.757 1.828 -0.026 1.786 1.695 1.735 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
33 6.799 1.861 -0.041 1.728 1.782 1.736 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.757 1.828 -0.027 1.785 1.695 1.737 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.718 1.773 1.729 -0.092 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.799 1.786 1.713 -0.123 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.784 1.749 1.783 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.760 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.760 1.762 1.758 -0.103 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.755 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.044 1.781 1.744 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.042 1.774 1.734 1.761 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.214 0.435 0.225 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.207 0.200
14 11.179 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
15 11.211 0.436 0.225 1.974 1.980 1.970 1.991 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.206 0.198
16 11.177 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.249
17 11.155 0.347 0.234 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.162 0.323 0.260 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.249
19 11.184 0.357 0.224 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.229
20 11.140 0.046 0.438 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.138 0.046 0.435 1.978 1.979 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.242 0.246
23 11.175 0.368 0.217 1.973 1.981 1.973 1.984 1.970 0.007
0.005 0.007 0.004 0.008 0.228 0.224 0.225
24 11.118 0.444 0.190 1.980 1.986 1.978 1.978 1.975 0.008
0.003 0.002 0.006 0.010 0.203 0.133 0.223
37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.229 0.247 0.244
38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.203 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.245
40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.203 0.370 0.230 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.203 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.226 0.409 0.208 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.201 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.213
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.203 0.401 0.211 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.225 0.215
47 11.223 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.199 0.352 0.247 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 484 MB
siesta: ==============================
Begin CG move = 104
==============================
outcoor: Atomic coordinates (fractional):
0.49103319 0.44053463 0.37610980 2 1 O
0.48626091 0.91672819 0.37796760 2 2 O
0.98525985 0.15829064 0.38087449 2 3 O
0.99491043 0.65424084 0.37675135 2 4 O
0.65445383 0.15966328 0.38142174 2 5 O
0.64096192 0.65338122 0.37643544 2 6 O
0.81858138 0.43827019 0.37786512 2 7 O
0.81760549 0.90030104 0.38124019 2 8 O
0.14406711 0.44066721 0.37629059 2 9 O
0.14968402 0.91677043 0.37805550 2 10 O
0.32087545 0.18192605 0.37818439 2 11 O
0.31724179 0.66335524 0.37824190 2 12 O
0.64267418 0.32125439 0.37661285 3 13 Zn
0.65036788 0.83789526 0.36690803 3 14 Zn
0.99327247 0.31980286 0.37718452 3 15 Zn
0.98500272 0.83822616 0.36706186 3 16 Zn
0.31783861 0.34443367 0.36739218 3 17 Zn
0.31738227 0.84698889 0.36749695 3 18 Zn
0.48261302 0.08664076 0.36942487 3 19 Zn
0.68217120 0.51094516 0.34702288 3 20 Zn
0.16037977 0.08644179 0.36957400 3 21 Zn
-0.04670401 0.51005204 0.34708125 3 22 Zn
0.81843704 0.06984654 0.37174403 3 23 Zn
0.81792492 0.60654736 0.39316318 3 24 Zn
0.64711282 0.34899560 0.32607854 2 25 O
0.65406276 0.83806997 0.32352486 2 26 O
0.98552970 0.34771506 0.32641753 2 27 O
0.98148485 0.83833173 0.32365003 2 28 O
0.31471398 0.34113021 0.32375507 2 29 O
0.31769646 0.83241864 0.32343765 2 30 O
0.48426680 0.08996710 0.32372213 2 31 O
0.48759680 0.59083960 0.32840404 2 32 O
0.15203802 0.08981712 0.32374936 2 33 O
0.14639758 0.59032851 0.32852828 2 34 O
0.81721350 0.09420787 0.32475772 2 35 O
0.81803499 0.57726224 0.31871083 2 36 O
0.81737096 0.39215697 0.30616928 3 37 Zn
0.81763582 0.92998508 0.30973326 3 38 Zn
0.15282229 0.42068580 0.30916434 3 39 Zn
0.15166433 0.92236825 0.31073224 3 40 Zn
0.47609774 0.42054923 0.30911824 3 41 Zn
0.48388050 0.92284510 0.31054692 3 42 Zn
0.64979779 0.17120629 0.31042311 3 43 Zn
0.65169248 0.68211421 0.30707178 3 44 Zn
0.31766359 0.17082201 0.30945457 3 45 Zn
0.31782910 0.67188325 0.30892154 3 46 Zn
0.98586264 0.17107024 0.31098417 3 47 Zn
0.98521642 0.68260722 0.30716895 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
0.16310354 0.59456280 0.36896602 1 133 Al
0.47201934 0.59417076 0.36874670 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 105
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.0649 D
Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5437 -118091.5177 -118091.5178 0.0021 -4.0616
Dipole moment in unit cell = 0.0000 -0.0000 -6.0357 D
Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e
siesta: 2 -118091.5446 -118091.5434 -118091.5435 0.0023 -4.0656
Dipole moment in unit cell = 0.0000 -0.0000 -6.0513 D
Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e
siesta: 3 -118091.5438 -118091.5306 -118091.5306 0.0011 -4.0635
Dipole moment in unit cell = 0.0000 -0.0000 -6.0720 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: 4 -118091.5434 -118091.5402 -118091.5402 0.0004 -4.0602
Dipole moment in unit cell = 0.0000 -0.0000 -6.0708 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5404
siesta: Atomic forces (eV/Ang):
1 0.021712 0.029956 -0.035535
2 0.005465 -0.008024 -0.014936
3 -0.112316 -0.199254 0.028425
4 -0.012071 -0.028327 -0.089497
5 0.052090 0.036384 0.107228
6 -0.036212 -0.006525 -0.074322
7 -0.047996 -0.000957 0.049164
8 -0.025212 -0.009090 0.068047
9 -0.014376 -0.009899 -0.069299
10 -0.109763 0.023625 0.003537
11 -0.000699 -0.028551 0.014506
12 0.178179 -0.135074 -0.085723
13 -0.134206 -0.049562 -0.075283
14 -0.082053 0.073925 -0.016041
15 0.128664 0.293386 0.063952
16 0.147193 0.043823 0.012721
17 -0.067234 0.031589 -0.043576
18 0.144664 -0.076942 -0.039572
19 -0.032950 0.052656 0.049971
20 -0.036132 -0.172006 -0.104472
21 0.005017 0.077635 0.021814
22 0.065233 -0.193469 -0.015530
23 0.041101 0.111831 0.028588
24 -0.013514 0.082139 -0.234156
25 0.010884 0.038135 0.064805
26 -0.030877 0.023371 -0.006981
27 -0.031890 0.043552 0.040463
28 -0.012571 0.039190 0.001555
29 0.085817 -0.039839 0.080950
30 0.028269 0.062034 0.040645
31 0.018712 0.045180 0.000813
32 0.101319 -0.018658 0.040578
33 -0.032360 -0.013642 0.031857
34 -0.060616 0.027995 0.016294
35 0.018582 0.024219 0.023177
36 0.004376 0.014626 0.020620
37 -0.048399 0.031404 -0.024868
38 0.022669 0.000173 -0.054305
39 0.017570 -0.044227 -0.080474
40 -0.020900 0.028437 -0.017549
41 -0.021330 -0.016962 0.024757
42 -0.004467 -0.090243 0.033663
43 0.018714 -0.060722 0.019297
44 -0.164838 -0.051293 -0.009020
45 0.027131 0.032733 -0.010290
46 -0.036936 -0.015747 0.010055
47 -0.037488 -0.102795 0.000974
48 -0.002273 -0.089352 0.009884
49 0.002042 0.010749 -0.689062
50 -0.006797 -0.078370 0.370987
51 -0.072392 0.311799 0.631084
52 -0.035132 -0.134302 0.514097
53 0.036355 0.298686 0.619787
54 0.042808 -0.130639 0.486185
55 0.064994 0.359671 0.879430
56 -0.078750 -0.167722 0.429873
57 -0.078108 0.357765 0.868627
58 0.079405 -0.183672 0.359615
59 0.013614 0.257038 0.510809
60 -0.001767 -0.331069 1.076549
61 0.012075 0.052089 0.072502
62 -0.006126 0.024268 -0.072785
63 -0.051517 -0.004267 0.141237
64 -0.021124 -0.000566 -0.308618
65 0.048757 -0.010756 0.167889
66 0.039886 -0.003171 -0.305655
67 -0.007790 -0.380915 -0.226098
68 -0.014313 0.371808 -0.046194
69 0.122098 -0.383597 -0.389899
70 0.081405 0.395180 -0.162147
71 -0.118736 -0.350786 -0.386849
72 -0.065499 0.390704 -0.169753
73 -0.002693 0.012850 -0.054747
74 -0.001257 -0.011819 0.204485
75 0.015934 0.017137 -0.069885
76 0.017387 0.005813 0.144489
77 -0.008568 0.016441 -0.082585
78 -0.010110 0.003989 0.134296
79 0.000214 0.091368 0.097100
80 0.003155 -0.088249 0.037570
81 -0.003608 0.094974 0.103002
82 -0.017705 -0.085419 0.049938
83 0.003360 0.092178 0.117269
84 0.016032 -0.086743 0.060771
85 0.009585 -0.036732 0.097575
86 0.021110 0.114694 -0.007705
87 -0.004947 -0.030091 0.112266
88 -0.004540 0.108733 0.009082
89 -0.006769 -0.039794 0.098475
90 -0.019579 0.113201 -0.002769
91 0.007266 -0.054007 -0.171773
92 0.004539 0.023471 -0.099885
93 0.003380 -0.070183 -0.192468
94 0.002491 0.016810 -0.114615
95 -0.011392 -0.055710 -0.180877
96 -0.007555 0.026275 -0.099832
97 0.000914 0.040424 0.149395
98 0.001335 0.002723 0.187014
99 -0.002821 0.042033 0.152858
100 -0.004077 0.002824 0.194093
101 0.002461 0.041224 0.154033
102 0.004442 0.002366 0.195254
103 0.001549 -0.005933 0.051871
104 0.001736 -0.031616 0.013839
105 0.001186 -0.007677 0.043858
106 0.000968 -0.031601 0.009879
107 -0.002405 -0.006472 0.044077
108 -0.001490 -0.031191 0.012663
109 -0.001733 -0.170714 -0.160142
110 -0.003105 -0.164688 -0.189103
111 0.001126 -0.169892 -0.159833
112 0.002760 -0.164340 -0.188543
113 -0.000471 -0.168736 -0.162452
114 -0.000578 -0.163129 -0.193045
115 0.002359 0.046385 -0.209866
116 0.000389 0.090841 -0.204379
117 -0.002754 0.046240 -0.209345
118 -0.001894 0.089095 -0.205666
119 0.000081 0.044556 -0.209096
120 -0.000364 0.088502 -0.201896
121 0.000422 0.073866 -0.344393
122 0.000706 0.059148 -0.335946
123 -0.000094 0.075522 -0.338367
124 0.000194 0.059646 -0.332181
125 -0.000426 0.073291 -0.352395
126 -0.000674 0.057798 -0.347383
127 0.000009 -0.028865 -0.205508
128 0.000210 -0.031392 -0.207094
129 0.000018 -0.029448 -0.210414
130 -0.000049 -0.031782 -0.209295
131 -0.000012 -0.027762 -0.197213
132 -0.000227 -0.029798 -0.195499
133 0.006098 -0.053101 -0.052136
134 -0.179931 0.103702 -0.005183
----------------------------------------
Tot -0.269344 0.348002 -0.049838
----------------------------------------
Max 1.076549
Res 0.161277 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.293386 constrained
Stress-tensor-Voigt (kbar): -20.35 -17.21 -7.22 0.04 -0.16 0.11
(Free)E + p*V (eV/cell) -118042.1620
Target enthalpy (eV/cell) -118091.5404
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 2.101 0.482 0.033 0.178 0.267 0.110 0.122 0.069 0.169
0.160 0.126 0.105 0.132 0.148
134 2.104 0.486 0.033 0.179 0.266 0.110 0.122 0.069 0.170
0.160 0.126 0.105 0.131 0.147
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.785 -0.009 1.713 1.844 1.677 -0.087 -0.103 -0.085
0.003 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.791 1.842 -0.030 1.602 1.923 1.721 -0.061 -0.144 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.755 1.805 -0.019 1.756 1.759 1.699 -0.098 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
5 6.792 1.843 -0.031 1.605 1.920 1.722 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.755 1.806 -0.020 1.757 1.758 1.699 -0.099 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.779 1.896 -0.057 1.734 1.758 1.736 -0.108 -0.107 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.800 1.862 -0.039 1.680 1.892 1.681 -0.089 -0.144 -0.073
0.007 0.006 0.005 0.006 0.006
9 6.758 1.784 -0.008 1.710 1.843 1.678 -0.086 -0.103 -0.085
0.003 0.004 0.003 0.006 0.009
10 6.798 1.841 -0.030 1.684 1.906 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.842 -0.031 1.635 1.930 1.701 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.799 1.771 -0.007 1.755 1.796 1.706 -0.094 -0.077 -0.074
0.007 0.006 0.004 0.003 0.003
25 6.792 1.885 -0.053 1.730 1.770 1.736 -0.107 -0.110 -0.095
0.009 0.007 0.008 0.007 0.006
26 6.808 1.859 -0.043 1.719 1.771 1.773 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.798 1.887 -0.054 1.730 1.773 1.741 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.720 1.771 1.772 -0.091 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.813 1.858 -0.042 1.758 1.771 1.740 -0.104 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.720 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.798 1.861 -0.041 1.728 1.779 1.738 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.756 1.828 -0.027 1.786 1.695 1.735 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
33 6.799 1.861 -0.041 1.729 1.782 1.736 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.756 1.829 -0.027 1.785 1.695 1.737 -0.102 -0.083 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.718 1.774 1.729 -0.092 -0.109 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.820 1.890 -0.062 1.799 1.786 1.713 -0.123 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.784 1.749 1.783 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.760 1.763 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.771 1.741 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.760 1.762 1.758 -0.103 -0.106 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.755 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.781 1.744 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.765 1.762 -0.100 -0.109 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.810 1.856 -0.042 1.774 1.733 1.762 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.434 0.225 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.207 0.200
14 11.179 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
15 11.211 0.436 0.225 1.974 1.980 1.970 1.991 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.206 0.198
16 11.177 0.340 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.249
17 11.155 0.347 0.234 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.162 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.233 0.249
19 11.184 0.357 0.224 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.229
20 11.141 0.047 0.437 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.184 0.361 0.223 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.139 0.047 0.435 1.978 1.979 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.246
23 11.174 0.367 0.218 1.973 1.981 1.973 1.984 1.970 0.007
0.005 0.007 0.004 0.008 0.228 0.224 0.225
24 11.117 0.444 0.190 1.980 1.986 1.979 1.978 1.975 0.008
0.003 0.002 0.006 0.010 0.203 0.132 0.223
37 11.211 0.289 0.301 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.229 0.247 0.244
38 11.199 0.381 0.214 1.977 1.978 1.976 1.980 1.976 0.006
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.203 0.364 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.245
40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.204 0.371 0.230 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.203 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.225 0.408 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.201 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.237 0.213
45 11.199 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.204 0.403 0.211 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.225 0.215
47 11.223 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.200 0.353 0.247 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.213
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.175 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 39. Mean atomic displacement = 0.0134
* Maximum dynamic memory allocated = 484 MB
siesta: ==============================
Begin CG move = 105
==============================
outcoor: Atomic coordinates (fractional):
0.49177483 0.44066150 0.37578855 2 1 O
0.48641894 0.91688548 0.37803964 2 2 O
0.98485999 0.15791769 0.38103063 2 3 O
0.99526708 0.65390931 0.37627176 2 4 O
0.65472324 0.15982153 0.38174749 2 5 O
0.64054159 0.65352374 0.37598615 2 6 O
0.81906128 0.43807374 0.37783967 2 7 O
0.81722574 0.90001208 0.38139809 2 8 O
0.14421893 0.44051973 0.37599336 2 9 O
0.14977583 0.91690381 0.37812347 2 10 O
0.32083520 0.18196170 0.37829923 2 11 O
0.31770170 0.66331549 0.37799315 2 12 O
0.64235012 0.32144771 0.37703877 3 13 Zn
0.65001161 0.83812989 0.36693526 3 14 Zn
0.99373244 0.32080783 0.37748186 3 15 Zn
0.98481991 0.83902289 0.36698334 3 16 Zn
0.31773366 0.34439640 0.36725751 3 17 Zn
0.31796928 0.84677104 0.36746627 3 18 Zn
0.48257605 0.08690369 0.36946971 3 19 Zn
0.68230461 0.50925389 0.34690889 3 20 Zn
0.16034425 0.08676991 0.36956871 3 21 Zn
-0.04623816 0.50804218 0.34706889 3 22 Zn
0.81840702 0.06985932 0.37178771 3 23 Zn
0.81791880 0.60729103 0.39244892 3 24 Zn
0.64724969 0.34930868 0.32606576 2 25 O
0.65398147 0.83793400 0.32351345 2 26 O
0.98553776 0.34736964 0.32637075 2 27 O
0.98137976 0.83815340 0.32361518 2 28 O
0.31460638 0.34149103 0.32379050 2 29 O
0.31780669 0.83217082 0.32352002 2 30 O
0.48386871 0.08999016 0.32379602 2 31 O
0.48719929 0.59088145 0.32830227 2 32 O
0.15220801 0.08954193 0.32383145 2 33 O
0.14673422 0.59085884 0.32840866 2 34 O
0.81742118 0.09394818 0.32486144 2 35 O
0.81809730 0.57692682 0.31876418 2 36 O
0.81729627 0.39199529 0.30618103 3 37 Zn
0.81758723 0.92982767 0.30958977 3 38 Zn
0.15228015 0.42030445 0.30903520 3 39 Zn
0.15164405 0.92206223 0.31081969 3 40 Zn
0.47589344 0.42029095 0.30916372 3 41 Zn
0.48381247 0.92246812 0.31068566 3 42 Zn
0.64981192 0.17112920 0.31041719 3 43 Zn
0.65147526 0.68182624 0.30699989 3 44 Zn
0.31774343 0.17105079 0.30941524 3 45 Zn
0.31809174 0.67166217 0.30892734 3 46 Zn
0.98594179 0.17076453 0.31098877 3 47 Zn
0.98502868 0.68232504 0.30706422 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
0.16325086 0.59443733 0.36859917 1 133 Al
0.47142067 0.59456865 0.36845673 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 106
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1924 D
Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5690 -118091.7210 -118091.7211 0.0335 -4.0562
Dipole moment in unit cell = 0.0000 -0.0000 -5.9438 D
Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e
siesta: 2 -118091.5802 -118091.5615 -118091.5615 0.0094 -4.0692
Dipole moment in unit cell = 0.0000 -0.0000 -6.0328 D
Electric field for dipole correction = -0.000000 0.000000 0.001667 Ry/Bohr/e
siesta: 3 -118091.5698 -118091.6163 -118091.6163 0.0110 -4.0645
Dipole moment in unit cell = 0.0000 -0.0000 -6.1990 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 4 -118091.5657 -118091.5713 -118091.5714 0.0023 -4.0501
Dipole moment in unit cell = 0.0000 -0.0000 -6.2046 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: 5 -118091.5656 -118091.5697 -118091.5697 0.0021 -4.0497
Dipole moment in unit cell = 0.0000 -0.0000 -6.1295 D
Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e
siesta: 6 -118091.5657 -118091.5651 -118091.5651 0.0007 -4.0598
Dipole moment in unit cell = 0.0000 -0.0000 -6.1370 D
Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e
siesta: 7 -118091.5656 -118091.5649 -118091.5649 0.0006 -4.0588
Dipole moment in unit cell = 0.0000 -0.0000 -6.1500 D
Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e
siesta: 8 -118091.5655 -118091.5646 -118091.5646 0.0004 -4.0565
Dipole moment in unit cell = 0.0000 -0.0000 -6.1430 D
Electric field for dipole correction = -0.000000 0.000000 0.001698 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5650
siesta: Atomic forces (eV/Ang):
1 -0.055709 0.066472 0.006483
2 -0.035977 0.041322 -0.013705
3 -0.024565 0.116279 0.007130
4 -0.032272 0.016517 -0.050187
5 0.008824 0.012706 0.102484
6 -0.005551 -0.020607 -0.015806
7 -0.090313 -0.020057 0.087628
8 0.015968 0.005327 0.061874
9 0.024749 0.050171 -0.009599
10 -0.037431 -0.005668 -0.049127
11 0.006849 0.032673 -0.006290
12 -0.057840 -0.127455 -0.022338
13 -0.099795 -0.109794 0.045365
14 0.003030 0.016247 -0.033311
15 0.043356 -0.239783 0.208239
16 0.171977 -0.069495 0.011436
17 0.002245 -0.012204 -0.006603
18 -0.024021 0.024052 0.001007
19 0.016502 0.028507 0.068918
20 -0.130484 -0.214170 -0.006910
21 -0.023031 0.020859 0.045819
22 -0.012769 -0.278205 -0.073518
23 0.013797 0.075822 0.028138
24 -0.023091 0.044388 0.068610
25 -0.024003 -0.074052 0.020119
26 -0.006219 0.015196 -0.024202
27 -0.020395 0.002119 0.012013
28 -0.026115 0.041054 -0.019874
29 0.028039 -0.076077 0.043480
30 0.009387 0.067281 0.017435
31 0.080416 0.052410 -0.021707
32 0.106249 -0.033695 -0.013313
33 -0.023620 0.030082 -0.005963
34 -0.059383 -0.050457 -0.035007
35 -0.033137 0.030903 -0.007307
36 0.022633 0.021451 0.018607
37 -0.015346 0.062285 -0.091151
38 0.022582 0.027776 0.044216
39 0.095973 0.037612 -0.018950
40 -0.017288 0.069701 -0.020050
41 0.017586 0.051319 -0.023781
42 0.008719 -0.011833 0.004101
43 0.020507 -0.083062 0.048739
44 -0.125925 -0.029064 0.091094
45 -0.010250 -0.023102 0.020504
46 -0.076044 0.029680 -0.016606
47 -0.033702 -0.077454 0.012365
48 -0.007122 -0.073423 0.140200
49 0.007953 0.005978 -0.686232
50 -0.006252 -0.077216 0.331265
51 -0.074970 0.306402 0.598533
52 -0.037640 -0.133418 0.526904
53 0.032000 0.291791 0.630775
54 0.044127 -0.127324 0.507647
55 0.067174 0.358532 0.890497
56 -0.074655 -0.170581 0.396201
57 -0.077191 0.356969 0.874695
58 0.076572 -0.189535 0.308458
59 0.010957 0.266030 0.513114
60 -0.002312 -0.332135 1.064536
61 0.012642 0.054988 0.064671
62 -0.008685 0.019921 -0.074288
63 -0.051523 -0.019413 0.143158
64 -0.027616 -0.000532 -0.307593
65 0.048523 -0.022591 0.167952
66 0.049085 0.008694 -0.308109
67 0.003008 -0.377624 -0.234522
68 -0.011971 0.372152 -0.039644
69 0.110959 -0.384632 -0.396995
70 0.093469 0.397552 -0.163443
71 -0.119818 -0.343804 -0.386461
72 -0.079891 0.392677 -0.168647
73 -0.002604 0.013007 -0.051516
74 -0.000775 -0.011966 0.204573
75 0.016097 0.019714 -0.069336
76 0.018135 0.004735 0.142638
77 -0.008773 0.018582 -0.081735
78 -0.011375 0.001692 0.135846
79 -0.001463 0.091018 0.099466
80 0.002510 -0.087817 0.032286
81 -0.002494 0.094508 0.105016
82 -0.019442 -0.085429 0.050817
83 0.003712 0.090969 0.117207
84 0.018300 -0.086540 0.060584
85 0.010286 -0.036834 0.096419
86 0.020921 0.114716 -0.008426
87 -0.004758 -0.030766 0.110800
88 -0.003467 0.110479 0.010693
89 -0.007671 -0.039238 0.097199
90 -0.020469 0.113030 -0.002887
91 0.007374 -0.053335 -0.173473
92 0.006528 0.022145 -0.099060
93 0.002642 -0.069518 -0.192604
94 0.002077 0.015421 -0.115888
95 -0.010737 -0.054269 -0.180743
96 -0.009112 0.024832 -0.098506
97 0.000871 0.040636 0.149696
98 0.001112 0.002323 0.186446
99 -0.002975 0.042127 0.153497
100 -0.004040 0.002753 0.194229
101 0.002680 0.041201 0.154359
102 0.004627 0.002335 0.194958
103 0.001711 -0.006186 0.052097
104 0.001830 -0.031291 0.014035
105 0.001114 -0.008095 0.043893
106 0.001200 -0.031276 0.009515
107 -0.002494 -0.006768 0.044441
108 -0.001864 -0.030885 0.012392
109 -0.001773 -0.171063 -0.160358
110 -0.003207 -0.164428 -0.188955
111 0.001274 -0.170235 -0.160067
112 0.003019 -0.163997 -0.188631
113 -0.000580 -0.168885 -0.162849
114 -0.000738 -0.162866 -0.193064
115 0.002348 0.046491 -0.210124
116 0.000540 0.090835 -0.204525
117 -0.002874 0.046340 -0.209444
118 -0.002109 0.088989 -0.205679
119 0.000210 0.044614 -0.209276
120 -0.000295 0.088421 -0.201618
121 0.000440 0.073934 -0.343911
122 0.000743 0.059214 -0.335587
123 -0.000070 0.075585 -0.337840
124 0.000226 0.059739 -0.331765
125 -0.000460 0.073374 -0.351875
126 -0.000732 0.057852 -0.347009
127 0.000013 -0.028957 -0.206043
128 0.000208 -0.031458 -0.207639
129 0.000021 -0.029530 -0.210950
130 -0.000041 -0.031837 -0.209832
131 -0.000018 -0.027847 -0.197743
132 -0.000234 -0.029860 -0.196045
133 0.067925 0.045013 -0.020519
134 0.089574 -0.033028 -0.047232
----------------------------------------
Tot -0.265445 -0.054146 0.643522
----------------------------------------
Max 1.064536
Res 0.159670 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.278205 constrained
Stress-tensor-Voigt (kbar): -20.47 -17.00 -7.52 0.05 -0.21 0.15
(Free)E + p*V (eV/cell) -118041.9443
Target enthalpy (eV/cell) -118091.5651
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 2.097 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.170
0.160 0.126 0.105 0.133 0.148
134 2.098 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.169
0.160 0.126 0.105 0.133 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.785 -0.009 1.712 1.845 1.678 -0.086 -0.103 -0.086
0.003 0.004 0.003 0.006 0.009
2 6.797 1.841 -0.030 1.683 1.904 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.787 1.843 -0.030 1.601 1.922 1.719 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.756 1.804 -0.019 1.756 1.762 1.698 -0.099 -0.089 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.790 1.844 -0.031 1.603 1.918 1.723 -0.062 -0.144 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.756 1.806 -0.020 1.757 1.762 1.698 -0.099 -0.089 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.782 1.896 -0.057 1.735 1.761 1.736 -0.108 -0.107 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.798 1.863 -0.039 1.681 1.889 1.679 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.006
9 6.761 1.785 -0.009 1.713 1.844 1.680 -0.087 -0.103 -0.087
0.003 0.004 0.003 0.006 0.009
10 6.795 1.842 -0.030 1.684 1.904 1.669 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.929 1.700 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.803 1.773 -0.008 1.755 1.797 1.709 -0.094 -0.077 -0.075
0.007 0.006 0.004 0.003 0.003
25 6.794 1.886 -0.054 1.731 1.773 1.736 -0.107 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.719 1.771 1.772 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.799 1.887 -0.055 1.730 1.774 1.742 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.721 1.770 1.772 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.815 1.858 -0.042 1.760 1.771 1.741 -0.104 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.805 1.855 -0.040 1.723 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.759 1.827 -0.026 1.787 1.698 1.737 -0.102 -0.084 -0.105
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.728 1.781 1.736 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.758 1.827 -0.026 1.785 1.697 1.738 -0.102 -0.084 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.718 1.771 1.729 -0.092 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.819 1.889 -0.061 1.797 1.788 1.713 -0.123 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.765 1.760 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.772 1.740 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.781 1.745 1.774 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.774 1.734 1.761 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.436 0.225 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.206 0.200
14 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.213 0.439 0.224 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.204 0.198
16 11.178 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.162 0.324 0.260 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.185 0.358 0.223 1.973 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
20 11.136 0.039 0.440 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.185 0.362 0.223 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.135 0.036 0.441 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.246
23 11.175 0.367 0.218 1.973 1.981 1.973 1.984 1.970 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.226
24 11.120 0.442 0.192 1.979 1.986 1.978 1.978 1.974 0.008
0.003 0.002 0.006 0.010 0.204 0.134 0.224
37 11.211 0.288 0.302 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.230 0.247 0.243
38 11.200 0.381 0.214 1.977 1.978 1.975 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.203 0.363 0.235 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.202 0.369 0.231 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.203 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.229 0.412 0.207 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.200 0.356 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.213
45 11.201 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.398 0.212 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.224 0.215
47 11.224 0.408 0.208 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.198 0.352 0.246 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.235 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 485 MB
siesta: ==============================
Begin CG move = 106
==============================
outcoor: Atomic coordinates (fractional):
0.49296147 0.44086449 0.37527455 2 1 O
0.48667179 0.91713716 0.37815491 2 2 O
0.98422023 0.15732097 0.38128046 2 3 O
0.99583772 0.65337887 0.37550440 2 4 O
0.65515430 0.16007474 0.38226871 2 5 O
0.63986907 0.65375177 0.37526728 2 6 O
0.81982911 0.43775941 0.37779897 2 7 O
0.81661814 0.89954974 0.38165074 2 8 O
0.14446184 0.44028375 0.37551778 2 9 O
0.14992272 0.91711722 0.37823223 2 10 O
0.32077079 0.18201873 0.37848297 2 11 O
0.31843756 0.66325191 0.37759515 2 12 O
0.64183163 0.32175703 0.37772024 3 13 Zn
0.64944158 0.83850529 0.36697882 3 14 Zn
0.99446839 0.32241577 0.37795760 3 15 Zn
0.98452741 0.84029764 0.36685770 3 16 Zn
0.31756575 0.34433676 0.36704204 3 17 Zn
0.31890851 0.84642247 0.36741717 3 18 Zn
0.48251690 0.08732439 0.36954145 3 19 Zn
0.68251807 0.50654787 0.34672651 3 20 Zn
0.16028742 0.08729491 0.36956026 3 21 Zn
-0.04549280 0.50482639 0.34704912 3 22 Zn
0.81835898 0.06987976 0.37185760 3 23 Zn
0.81790901 0.60848091 0.39130609 3 24 Zn
0.64746869 0.34980959 0.32604532 2 25 O
0.65385142 0.83771646 0.32349518 2 26 O
0.98555066 0.34681698 0.32629592 2 27 O
0.98121161 0.83786806 0.32355942 2 28 O
0.31443422 0.34206835 0.32384719 2 29 O
0.31798308 0.83177432 0.32365179 2 30 O
0.48323176 0.09002704 0.32391425 2 31 O
0.48656327 0.59094840 0.32813944 2 32 O
0.15247999 0.08910162 0.32396281 2 33 O
0.14727284 0.59170736 0.32821727 2 34 O
0.81775347 0.09353269 0.32502740 2 35 O
0.81819699 0.57639016 0.31884955 2 36 O
0.81717675 0.39173661 0.30619982 3 37 Zn
0.81750950 0.92957582 0.30936018 3 38 Zn
0.15141274 0.41969428 0.30882856 3 39 Zn
0.15161159 0.92157259 0.31095962 3 40 Zn
0.47556657 0.41987769 0.30923648 3 41 Zn
0.48370361 0.92186495 0.31090763 3 42 Zn
0.64983453 0.17100586 0.31040772 3 43 Zn
0.65112771 0.68136548 0.30688487 3 44 Zn
0.31787117 0.17141683 0.30935231 3 45 Zn
0.31851196 0.67130843 0.30893661 3 46 Zn
0.98606843 0.17027540 0.31099614 3 47 Zn
0.98472828 0.68187355 0.30689664 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
0.16348658 0.59423657 0.36801220 1 133 Al
0.47046280 0.59520527 0.36799277 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 107
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2232 D
Electric field for dipole correction = -0.000000 0.000000 0.001720 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5492 -118091.8060 -118091.8060 0.0393 -4.0615
Dipole moment in unit cell = 0.0000 -0.0000 -6.5072 D
Electric field for dipole correction = -0.000000 0.000000 0.001799 Ry/Bohr/e
siesta: 2 -118091.5674 -118091.5239 -118091.5240 0.0150 -4.0119
Dipole moment in unit cell = 0.0000 -0.0000 -6.3999 D
Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e
siesta: 3 -118091.5452 -118091.6285 -118091.6285 0.0140 -4.0314
Dipole moment in unit cell = 0.0000 -0.0000 -6.2562 D
Electric field for dipole correction = -0.000000 0.000000 0.001729 Ry/Bohr/e
siesta: 4 -118091.5416 -118091.5581 -118091.5582 0.0038 -4.0517
Dipole moment in unit cell = 0.0000 -0.0000 -6.2151 D
Electric field for dipole correction = -0.000000 0.000000 0.001718 Ry/Bohr/e
siesta: 5 -118091.5419 -118091.5478 -118091.5478 0.0029 -4.0579
Dipole moment in unit cell = 0.0000 -0.0000 -6.3172 D
Electric field for dipole correction = -0.000000 0.000000 0.001746 Ry/Bohr/e
siesta: 6 -118091.5397 -118091.5375 -118091.5375 0.0011 -4.0470
Dipole moment in unit cell = 0.0000 -0.0000 -6.3181 D
Electric field for dipole correction = -0.000000 0.000000 0.001746 Ry/Bohr/e
siesta: 7 -118091.5397 -118091.5374 -118091.5374 0.0011 -4.0469
Dipole moment in unit cell = 0.0000 -0.0000 -6.2750 D
Electric field for dipole correction = -0.000000 0.000000 0.001734 Ry/Bohr/e
siesta: 8 -118091.5401 -118091.5382 -118091.5382 0.0007 -4.0510
Dipole moment in unit cell = 0.0000 -0.0000 -6.2862 D
Electric field for dipole correction = -0.000000 0.000000 0.001738 Ry/Bohr/e
siesta: 9 -118091.5400 -118091.5387 -118091.5388 0.0003 -4.0495
Dipole moment in unit cell = 0.0000 -0.0000 -6.2847 D
Electric field for dipole correction = -0.000000 0.000000 0.001737 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5388
siesta: Atomic forces (eV/Ang):
1 -0.175593 0.122248 0.028609
2 -0.104746 0.121520 -0.014312
3 0.127814 0.557735 -0.005428
4 -0.072380 0.082006 0.050572
5 -0.060255 -0.023780 0.010458
6 0.036492 -0.045274 0.051630
7 -0.158337 -0.047559 0.155288
8 0.084432 0.023843 0.044643
9 0.097920 0.143585 0.067592
10 0.067499 -0.051076 -0.133059
11 0.018357 0.128706 -0.038550
12 -0.451533 -0.103663 0.076621
13 -0.027884 -0.186855 0.205578
14 0.122187 -0.076345 -0.074288
15 -0.114990 -0.866139 0.265595
16 0.217450 -0.157014 0.026447
17 0.109912 -0.090089 0.078274
18 -0.284410 0.178412 0.077555
19 0.090734 -0.018618 0.098889
20 -0.240191 -0.182819 0.168960
21 -0.070296 -0.098483 0.085865
22 -0.112643 0.069658 -0.176484
23 -0.036815 0.023080 0.029606
24 -0.049022 0.031547 -0.005378
25 -0.087929 -0.279875 -0.070724
26 0.034589 0.004491 -0.051106
27 -0.004283 -0.079298 -0.045607
28 -0.048946 0.048972 -0.053913
29 -0.064777 -0.135393 -0.024768
30 -0.018957 0.080044 -0.025530
31 0.178134 0.064592 -0.057936
32 0.114844 -0.064890 -0.105897
33 -0.013710 0.099101 -0.068218
34 -0.053962 -0.168842 -0.128637
35 -0.116062 0.038135 -0.054241
36 0.051188 0.030688 0.014190
37 0.025976 0.079720 -0.201959
38 0.012467 0.054770 0.220224
39 0.244766 0.135560 0.064237
40 0.012882 0.132321 -0.071132
41 0.079575 0.148102 -0.109818
42 0.022789 0.130327 -0.059971
43 0.018405 -0.110863 0.096282
44 -0.057871 0.019574 0.247253
45 -0.070740 -0.116782 0.062976
46 -0.128182 0.096137 -0.057671
47 -0.027637 -0.052877 0.036948
48 -0.002880 -0.051008 0.340920
49 0.017624 -0.001919 -0.682028
50 -0.005530 -0.074875 0.263419
51 -0.079848 0.297181 0.540870
52 -0.042395 -0.130764 0.546354
53 0.026269 0.278915 0.646743
54 0.047079 -0.121536 0.539614
55 0.070946 0.355826 0.908081
56 -0.067140 -0.174513 0.338153
57 -0.076567 0.354943 0.884089
58 0.070676 -0.198797 0.220559
59 0.007312 0.280325 0.515841
60 -0.003681 -0.332534 1.042135
61 0.013639 0.059842 0.052519
62 -0.013134 0.012726 -0.076689
63 -0.051736 -0.043387 0.145861
64 -0.038783 -0.000522 -0.304421
65 0.048219 -0.041629 0.168447
66 0.064806 0.027679 -0.310210
67 0.020159 -0.371880 -0.246997
68 -0.008152 0.372364 -0.028257
69 0.093796 -0.386007 -0.407045
70 0.113352 0.401370 -0.164797
71 -0.121692 -0.332406 -0.385407
72 -0.103627 0.395711 -0.166246
73 -0.002518 0.013266 -0.046279
74 0.000127 -0.012057 0.204572
75 0.016483 0.023953 -0.068508
76 0.019503 0.002951 0.139084
77 -0.009138 0.022082 -0.080524
78 -0.013620 -0.002069 0.137907
79 -0.004132 0.090225 0.102948
80 0.001621 -0.087005 0.023294
81 -0.000807 0.093710 0.108148
82 -0.022485 -0.085428 0.052012
83 0.004353 0.088895 0.117020
84 0.022219 -0.086132 0.060049
85 0.011525 -0.036928 0.094569
86 0.020701 0.114777 -0.009549
87 -0.004474 -0.031798 0.108505
88 -0.001699 0.113360 0.013512
89 -0.009206 -0.038295 0.095154
90 -0.022004 0.112749 -0.002954
91 0.007548 -0.052262 -0.175939
92 0.009796 0.019912 -0.097412
93 0.001490 -0.068476 -0.192600
94 0.001410 0.013091 -0.117764
95 -0.009725 -0.051881 -0.180218
96 -0.011720 0.022394 -0.096054
97 0.000777 0.040965 0.150164
98 0.000722 0.001581 0.185401
99 -0.003258 0.042234 0.154511
100 -0.004022 0.002608 0.194434
101 0.003075 0.041099 0.154954
102 0.004984 0.002241 0.194455
103 0.001942 -0.006537 0.052491
104 0.001980 -0.030722 0.014423
105 0.001008 -0.008678 0.043963
106 0.001607 -0.030655 0.008943
107 -0.002655 -0.007179 0.045017
108 -0.002463 -0.030261 0.011926
109 -0.001850 -0.171661 -0.160542
110 -0.003387 -0.164040 -0.188530
111 0.001521 -0.170820 -0.160289
112 0.003462 -0.163472 -0.188594
113 -0.000753 -0.169156 -0.163342
114 -0.000997 -0.162483 -0.192927
115 0.002345 0.046666 -0.210407
116 0.000804 0.090830 -0.204630
117 -0.003077 0.046501 -0.209490
118 -0.002484 0.088828 -0.205569
119 0.000414 0.044705 -0.209435
120 -0.000188 0.088287 -0.201031
121 0.000464 0.073849 -0.344228
122 0.000782 0.059175 -0.336091
123 -0.000026 0.075498 -0.338117
124 0.000258 0.059705 -0.332146
125 -0.000544 0.073331 -0.352123
126 -0.000868 0.057749 -0.347474
127 0.000023 -0.028918 -0.205558
128 0.000204 -0.031380 -0.207187
129 0.000025 -0.029474 -0.210465
130 -0.000027 -0.031741 -0.209362
131 -0.000031 -0.027796 -0.197247
132 -0.000245 -0.029776 -0.195593
133 0.160876 0.196736 0.045285
134 0.539903 -0.273745 -0.115882
----------------------------------------
Tot -0.199480 0.006573 0.769857
----------------------------------------
Max 1.042135
Res 0.179494 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.866139 constrained
Stress-tensor-Voigt (kbar): -20.64 -16.76 -8.04 0.06 -0.31 0.23
(Free)E + p*V (eV/cell) -118041.4179
Target enthalpy (eV/cell) -118091.5389
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 2.092 0.477 0.034 0.177 0.264 0.108 0.121 0.070 0.172
0.159 0.125 0.105 0.134 0.147
134 2.087 0.472 0.034 0.177 0.264 0.109 0.122 0.069 0.167
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.785 -0.010 1.712 1.846 1.680 -0.086 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.797 1.842 -0.030 1.684 1.902 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.782 1.844 -0.030 1.598 1.920 1.716 -0.063 -0.143 -0.088
0.006 0.005 0.003 0.005 0.007
4 6.757 1.804 -0.019 1.756 1.766 1.696 -0.100 -0.089 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.787 1.845 -0.031 1.600 1.914 1.724 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.758 1.804 -0.020 1.757 1.768 1.696 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
7 6.786 1.896 -0.058 1.737 1.767 1.735 -0.108 -0.109 -0.109
0.007 0.007 0.006 0.006 0.009
8 6.795 1.865 -0.039 1.681 1.886 1.677 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.767 1.787 -0.011 1.717 1.846 1.684 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.791 1.843 -0.029 1.684 1.900 1.667 -0.086 -0.144 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.794 1.844 -0.032 1.637 1.927 1.699 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.809 1.775 -0.010 1.756 1.799 1.714 -0.095 -0.078 -0.077
0.007 0.006 0.004 0.003 0.004
25 6.797 1.886 -0.055 1.733 1.776 1.736 -0.108 -0.111 -0.096
0.009 0.006 0.008 0.007 0.006
26 6.806 1.859 -0.042 1.720 1.771 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.802 1.888 -0.056 1.730 1.776 1.743 -0.108 -0.112 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.724 1.770 1.770 -0.092 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.817 1.858 -0.043 1.764 1.770 1.741 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.807 1.855 -0.040 1.726 1.777 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.794 1.861 -0.041 1.727 1.776 1.737 -0.095 -0.109 -0.094
0.006 0.007 0.005 0.007 0.006
32 6.764 1.825 -0.026 1.787 1.703 1.741 -0.103 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.797 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.761 1.825 -0.026 1.785 1.701 1.741 -0.103 -0.085 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.780 1.863 -0.040 1.719 1.767 1.728 -0.092 -0.107 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.818 1.888 -0.060 1.794 1.791 1.712 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.783 1.750 1.782 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.766 1.759 1.766 -0.106 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.757 1.763 1.755 -0.102 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.820 1.855 -0.042 1.770 1.742 1.772 -0.105 -0.101 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.758 1.763 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.747 1.753 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.831 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.832 1.857 -0.045 1.782 1.746 1.775 -0.109 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.811 1.856 -0.041 1.774 1.736 1.761 -0.104 -0.103 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 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 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.769 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.439 0.225 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.239 0.204 0.199
14 11.177 0.334 0.248 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.236 0.250
15 11.215 0.443 0.223 1.973 1.981 1.970 1.991 1.963 0.011
0.005 0.005 0.002 0.008 0.241 0.201 0.198
16 11.181 0.343 0.244 1.969 1.981 1.974 1.976 1.971 0.007
0.003 0.008 0.007 0.007 0.204 0.235 0.251
17 11.154 0.344 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.187 0.361 0.222 1.974 1.982 1.974 1.982 1.972 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
20 11.128 0.025 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.245
21 11.187 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
22 11.130 0.019 0.452 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.005 0.005 0.252 0.243 0.248
23 11.177 0.368 0.218 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.226
24 11.126 0.439 0.194 1.979 1.986 1.977 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.205 0.138 0.225
37 11.212 0.285 0.305 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.243
38 11.201 0.381 0.214 1.977 1.978 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.228
39 11.203 0.361 0.237 1.976 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.393 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.225 0.227
41 11.200 0.365 0.233 1.975 1.979 1.973 1.977 1.978 0.004
0.006 0.008 0.006 0.005 0.220 0.228 0.244
42 11.205 0.394 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.225 0.228
43 11.233 0.419 0.204 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.229 0.250
44 11.199 0.357 0.243 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.235 0.213
45 11.203 0.393 0.207 1.976 1.979 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.239
46 11.197 0.391 0.216 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.239 0.223 0.216
47 11.225 0.410 0.208 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.250
48 11.194 0.350 0.246 1.979 1.976 1.971 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.148 0.312 0.245 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.228 0.231
66 11.173 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.177 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 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
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 486 MB
siesta: ==============================
Begin CG move = 107
==============================
outcoor: Atomic coordinates (fractional):
0.49196358 0.44069378 0.37570680 2 1 O
0.48645916 0.91692552 0.37805798 2 2 O
0.98475823 0.15782277 0.38107037 2 3 O
0.99535785 0.65382494 0.37614970 2 4 O
0.65479180 0.15986181 0.38183040 2 5 O
0.64043462 0.65356001 0.37587180 2 6 O
0.81918341 0.43802374 0.37783320 2 7 O
0.81712909 0.89993854 0.38143828 2 8 O
0.14425757 0.44048219 0.37591771 2 9 O
0.14979919 0.91693776 0.37814077 2 10 O
0.32082495 0.18197077 0.37832845 2 11 O
0.31781874 0.66330538 0.37792984 2 12 O
0.64226765 0.32149691 0.37714716 3 13 Zn
0.64992094 0.83818960 0.36694219 3 14 Zn
0.99384950 0.32106359 0.37755753 3 15 Zn
0.98477338 0.83922565 0.36696335 3 16 Zn
0.31770696 0.34438691 0.36722324 3 17 Zn
0.31811868 0.84671559 0.36745846 3 18 Zn
0.48256664 0.08697061 0.36948112 3 19 Zn
0.68233856 0.50882348 0.34687988 3 20 Zn
0.16033521 0.08685342 0.36956737 3 21 Zn
-0.04611961 0.50753068 0.34706575 3 22 Zn
0.81839938 0.06986257 0.37179883 3 23 Zn
0.81791724 0.60748030 0.39226714 3 24 Zn
0.64728453 0.34938835 0.32606251 2 25 O
0.65396079 0.83789940 0.32351054 2 26 O
0.98553981 0.34728174 0.32635885 2 27 O
0.98135301 0.83810801 0.32360631 2 28 O
0.31457899 0.34158286 0.32379952 2 29 O
0.31783475 0.83210776 0.32354098 2 30 O
0.48376739 0.08999602 0.32381482 2 31 O
0.48709812 0.59089210 0.32827637 2 32 O
0.15225127 0.08947189 0.32385235 2 33 O
0.14681989 0.59099381 0.32837822 2 34 O
0.81747404 0.09388210 0.32488784 2 35 O
0.81811315 0.57684146 0.31877776 2 36 O
0.81727726 0.39195415 0.30618402 3 37 Zn
0.81757487 0.92978761 0.30955325 3 38 Zn
0.15214218 0.42020739 0.30900233 3 39 Zn
0.15163889 0.92198435 0.31084195 3 40 Zn
0.47584145 0.42022521 0.30917529 3 41 Zn
0.48379515 0.92237218 0.31072096 3 42 Zn
0.64981551 0.17110958 0.31041569 3 43 Zn
0.65141998 0.68175295 0.30698160 3 44 Zn
0.31776375 0.17110901 0.30940523 3 45 Zn
0.31815858 0.67160590 0.30892881 3 46 Zn
0.98596193 0.17068673 0.31098995 3 47 Zn
0.98498090 0.68225322 0.30703756 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
0.16328836 0.59440539 0.36850581 1 133 Al
0.47126831 0.59466991 0.36838293 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 108
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.0516 D
Electric field for dipole correction = -0.000000 0.000000 0.001673 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5741 -118091.3343 -118091.3343 0.0316 -4.0608
Dipole moment in unit cell = 0.0000 -0.0000 -6.6354 D
Electric field for dipole correction = -0.000000 0.000000 0.001834 Ry/Bohr/e
siesta: 2 -118091.5871 -118091.5505 -118091.5505 0.0134 -4.0238
Dipole moment in unit cell = 0.0000 -0.0000 -6.4033 D
Electric field for dipole correction = -0.000000 0.000000 0.001770 Ry/Bohr/e
siesta: 3 -118091.5691 -118091.4744 -118091.4744 0.0114 -4.0385
Dipole moment in unit cell = 0.0000 -0.0000 -6.1402 D
Electric field for dipole correction = -0.000000 0.000000 0.001697 Ry/Bohr/e
siesta: 4 -118091.5674 -118091.5338 -118091.5338 0.0037 -4.0622
Dipole moment in unit cell = 0.0000 -0.0000 -6.0770 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 5 -118091.5681 -118091.5502 -118091.5502 0.0030 -4.0678
Dipole moment in unit cell = 0.0000 -0.0000 -6.1810 D
Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e
siesta: 6 -118091.5661 -118091.5612 -118091.5612 0.0009 -4.0529
Dipole moment in unit cell = 0.0000 -0.0000 -6.1871 D
Electric field for dipole correction = -0.000000 0.000000 0.001710 Ry/Bohr/e
siesta: 7 -118091.5661 -118091.5615 -118091.5615 0.0009 -4.0524
Dipole moment in unit cell = 0.0000 -0.0000 -6.1661 D
Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e
siesta: 8 -118091.5661 -118091.5639 -118091.5640 0.0006 -4.0561
Dipole moment in unit cell = 0.0000 -0.0000 -6.1766 D
Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e
siesta: 9 -118091.5661 -118091.5645 -118091.5645 0.0004 -4.0550
Dipole moment in unit cell = 0.0000 -0.0000 -6.1716 D
Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5653
siesta: Atomic forces (eV/Ang):
1 -0.076294 0.076148 0.014074
2 -0.047248 0.053445 -0.014424
3 -0.001628 0.191096 0.003714
4 -0.038029 0.026381 -0.033481
5 -0.000751 0.004112 0.093197
6 0.000003 -0.023832 -0.001772
7 -0.102565 -0.024181 0.098786
8 0.026984 0.009708 0.059652
9 0.036946 0.066888 0.004544
10 -0.019443 -0.012567 -0.063125
11 0.009080 0.047335 -0.011932
12 -0.119317 -0.124043 -0.006869
13 -0.088460 -0.125590 0.091706
14 0.022938 0.000348 -0.038771
15 0.019411 -0.354103 0.231480
16 0.184460 -0.090747 0.010304
17 0.018115 -0.032669 0.014295
18 -0.068659 0.047528 0.014848
19 0.030046 0.024929 0.074470
20 -0.146318 -0.230701 0.022730
21 -0.029813 0.006423 0.052600
22 -0.017476 -0.271985 -0.094456
23 0.005721 0.067191 0.029350
24 -0.037661 0.040179 0.128726
25 -0.033902 -0.103628 0.007359
26 0.000048 0.012963 -0.028544
27 -0.017776 -0.009216 0.002986
28 -0.029581 0.041898 -0.026257
29 0.013545 -0.084837 0.033304
30 0.004963 0.068271 0.010781
31 0.095189 0.053500 -0.027915
32 0.107817 -0.038839 -0.026472
33 -0.021834 0.040896 -0.016689
34 -0.059452 -0.067696 -0.048053
35 -0.045454 0.031211 -0.015372
36 0.027536 0.023564 0.017558
37 -0.009886 0.065410 -0.107547
38 0.020708 0.030833 0.068905
39 0.118661 0.067259 0.000431
40 -0.013514 0.079513 -0.034136
41 0.026029 0.064962 -0.037068
42 0.006130 0.014875 0.004684
43 0.020783 -0.088347 0.056735
44 -0.116098 -0.022634 0.114964
45 -0.024379 -0.037136 0.029104
46 -0.083239 0.041587 -0.023108
47 -0.032506 -0.075587 0.016913
48 -0.005677 -0.066551 0.172975
49 0.009436 0.004093 -0.686153
50 -0.006028 -0.076548 0.320102
51 -0.075887 0.304502 0.588927
52 -0.038611 -0.132690 0.530069
53 0.031035 0.289421 0.633082
54 0.044680 -0.125900 0.512630
55 0.068042 0.357998 0.892425
56 -0.073402 -0.171087 0.386530
57 -0.077323 0.356596 0.875863
58 0.075818 -0.190642 0.294561
59 0.010387 0.268121 0.512924
60 -0.002838 -0.332312 1.060932
61 0.012805 0.055707 0.063022
62 -0.009423 0.018721 -0.074452
63 -0.051639 -0.023270 0.144015
64 -0.029339 -0.000534 -0.306794
65 0.048549 -0.025601 0.168257
66 0.051600 0.011695 -0.308234
67 0.005772 -0.376514 -0.236315
68 -0.011285 0.372011 -0.037725
69 0.108193 -0.384657 -0.398340
70 0.096585 0.397984 -0.163506
71 -0.120152 -0.341746 -0.385902
72 -0.083697 0.392974 -0.167957
73 -0.002647 0.013193 -0.050353
74 -0.000648 -0.012008 0.204330
75 0.016212 0.020466 -0.068871
76 0.018421 0.004314 0.141764
77 -0.008839 0.019213 -0.081281
78 -0.011754 0.001021 0.135967
79 -0.001878 0.090619 0.100039
80 0.002380 -0.087337 0.030702
81 -0.002323 0.094099 0.105599
82 -0.019973 -0.085190 0.050982
83 0.003883 0.090337 0.117318
84 0.018980 -0.086204 0.060494
85 0.010533 -0.036860 0.095970
86 0.020908 0.114759 -0.008469
87 -0.004715 -0.030953 0.110285
88 -0.003174 0.110983 0.011362
89 -0.007954 -0.039091 0.096655
90 -0.020747 0.113020 -0.002757
91 0.007405 -0.053115 -0.173807
92 0.007077 0.021697 -0.098785
93 0.002458 -0.069292 -0.192573
94 0.001971 0.014961 -0.116218
95 -0.010579 -0.053813 -0.180599
96 -0.009560 0.024347 -0.098132
97 0.000860 0.040713 0.149815
98 0.001063 0.002182 0.186242
99 -0.003052 0.042171 0.153714
100 -0.004071 0.002715 0.194253
101 0.002769 0.041192 0.154517
102 0.004710 0.002300 0.194855
103 0.001742 -0.006267 0.052197
104 0.001874 -0.031181 0.014150
105 0.001106 -0.008206 0.043922
106 0.001293 -0.031157 0.009430
107 -0.002537 -0.006846 0.044552
108 -0.001969 -0.030739 0.012313
109 -0.001791 -0.171172 -0.160414
110 -0.003240 -0.164370 -0.188867
111 0.001320 -0.170343 -0.160123
112 0.003101 -0.163915 -0.188601
113 -0.000607 -0.168945 -0.162969
114 -0.000784 -0.162815 -0.193043
115 0.002350 0.046526 -0.210189
116 0.000589 0.090844 -0.204531
117 -0.002916 0.046371 -0.209472
118 -0.002177 0.088972 -0.205653
119 0.000243 0.044635 -0.209318
120 -0.000278 0.088406 -0.201508
121 0.000440 0.073908 -0.344056
122 0.000745 0.059196 -0.335769
123 -0.000064 0.075564 -0.337982
124 0.000233 0.059704 -0.331916
125 -0.000476 0.073355 -0.352015
126 -0.000770 0.057807 -0.347169
127 0.000015 -0.028933 -0.205846
128 0.000206 -0.031435 -0.207459
129 0.000022 -0.029502 -0.210751
130 -0.000037 -0.031810 -0.209645
131 -0.000021 -0.027819 -0.197542
132 -0.000235 -0.029835 -0.195864
133 0.081626 0.072071 -0.009599
134 0.161312 -0.071691 -0.055676
----------------------------------------
Tot -0.260536 -0.117293 0.806757
----------------------------------------
Max 1.060932
Res 0.161394 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.354103 constrained
Stress-tensor-Voigt (kbar): -20.50 -16.95 -7.60 0.05 -0.22 0.17
(Free)E + p*V (eV/cell) -118041.8871
Target enthalpy (eV/cell) -118091.5653
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 2.096 0.480 0.033 0.178 0.265 0.109 0.122 0.069 0.170
0.159 0.125 0.105 0.133 0.148
134 2.096 0.479 0.033 0.178 0.265 0.109 0.122 0.069 0.169
0.159 0.126 0.105 0.133 0.148
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.785 -0.009 1.712 1.845 1.679 -0.086 -0.104 -0.087
0.004 0.004 0.003 0.006 0.009
2 6.797 1.841 -0.030 1.683 1.904 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.786 1.843 -0.030 1.600 1.922 1.718 -0.062 -0.144 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.756 1.804 -0.019 1.756 1.762 1.697 -0.099 -0.089 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.790 1.844 -0.031 1.603 1.917 1.723 -0.062 -0.144 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.757 1.805 -0.020 1.757 1.763 1.697 -0.099 -0.090 -0.083
0.008 0.006 0.005 0.003 0.005
7 6.782 1.896 -0.057 1.735 1.762 1.736 -0.108 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.797 1.863 -0.039 1.681 1.889 1.679 -0.089 -0.144 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.785 -0.010 1.713 1.844 1.681 -0.087 -0.103 -0.087
0.003 0.004 0.003 0.006 0.009
10 6.795 1.842 -0.030 1.684 1.903 1.669 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.929 1.700 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.804 1.773 -0.008 1.755 1.797 1.710 -0.094 -0.077 -0.075
0.007 0.006 0.004 0.003 0.003
25 6.795 1.886 -0.054 1.731 1.773 1.736 -0.108 -0.111 -0.095
0.009 0.007 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.719 1.771 1.771 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.800 1.887 -0.055 1.730 1.775 1.742 -0.108 -0.112 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.722 1.770 1.771 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.815 1.858 -0.042 1.761 1.770 1.741 -0.104 -0.109 -0.093
0.007 0.008 0.006 0.008 0.006
30 6.805 1.855 -0.040 1.723 1.778 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.796 1.861 -0.041 1.728 1.778 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.760 1.827 -0.026 1.787 1.699 1.738 -0.103 -0.084 -0.105
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.728 1.781 1.737 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.759 1.827 -0.026 1.785 1.697 1.739 -0.102 -0.084 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.782 1.863 -0.040 1.718 1.771 1.729 -0.092 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.819 1.889 -0.061 1.797 1.788 1.713 -0.123 -0.112 -0.109
0.007 0.007 0.008 0.006 0.009
49 6.843 1.858 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.765 1.760 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.772 1.740 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.831 1.857 -0.045 1.781 1.745 1.774 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.213 0.436 0.225 1.973 1.980 1.971 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.239 0.206 0.199
14 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.213 0.440 0.224 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.240 0.204 0.198
16 11.179 0.341 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.225 0.209
18 11.162 0.324 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.185 0.359 0.223 1.973 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.229
20 11.134 0.037 0.441 1.978 1.978 1.981 1.976 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.245
21 11.185 0.362 0.222 1.972 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.134 0.034 0.443 1.978 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.247
23 11.175 0.367 0.218 1.973 1.981 1.973 1.983 1.970 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.226
24 11.121 0.441 0.192 1.979 1.986 1.978 1.978 1.974 0.009
0.003 0.002 0.006 0.010 0.204 0.135 0.224
37 11.212 0.287 0.303 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.230 0.247 0.243
38 11.200 0.381 0.214 1.977 1.978 1.975 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.227
39 11.203 0.363 0.235 1.976 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.227
41 11.202 0.368 0.231 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.227
43 11.230 0.413 0.206 1.974 1.980 1.977 1.979 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.250
44 11.200 0.356 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.236 0.213
45 11.201 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.397 0.213 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.007 0.006 0.238 0.224 0.215
47 11.224 0.408 0.208 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.197 0.352 0.246 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.235 0.213
61 11.177 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.229
63 11.172 0.336 0.233 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.178 0.339 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.234
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 40. Mean atomic displacement = 0.0168
* Maximum dynamic memory allocated = 488 MB
siesta: ==============================
Begin CG move = 108
==============================
outcoor: Atomic coordinates (fractional):
0.49238266 0.44118678 0.37536417 2 1 O
0.48638318 0.91734754 0.37812268 2 2 O
0.98430423 0.15829003 0.38124826 2 3 O
0.99555224 0.65357756 0.37557952 2 4 O
0.65508784 0.16005705 0.38229355 2 5 O
0.63996652 0.65360866 0.37536952 2 6 O
0.81917087 0.43769327 0.37791123 2 7 O
0.81685007 0.89966156 0.38167837 2 8 O
0.14462369 0.44062687 0.37559157 2 9 O
0.14979775 0.91702826 0.37814850 2 10 O
0.32082855 0.18222909 0.37844350 2 11 O
0.31769462 0.66268821 0.37764542 2 12 O
0.64143497 0.32113216 0.37772026 3 13 Zn
0.64964649 0.83845251 0.36693076 3 14 Zn
0.99446529 0.32054735 0.37813794 3 15 Zn
0.98555353 0.83969383 0.36688700 3 16 Zn
0.31768669 0.34419452 0.36708865 3 17 Zn
0.31840627 0.84669249 0.36744027 3 18 Zn
0.48268571 0.08737858 0.36961125 3 19 Zn
0.68170682 0.50587438 0.34677740 3 20 Zn
0.16013666 0.08724852 0.36961812 3 21 Zn
-0.04569399 0.50403608 0.34695028 3 22 Zn
0.81839645 0.07018713 0.37187908 3 23 Zn
0.81770957 0.60849410 0.39161027 3 24 Zn
0.64725616 0.34925840 0.32605620 2 25 O
0.65387052 0.83780785 0.32346709 2 26 O
0.98545399 0.34685448 0.32630997 2 27 O
0.98107821 0.83810291 0.32353922 2 28 O
0.31453140 0.34159288 0.32387484 2 29 O
0.31798399 0.83214708 0.32364431 2 30 O
0.48383169 0.09026879 0.32386706 2 31 O
0.48723041 0.59075932 0.32813452 2 32 O
0.15232415 0.08935429 0.32392581 2 33 O
0.14687774 0.59127177 0.32819325 2 34 O
0.81746292 0.09373704 0.32498681 2 35 O
0.81832940 0.57657674 0.31885609 2 36 O
0.81714135 0.39207619 0.30608129 3 37 Zn
0.81763120 0.92975471 0.30946764 3 38 Zn
0.15217124 0.42009333 0.30885896 3 39 Zn
0.15154422 0.92201076 0.31090259 3 40 Zn
0.47575274 0.42023760 0.30918602 3 41 Zn
0.48375208 0.92202104 0.31088052 3 42 Zn
0.64994209 0.17061568 0.31047019 3 43 Zn
0.65055889 0.68132769 0.30702532 3 44 Zn
0.31772265 0.17119228 0.30939277 3 45 Zn
0.31800716 0.67155175 0.30891038 3 46 Zn
0.98587673 0.16999716 0.31101328 3 47 Zn
0.98474152 0.68163159 0.30710717 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
0.16388775 0.59459853 0.36808690 1 133 Al
0.47146187 0.59478192 0.36800003 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 109
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.0758 D
Electric field for dipole correction = -0.000000 0.000000 0.001679 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5965 -118091.7167 -118091.7167 0.0554 -4.0756
Dipole moment in unit cell = 0.0000 -0.0000 -6.6824 D
Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: 2 -118091.6020 -118091.5806 -118091.5806 0.0098 -4.0043
Dipole moment in unit cell = 0.0000 -0.0000 -6.4978 D
Electric field for dipole correction = -0.000000 0.000000 0.001796 Ry/Bohr/e
siesta: 3 -118091.5939 -118091.6201 -118091.6202 0.0152 -4.0260
Dipole moment in unit cell = 0.0000 -0.0000 -6.2292 D
Electric field for dipole correction = -0.000000 0.000000 0.001722 Ry/Bohr/e
siesta: 4 -118091.5923 -118091.5955 -118091.5956 0.0033 -4.0589
Dipole moment in unit cell = 0.0000 -0.0000 -6.1294 D
Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e
siesta: 5 -118091.5930 -118091.5940 -118091.5940 0.0025 -4.0710
Dipole moment in unit cell = 0.0000 -0.0000 -6.2093 D
Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e
siesta: 6 -118091.5915 -118091.5901 -118091.5901 0.0008 -4.0617
Dipole moment in unit cell = 0.0000 -0.0000 -6.2116 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 7 -118091.5915 -118091.5901 -118091.5901 0.0009 -4.0614
Dipole moment in unit cell = 0.0000 -0.0000 -6.1961 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 8 -118091.5914 -118091.5903 -118091.5903 0.0005 -4.0623
Dipole moment in unit cell = 0.0000 -0.0000 -6.2033 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5904
siesta: Atomic forces (eV/Ang):
1 -0.070185 -0.066025 0.054565
2 -0.050597 0.059367 -0.026598
3 0.072147 -0.016989 0.037216
4 -0.039722 0.034495 0.026830
5 -0.028762 -0.126945 0.040756
6 0.070510 0.002927 0.055463
7 -0.106658 -0.045463 0.121332
8 0.139783 0.024985 -0.014638
9 -0.021750 0.002627 0.054864
10 0.089127 0.057323 -0.053399
11 -0.003183 0.025866 -0.013353
12 0.025551 -0.013806 0.035381
13 -0.018210 0.016325 0.190228
14 0.087554 -0.030359 -0.049528
15 -0.009575 -0.061873 0.096744
16 -0.104968 -0.154586 0.027926
17 0.040623 0.009491 0.052518
18 -0.128743 0.058850 0.049872
19 0.044407 -0.032761 0.045558
20 0.014072 -0.161161 0.109017
21 -0.022050 -0.073786 0.052085
22 -0.075901 0.173173 0.056741
23 -0.037297 -0.076129 0.020433
24 0.024864 -0.034302 -0.013977
25 -0.046979 -0.228838 -0.091436
26 0.022942 0.022722 -0.022968
27 0.015422 -0.112351 -0.112456
28 -0.002532 0.041802 -0.032302
29 -0.002082 -0.082207 -0.048125
30 -0.031992 0.041600 -0.022542
31 0.067531 0.013098 -0.016838
32 0.050265 -0.036626 -0.095457
33 -0.011636 0.064270 -0.012614
34 -0.004736 -0.111291 -0.106977
35 -0.046130 0.011919 0.008917
36 -0.031700 -0.008901 0.053614
37 0.000915 0.030220 -0.109361
38 -0.008547 0.008679 0.125498
39 0.123691 0.055662 0.076461
40 0.004342 0.039411 -0.072099
41 0.013891 0.044073 -0.067528
42 0.030708 0.117250 -0.063882
43 0.011030 0.012360 0.041231
44 0.043328 0.006715 0.136703
45 -0.010432 -0.059337 0.036157
46 -0.080081 0.072832 -0.035166
47 -0.017561 0.044868 0.003211
48 -0.022339 -0.005192 0.184099
49 0.012093 0.006334 -0.761309
50 -0.005560 -0.063812 0.295765
51 -0.073785 0.296349 0.550613
52 -0.035848 -0.123809 0.544871
53 0.025747 0.283842 0.640091
54 0.040406 -0.121068 0.539483
55 0.073523 0.356837 0.904809
56 -0.077209 -0.174111 0.389375
57 -0.076766 0.352547 0.888741
58 0.077802 -0.192398 0.294613
59 0.005065 0.274589 0.523067
60 -0.001672 -0.331795 1.054148
61 0.008175 0.053993 0.053854
62 -0.007691 0.035600 -0.065734
63 -0.047646 -0.036557 0.147369
64 -0.024980 0.007286 -0.307992
65 0.049036 -0.035095 0.163144
66 0.043299 0.031206 -0.307673
67 0.014257 -0.377428 -0.246110
68 -0.006013 0.376008 -0.034329
69 0.102859 -0.388575 -0.404780
70 0.100587 0.384466 -0.153267
71 -0.123737 -0.345856 -0.388216
72 -0.092161 0.387850 -0.158031
73 -0.001715 0.014738 -0.049724
74 -0.000912 -0.015122 0.200688
75 0.015348 0.023439 -0.069468
76 0.017100 0.001899 0.139869
77 -0.008826 0.021841 -0.079843
78 -0.010508 -0.002794 0.135517
79 -0.003148 0.090178 0.103956
80 0.001372 -0.087463 0.027198
81 -0.001166 0.093488 0.110421
82 -0.020144 -0.083451 0.048444
83 0.003904 0.090056 0.118944
84 0.020244 -0.085348 0.057305
85 0.010140 -0.038349 0.094590
86 0.019895 0.115304 -0.005876
87 -0.003974 -0.032434 0.108754
88 -0.002589 0.112057 0.012008
89 -0.008310 -0.039878 0.096540
90 -0.020278 0.113468 -0.000722
91 0.007648 -0.050896 -0.175729
92 0.007313 0.019551 -0.097912
93 0.001408 -0.066370 -0.193180
94 0.001692 0.013119 -0.115758
95 -0.009780 -0.051583 -0.181140
96 -0.009520 0.022776 -0.096163
97 0.000677 0.041115 0.150320
98 0.000902 0.001784 0.185580
99 -0.002941 0.042564 0.154410
100 -0.003838 0.002410 0.193657
101 0.002833 0.041427 0.154756
102 0.004601 0.002003 0.193965
103 0.001944 -0.006878 0.052451
104 0.001947 -0.030565 0.013658
105 0.000936 -0.008729 0.044244
106 0.001243 -0.030594 0.008937
107 -0.002573 -0.007395 0.045207
108 -0.002018 -0.030089 0.011968
109 -0.001682 -0.171781 -0.160356
110 -0.003135 -0.163839 -0.188437
111 0.001375 -0.170942 -0.160223
112 0.003118 -0.163286 -0.188293
113 -0.000774 -0.169552 -0.162994
114 -0.000907 -0.162317 -0.192503
115 0.002212 0.046614 -0.210414
116 0.000522 0.090796 -0.204239
117 -0.002911 0.046405 -0.209461
118 -0.002200 0.088877 -0.205259
119 0.000376 0.044670 -0.209476
120 -0.000189 0.088359 -0.201165
121 0.000421 0.073784 -0.344783
122 0.000703 0.059055 -0.336713
123 -0.000021 0.075427 -0.338711
124 0.000267 0.059562 -0.332842
125 -0.000474 0.073255 -0.352695
126 -0.000777 0.057653 -0.348101
127 0.000014 -0.028816 -0.204831
128 0.000201 -0.031274 -0.206463
129 0.000026 -0.029388 -0.209737
130 -0.000033 -0.031654 -0.208646
131 -0.000024 -0.027697 -0.196524
132 -0.000236 -0.029671 -0.194866
133 -0.178387 0.003455 -0.015271
134 0.118066 -0.015395 -0.020097
----------------------------------------
Tot -0.117405 0.017961 0.669448
----------------------------------------
Max 1.054148
Res 0.161314 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.228838 constrained
Stress-tensor-Voigt (kbar): -20.41 -17.13 -7.87 -0.03 -0.27 0.10
(Free)E + p*V (eV/cell) -118041.5059
Target enthalpy (eV/cell) -118091.5904
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 2.090 0.474 0.034 0.177 0.265 0.109 0.121 0.069 0.169
0.159 0.125 0.106 0.135 0.149
134 2.091 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.169
0.159 0.126 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.786 -0.010 1.716 1.845 1.681 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.903 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.788 1.843 -0.030 1.600 1.921 1.720 -0.061 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.755 1.803 -0.018 1.755 1.766 1.695 -0.099 -0.089 -0.083
0.007 0.006 0.004 0.003 0.005
5 6.789 1.845 -0.031 1.602 1.914 1.724 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.759 1.804 -0.020 1.756 1.767 1.699 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.782 1.896 -0.057 1.736 1.764 1.733 -0.108 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.865 -0.039 1.680 1.885 1.677 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.795 1.842 -0.030 1.685 1.903 1.669 -0.087 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.637 1.929 1.699 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.807 1.774 -0.009 1.757 1.797 1.714 -0.095 -0.078 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.797 1.886 -0.054 1.731 1.775 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.720 1.772 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.801 1.887 -0.056 1.728 1.776 1.743 -0.108 -0.111 -0.097
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.723 1.771 1.770 -0.092 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.762 1.770 1.742 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.806 1.855 -0.040 1.725 1.777 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.796 1.861 -0.041 1.728 1.777 1.736 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.787 1.704 1.741 -0.103 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.762 1.826 -0.026 1.784 1.702 1.741 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.721 1.769 1.728 -0.093 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.817 1.888 -0.060 1.792 1.792 1.712 -0.122 -0.113 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.844 1.859 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.765 1.760 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.758 1.763 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.780 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.214 0.439 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.239 0.204 0.200
14 11.179 0.337 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.213 0.441 0.225 1.973 1.980 1.970 1.991 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.199
16 11.180 0.342 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.228
20 11.130 0.029 0.445 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.246
21 11.186 0.363 0.222 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.130 0.027 0.446 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.247
23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.225
24 11.124 0.440 0.193 1.979 1.986 1.977 1.977 1.974 0.009
0.003 0.002 0.006 0.010 0.205 0.137 0.225
37 11.214 0.288 0.303 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.243
38 11.200 0.380 0.214 1.977 1.978 1.975 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.204 0.363 0.236 1.976 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.227
41 11.202 0.367 0.232 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.205 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.228
43 11.229 0.413 0.207 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.229 0.250
44 11.198 0.356 0.243 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
45 11.201 0.392 0.207 1.976 1.979 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.200 0.396 0.214 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.216
47 11.223 0.408 0.208 1.974 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.194 0.351 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.177 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 489 MB
siesta: ==============================
Begin CG move = 109
==============================
outcoor: Atomic coordinates (fractional):
0.49237183 0.44117403 0.37537303 2 1 O
0.48638515 0.91733663 0.37812101 2 2 O
0.98431597 0.15827795 0.38124366 2 3 O
0.99554721 0.65358396 0.37559426 2 4 O
0.65508019 0.16005200 0.38228158 2 5 O
0.63997862 0.65360740 0.37538250 2 6 O
0.81917120 0.43770181 0.37790922 2 7 O
0.81685729 0.89966872 0.38167216 2 8 O
0.14461422 0.44062313 0.37560000 2 9 O
0.14979778 0.91702592 0.37814830 2 10 O
0.32082845 0.18222241 0.37844052 2 11 O
0.31769783 0.66270416 0.37765277 2 12 O
0.64145650 0.32114159 0.37770544 3 13 Zn
0.64965359 0.83844572 0.36693106 3 14 Zn
0.99444937 0.32056069 0.37812293 3 15 Zn
0.98553336 0.83968173 0.36688897 3 16 Zn
0.31768721 0.34419949 0.36709213 3 17 Zn
0.31839884 0.84669309 0.36744074 3 18 Zn
0.48268263 0.08736803 0.36960788 3 19 Zn
0.68172315 0.50595063 0.34678005 3 20 Zn
0.16014179 0.08723830 0.36961681 3 21 Zn
-0.04570499 0.50412642 0.34695326 3 22 Zn
0.81839652 0.07017874 0.37187701 3 23 Zn
0.81771494 0.60846789 0.39162725 3 24 Zn
0.64725689 0.34926176 0.32605637 2 25 O
0.65387285 0.83781022 0.32346821 2 26 O
0.98545621 0.34686553 0.32631124 2 27 O
0.98108531 0.83810305 0.32354096 2 28 O
0.31453263 0.34159262 0.32387289 2 29 O
0.31798013 0.83214607 0.32364164 2 30 O
0.48383003 0.09026174 0.32386571 2 31 O
0.48722699 0.59076275 0.32813819 2 32 O
0.15232226 0.08935733 0.32392391 2 33 O
0.14687624 0.59126458 0.32819803 2 34 O
0.81746320 0.09374079 0.32498425 2 35 O
0.81832381 0.57658359 0.31885406 2 36 O
0.81714486 0.39207304 0.30608395 3 37 Zn
0.81762974 0.92975556 0.30946985 3 38 Zn
0.15217049 0.42009628 0.30886267 3 39 Zn
0.15154667 0.92201008 0.31090103 3 40 Zn
0.47575503 0.42023728 0.30918574 3 41 Zn
0.48375319 0.92203012 0.31087639 3 42 Zn
0.64993882 0.17062845 0.31046878 3 43 Zn
0.65058115 0.68133868 0.30702419 3 44 Zn
0.31772371 0.17119013 0.30939309 3 45 Zn
0.31801107 0.67155315 0.30891086 3 46 Zn
0.98587893 0.17001499 0.31101268 3 47 Zn
0.98474771 0.68164766 0.30710537 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
0.16387226 0.59459354 0.36809773 1 133 Al
0.47145686 0.59477902 0.36800993 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 110
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = 0.0000 -0.0000 -6.2043 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.5913 -118091.5870 -118091.5870 0.0004 -4.0611
Dipole moment in unit cell = 0.0000 -0.0000 -6.1705 D
Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e
siesta: E_KS(eV) = -118091.5917
siesta: Atomic forces (eV/Ang):
1 -0.071893 -0.063572 0.055759
2 -0.050887 0.058240 -0.026855
3 0.071824 -0.013288 0.036173
4 -0.039665 0.033664 0.026973
5 -0.029340 -0.124175 0.040385
6 0.068030 0.001478 0.054802
7 -0.106819 -0.045395 0.120483
8 0.138123 0.025604 -0.014962
9 -0.020367 0.003634 0.055549
10 0.087510 0.055799 -0.053737
11 -0.002968 0.026479 -0.014085
12 0.021791 -0.015823 0.033422
13 -0.018115 0.013694 0.190687
14 0.086232 -0.029637 -0.049066
15 -0.010310 -0.067427 0.100953
16 -0.098165 -0.154747 0.027636
17 0.040334 0.009312 0.052462
18 -0.128035 0.059410 0.048924
19 0.045986 -0.030256 0.047985
20 0.009004 -0.169975 0.110632
21 -0.022538 -0.071891 0.051945
22 -0.075191 0.162597 0.053021
23 -0.033186 -0.070376 0.022550
24 0.023804 -0.034242 -0.008527
25 -0.046712 -0.226716 -0.087191
26 0.022496 0.022434 -0.021446
27 0.014635 -0.110107 -0.108156
28 -0.002680 0.041670 -0.030927
29 -0.001577 -0.082060 -0.045745
30 -0.031436 0.041662 -0.020464
31 0.068025 0.013742 -0.014951
32 0.050911 -0.037605 -0.091338
33 -0.011980 0.063968 -0.011290
34 -0.005882 -0.111903 -0.103011
35 -0.046157 0.011919 0.009969
36 -0.030841 -0.010002 0.054937
37 -0.000021 0.030700 -0.110182
38 -0.008120 0.009145 0.123858
39 0.120476 0.056904 0.074647
40 0.004307 0.040158 -0.073037
41 0.014360 0.044493 -0.067734
42 0.030588 0.115770 -0.065662
43 0.011205 0.011591 0.043789
44 0.041379 0.006947 0.134594
45 -0.010536 -0.059185 0.035561
46 -0.080068 0.072996 -0.036068
47 -0.017862 0.043022 0.002842
48 -0.022774 -0.006033 0.183090
49 0.011941 0.006448 -0.758666
50 -0.005528 -0.063758 0.297218
51 -0.073857 0.296134 0.552069
52 -0.036053 -0.123806 0.546021
53 0.025965 0.283470 0.641248
54 0.040585 -0.120930 0.540625
55 0.073551 0.356743 0.905794
56 -0.077031 -0.174005 0.390898
57 -0.076967 0.352358 0.889765
58 0.077551 -0.192290 0.296329
59 0.005233 0.274411 0.523999
60 -0.001749 -0.331531 1.055197
61 0.008337 0.054129 0.053147
62 -0.007724 0.035042 -0.066631
63 -0.047808 -0.036223 0.146381
64 -0.025111 0.007105 -0.308474
65 0.049043 -0.034803 0.162352
66 0.043595 0.030699 -0.308099
67 0.013988 -0.377113 -0.246530
68 -0.006151 0.375604 -0.035244
69 0.102994 -0.388180 -0.405186
70 0.100547 0.384513 -0.154173
71 -0.123600 -0.345445 -0.388906
72 -0.092006 0.387624 -0.158986
73 -0.001789 0.014784 -0.048954
74 -0.000889 -0.015076 0.201130
75 0.015398 0.023410 -0.068634
76 0.017143 0.001866 0.140200
77 -0.008834 0.021800 -0.079135
78 -0.010565 -0.002731 0.135877
79 -0.003055 0.089896 0.104418
80 0.001398 -0.087122 0.027936
81 -0.001270 0.093210 0.110932
82 -0.020177 -0.083227 0.049264
83 0.003919 0.089708 0.119571
84 0.020217 -0.085040 0.058146
85 0.010174 -0.038350 0.094261
86 0.019916 0.115217 -0.005970
87 -0.004007 -0.032427 0.108437
88 -0.002601 0.111962 0.011933
89 -0.008313 -0.039886 0.096153
90 -0.020295 0.113395 -0.000809
91 0.007639 -0.050812 -0.176161
92 0.007317 0.019515 -0.098512
93 0.001434 -0.066288 -0.193666
94 0.001696 0.013073 -0.116366
95 -0.009799 -0.051477 -0.181595
96 -0.009528 0.022727 -0.096810
97 0.000694 0.041261 0.150540
98 0.000916 0.001934 0.185678
99 -0.002944 0.042689 0.154627
100 -0.003852 0.002558 0.193746
101 0.002831 0.041564 0.154998
102 0.004606 0.002152 0.194055
103 0.001941 -0.007135 0.052508
104 0.001945 -0.030717 0.013753
105 0.000931 -0.009006 0.044330
106 0.001227 -0.030742 0.009066
107 -0.002559 -0.007670 0.045243
108 -0.002006 -0.030240 0.012070
109 -0.001682 -0.171635 -0.160907
110 -0.003137 -0.163679 -0.188930
111 0.001378 -0.170797 -0.160768
112 0.003122 -0.163131 -0.188764
113 -0.000772 -0.169413 -0.163546
114 -0.000907 -0.162155 -0.192991
115 0.002217 0.046563 -0.210813
116 0.000524 0.090695 -0.204619
117 -0.002912 0.046352 -0.209871
118 -0.002199 0.088771 -0.205642
119 0.000374 0.044616 -0.209881
120 -0.000193 0.088255 -0.201551
121 0.000418 0.074289 -0.341931
122 0.000707 0.059555 -0.333877
123 -0.000012 0.075939 -0.335860
124 0.000254 0.060044 -0.330007
125 -0.000468 0.073753 -0.349842
126 -0.000765 0.058147 -0.345254
127 0.000014 -0.029293 -0.208341
128 0.000200 -0.031754 -0.209966
129 0.000027 -0.029864 -0.213245
130 -0.000032 -0.032133 -0.212150
131 -0.000025 -0.028171 -0.200036
132 -0.000236 -0.030150 -0.198373
133 -0.173552 0.005503 -0.015788
134 0.121026 -0.016329 -0.022111
----------------------------------------
Tot -0.121132 0.007566 0.696538
----------------------------------------
Max 1.055197
Res 0.161303 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.226716 constrained
Stress-tensor-Voigt (kbar): -20.41 -17.13 -7.88 -0.02 -0.27 0.10
(Free)E + p*V (eV/cell) -118041.4941
Target enthalpy (eV/cell) -118091.5917
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 2.091 0.474 0.034 0.177 0.265 0.109 0.121 0.069 0.169
0.159 0.125 0.106 0.134 0.149
134 2.091 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.169
0.159 0.126 0.106 0.134 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.786 -0.010 1.716 1.845 1.681 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.903 1.672 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.788 1.843 -0.030 1.600 1.921 1.720 -0.061 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.755 1.803 -0.018 1.755 1.765 1.695 -0.099 -0.089 -0.083
0.007 0.006 0.004 0.003 0.005
5 6.789 1.845 -0.031 1.602 1.914 1.724 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.759 1.804 -0.020 1.756 1.766 1.699 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.782 1.896 -0.057 1.735 1.764 1.733 -0.108 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.865 -0.039 1.680 1.885 1.677 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.795 1.842 -0.030 1.685 1.903 1.669 -0.087 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.032 1.637 1.929 1.699 -0.072 -0.149 -0.087
0.005 0.006 0.003 0.006 0.007
12 6.807 1.774 -0.009 1.757 1.797 1.713 -0.095 -0.078 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.886 -0.054 1.731 1.775 1.737 -0.108 -0.111 -0.096
0.009 0.006 0.008 0.007 0.006
26 6.807 1.859 -0.042 1.720 1.772 1.770 -0.091 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.801 1.887 -0.056 1.728 1.776 1.743 -0.108 -0.111 -0.097
0.009 0.007 0.008 0.007 0.006
28 6.808 1.859 -0.043 1.723 1.771 1.770 -0.092 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.762 1.770 1.742 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.806 1.855 -0.040 1.725 1.777 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.795 1.861 -0.041 1.728 1.777 1.736 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.787 1.704 1.741 -0.103 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.729 1.780 1.737 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.762 1.826 -0.026 1.784 1.702 1.741 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.782 1.863 -0.040 1.721 1.769 1.728 -0.093 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.817 1.888 -0.060 1.792 1.792 1.712 -0.122 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.844 1.859 -0.048 1.784 1.750 1.783 -0.110 -0.099 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.765 1.760 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.758 1.762 1.755 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.820 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.007 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.746 1.754 1.762 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.830 1.857 -0.045 1.781 1.746 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.830 1.857 -0.045 1.781 1.746 1.774 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.751 1.764 1.763 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.774 1.735 1.761 -0.104 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.214 0.439 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.007 0.238 0.204 0.200
14 11.179 0.337 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.213 0.441 0.225 1.973 1.980 1.970 1.991 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.199
16 11.180 0.342 0.244 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.007 0.007 0.205 0.235 0.250
17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.229 0.228
20 11.130 0.029 0.445 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.246
21 11.186 0.363 0.222 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.229
22 11.130 0.027 0.446 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.005 0.005 0.252 0.243 0.247
23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.225
24 11.124 0.440 0.193 1.979 1.986 1.977 1.977 1.974 0.009
0.003 0.002 0.006 0.010 0.205 0.137 0.225
37 11.213 0.288 0.303 1.982 1.979 1.969 1.976 1.972 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.243
38 11.200 0.380 0.214 1.977 1.978 1.975 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.228
39 11.203 0.363 0.236 1.976 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.201 0.367 0.232 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.205 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.228
43 11.229 0.413 0.207 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.214 0.229 0.250
44 11.198 0.356 0.243 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
45 11.201 0.392 0.207 1.976 1.979 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.200 0.396 0.214 1.981 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.216
47 11.224 0.408 0.208 1.974 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.194 0.351 0.245 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.232
62 11.148 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.177 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.176 0.338 0.234 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
119 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
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 1.097 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 = 1128.000
cgvc: Finished line minimization 41. Mean atomic displacement = 0.0163
* Maximum dynamic memory allocated = 489 MB
siesta: ==============================
Begin CG move = 110
==============================
outcoor: Atomic coordinates (fractional):
0.49208719 0.44108085 0.37521672 2 1 O
0.48591345 0.91805562 0.37812354 2 2 O
0.98457471 0.15852260 0.38143247 2 3 O
0.99536347 0.65364323 0.37522534 2 4 O
0.65505468 0.15931320 0.38268422 2 5 O
0.64019608 0.65365317 0.37510881 2 6 O
0.81828761 0.43714030 0.37816496 2 7 O
0.81778571 0.89964938 0.38182155 2 8 O
0.14471300 0.44075382 0.37545530 2 9 O
0.15051316 0.91748717 0.37806508 2 10 O
0.32080676 0.18259749 0.37850068 2 11 O
0.31778620 0.66214439 0.37750174 2 12 O
0.64070432 0.32097415 0.37843626 3 13 Zn
0.65016050 0.83842626 0.36684167 3 14 Zn
0.99481155 0.31970825 0.37871072 3 15 Zn
0.98529549 0.83892412 0.36687927 3 16 Zn
0.31800272 0.34412598 0.36708124 3 17 Zn
0.31755923 0.84709754 0.36750842 3 18 Zn
0.48314545 0.08744939 0.36978157 3 19 Zn
0.68133870 0.50260676 0.34688860 3 20 Zn
0.15981329 0.08701513 0.36973948 3 21 Zn
-0.04601189 0.50274485 0.34695716 3 22 Zn
0.81812272 0.06991516 0.37197248 3 23 Zn
0.81775921 0.60896036 0.39113678 3 24 Zn
0.64685390 0.34756011 0.32590767 2 25 O
0.65399155 0.83790288 0.32340125 2 26 O
0.98551377 0.34577502 0.32609701 2 27 O
0.98086408 0.83839479 0.32344119 2 28 O
0.31448520 0.34101808 0.32385190 2 29 O
0.31783100 0.83246997 0.32368276 2 30 O
0.48443356 0.09055700 0.32387888 2 31 O
0.48773973 0.59039984 0.32788435 2 32 O
0.15227703 0.08972557 0.32395853 2 33 O
0.14687004 0.59067278 0.32789362 2 34 O
0.81707726 0.09372010 0.32507250 2 35 O
0.81822815 0.57632069 0.31900167 2 36 O
0.81704612 0.39237921 0.30582733 3 37 Zn
0.81760412 0.92979654 0.30961249 3 38 Zn
0.15317787 0.42041700 0.30888209 3 39 Zn
0.15151328 0.92231396 0.31082428 3 40 Zn
0.47580826 0.42056172 0.30908157 3 41 Zn
0.48397236 0.92259626 0.31088357 3 42 Zn
0.65012235 0.17035244 0.31058068 3 43 Zn
0.65029543 0.68107953 0.30727838 3 44 Zn
0.31760765 0.17083090 0.30944283 3 45 Zn
0.31724577 0.67203142 0.30883788 3 46 Zn
0.98567090 0.16981991 0.31103430 3 47 Zn
0.98438767 0.68115405 0.30745850 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
0.16288614 0.59477262 0.36776784 1 133 Al
0.47258803 0.59474449 0.36769570 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 111
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.6889 D
Electric field for dipole correction = -0.000000 0.000000 0.001572 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6157 -118091.6147 -118091.6147 0.0194 -4.0961
Dipole moment in unit cell = 0.0000 -0.0000 -7.3588 D
Electric field for dipole correction = -0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 2 -118091.6488 -118091.5725 -118091.5725 0.0256 -3.9586
Dipole moment in unit cell = 0.0000 -0.0000 -6.3254 D
Electric field for dipole correction = -0.000000 0.000000 0.001748 Ry/Bohr/e
siesta: 3 -118091.6043 -118091.6050 -118091.6054 0.0116 -4.0416
Dipole moment in unit cell = 0.0000 -0.0000 -6.3471 D
Electric field for dipole correction = -0.000000 0.000000 0.001754 Ry/Bohr/e
siesta: 4 -118091.6043 -118091.6029 -118091.6029 0.0091 -4.0422
Dipole moment in unit cell = 0.0000 -0.0000 -6.0005 D
Electric field for dipole correction = -0.000000 0.000000 0.001659 Ry/Bohr/e
siesta: 5 -118091.6057 -118091.6016 -118091.6017 0.0032 -4.0827
Dipole moment in unit cell = 0.0000 -0.0000 -6.0283 D
Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e
siesta: 6 -118091.6042 -118091.6013 -118091.6013 0.0011 -4.0722
Dipole moment in unit cell = 0.0000 -0.0000 -6.0333 D
Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e
siesta: 7 -118091.6041 -118091.6013 -118091.6013 0.0015 -4.0693
Dipole moment in unit cell = 0.0000 -0.0000 -6.0279 D
Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e
siesta: 8 -118091.6039 -118091.6023 -118091.6023 0.0005 -4.0715
Dipole moment in unit cell = 0.0000 -0.0000 -6.0298 D
Electric field for dipole correction = -0.000000 0.000000 0.001667 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6023
siesta: Atomic forces (eV/Ang):
1 0.031726 -0.059919 0.062238
2 0.099124 -0.132294 -0.070459
3 -0.041537 -0.281501 0.079164
4 -0.073248 0.047818 0.039854
5 0.000155 0.042768 0.006140
6 0.089378 0.024293 0.045561
7 -0.019110 -0.042386 0.100469
8 -0.029052 -0.026291 -0.023681
9 -0.143649 -0.029511 0.054576
10 -0.275237 -0.027450 -0.001424
11 -0.008045 -0.063712 -0.011783
12 0.013677 -0.060435 -0.072893
13 0.042630 -0.127046 -0.014954
14 -0.051738 0.095357 0.013542
15 0.012836 0.377752 -0.108020
16 0.099232 0.028078 -0.000027
17 -0.052737 0.020119 -0.001155
18 0.192349 -0.117255 -0.011807
19 -0.085416 0.019135 -0.056898
20 0.097876 0.177046 -0.021308
21 0.087477 0.066105 -0.028146
22 -0.075950 0.071344 0.015136
23 0.059496 0.018482 -0.016500
24 -0.015297 -0.053626 -0.051457
25 0.011202 -0.084693 -0.107804
26 -0.003069 0.036479 0.045438
27 -0.018731 0.060964 -0.086127
28 0.048496 0.008319 0.048870
29 0.096845 -0.029087 -0.030216
30 -0.005673 0.030673 -0.035732
31 -0.036070 -0.029205 0.029502
32 0.008946 -0.028275 -0.013546
33 -0.031025 -0.014727 0.012505
34 -0.008305 -0.071303 0.022456
35 0.042043 -0.027646 0.072061
36 -0.082949 -0.062084 0.129511
37 0.016781 -0.072709 0.064624
38 -0.008961 0.030226 -0.023247
39 -0.053705 -0.050391 0.040593
40 0.007643 0.006367 -0.034278
41 -0.037087 -0.085581 -0.023481
42 -0.027243 0.014209 -0.070643
43 -0.000793 0.091181 -0.024581
44 0.081893 -0.002527 -0.066481
45 0.041054 0.005300 -0.006575
46 0.051992 0.026888 -0.025997
47 -0.014810 0.069151 -0.019139
48 -0.002110 0.065391 -0.134635
49 0.004861 0.041304 -0.929815
50 -0.005427 -0.052005 0.339095
51 -0.066845 0.297187 0.546686
52 -0.028528 -0.117764 0.545108
53 0.026906 0.287092 0.611829
54 0.032533 -0.118409 0.552890
55 0.078094 0.356388 0.902579
56 -0.078246 -0.174633 0.478984
57 -0.080387 0.345905 0.888302
58 0.076889 -0.186847 0.421098
59 0.004419 0.266553 0.531965
60 -0.002800 -0.326708 1.050742
61 0.001950 0.047258 0.056973
62 -0.002922 0.070909 -0.064545
63 -0.041144 -0.027826 0.147800
64 -0.008207 0.019836 -0.306408
65 0.048243 -0.025390 0.158378
66 0.019342 0.034481 -0.302249
67 0.005190 -0.383686 -0.246865
68 -0.001041 0.378118 -0.042417
69 0.124078 -0.396001 -0.403660
70 0.083978 0.362391 -0.136919
71 -0.134777 -0.367356 -0.395609
72 -0.079323 0.375064 -0.145238
73 -0.000731 0.016039 -0.054952
74 -0.001867 -0.020043 0.196213
75 0.013698 0.022735 -0.071128
76 0.014395 0.000484 0.140331
77 -0.008227 0.021053 -0.078876
78 -0.007295 -0.003341 0.131933
79 -0.001729 0.089966 0.104279
80 0.000970 -0.087452 0.031724
81 -0.002695 0.093800 0.113983
82 -0.017167 -0.081226 0.044832
83 0.004247 0.092098 0.122446
84 0.017754 -0.084368 0.053649
85 0.008281 -0.040488 0.095024
86 0.019234 0.115679 -0.001404
87 -0.003219 -0.033015 0.109117
88 -0.003711 0.110465 0.010712
89 -0.007194 -0.042426 0.098588
90 -0.018456 0.114423 0.002499
91 0.008198 -0.048939 -0.175159
92 0.004701 0.019083 -0.098781
93 0.001431 -0.063585 -0.194790
94 0.001712 0.013379 -0.113396
95 -0.010385 -0.050934 -0.182145
96 -0.006940 0.023206 -0.096300
97 0.000519 0.041302 0.150416
98 0.001120 0.002070 0.185671
99 -0.002489 0.043093 0.154368
100 -0.003632 0.002265 0.192727
101 0.002529 0.042043 0.154577
102 0.004212 0.001729 0.193322
103 0.001912 -0.007423 0.052491
104 0.001946 -0.030453 0.012671
105 0.000923 -0.008926 0.044683
106 0.000779 -0.030553 0.008831
107 -0.002546 -0.007773 0.045449
108 -0.001554 -0.029928 0.012009
109 -0.001513 -0.171897 -0.160283
110 -0.002858 -0.163459 -0.188478
111 0.001259 -0.171018 -0.160335
112 0.002739 -0.162947 -0.188047
113 -0.000824 -0.169988 -0.162698
114 -0.000818 -0.161950 -0.192160
115 0.002097 0.046495 -0.210619
116 0.000178 0.090680 -0.203932
117 -0.002739 0.046203 -0.209634
118 -0.001895 0.088873 -0.205011
119 0.000328 0.044531 -0.209628
120 -0.000154 0.088367 -0.201437
121 0.000363 0.073921 -0.344472
122 0.000646 0.059072 -0.336457
123 -0.000031 0.075548 -0.338433
124 0.000249 0.059546 -0.332693
125 -0.000432 0.073344 -0.352401
126 -0.000654 0.057700 -0.347819
127 0.000004 -0.028862 -0.205221
128 0.000199 -0.031318 -0.206863
129 0.000031 -0.029453 -0.210125
130 -0.000039 -0.031714 -0.209054
131 -0.000018 -0.027745 -0.196919
132 -0.000227 -0.029711 -0.195260
133 0.198168 -0.007787 0.047089
134 -0.214306 0.088491 0.031316
----------------------------------------
Tot -0.003382 0.458610 -0.146010
----------------------------------------
Max 1.050742
Res 0.165972 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.377752 constrained
Stress-tensor-Voigt (kbar): -20.23 -17.38 -7.89 0.08 -0.27 0.12
(Free)E + p*V (eV/cell) -118041.4215
Target enthalpy (eV/cell) -118091.6023
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 2.096 0.476 0.034 0.178 0.265 0.110 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.093 0.473 0.034 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.136 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.787 -0.011 1.719 1.844 1.683 -0.089 -0.103 -0.089
0.004 0.004 0.003 0.006 0.009
2 6.795 1.841 -0.030 1.681 1.904 1.673 -0.085 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.789 1.842 -0.030 1.599 1.920 1.723 -0.060 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.762 1.803 -0.019 1.755 1.770 1.701 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.788 1.845 -0.031 1.601 1.913 1.724 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.762 1.804 -0.020 1.756 1.770 1.701 -0.100 -0.090 -0.085
0.008 0.006 0.004 0.003 0.005
7 6.781 1.897 -0.057 1.734 1.763 1.732 -0.107 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.679 1.884 1.678 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.798 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.931 1.699 -0.072 -0.150 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.797 1.769 -0.006 1.754 1.795 1.706 -0.093 -0.077 -0.074
0.007 0.006 0.004 0.003 0.003
25 6.795 1.886 -0.054 1.727 1.777 1.738 -0.106 -0.111 -0.097
0.009 0.006 0.008 0.006 0.006
26 6.810 1.859 -0.043 1.722 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.797 1.886 -0.055 1.724 1.777 1.742 -0.106 -0.111 -0.097
0.009 0.007 0.008 0.006 0.006
28 6.810 1.859 -0.043 1.723 1.773 1.771 -0.092 -0.110 -0.105
0.006 0.008 0.005 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.805 1.855 -0.040 1.723 1.777 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.766 1.825 -0.027 1.785 1.705 1.743 -0.103 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.799 1.861 -0.041 1.731 1.780 1.735 -0.095 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.766 1.826 -0.027 1.784 1.705 1.744 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.785 1.863 -0.040 1.723 1.769 1.730 -0.093 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.816 1.887 -0.059 1.789 1.793 1.712 -0.122 -0.113 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.847 1.859 -0.049 1.786 1.749 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.823 1.855 -0.043 1.773 1.741 1.775 -0.106 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.828 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.856 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.734 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.770 1.745 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.216 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.182 0.343 0.243 1.968 1.981 1.975 1.977 1.973 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.251
15 11.213 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.238 0.202 0.198
16 11.181 0.343 0.243 1.968 1.981 1.975 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.153 0.343 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.007 0.230 0.226 0.209
18 11.160 0.323 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.235 0.230 0.228
20 11.131 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
21 11.184 0.361 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.024 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.248
23 11.176 0.369 0.216 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.224
24 11.124 0.436 0.195 1.979 1.987 1.977 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.139 0.225
37 11.215 0.289 0.303 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.244
38 11.198 0.378 0.215 1.976 1.978 1.975 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.201 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.245
40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.202 0.366 0.233 1.975 1.979 1.973 1.978 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.227
43 11.224 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.249
44 11.194 0.356 0.242 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.233 0.212
45 11.200 0.390 0.208 1.976 1.979 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.199 0.395 0.214 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.221 0.405 0.209 1.974 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.248
48 11.193 0.352 0.243 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.176 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.343 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 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 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 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 490 MB
siesta: ==============================
Begin CG move = 111
==============================
outcoor: Atomic coordinates (fractional):
0.49218973 0.44111441 0.37527303 2 1 O
0.48608337 0.91779662 0.37812263 2 2 O
0.98448151 0.15843447 0.38136445 2 3 O
0.99542966 0.65362188 0.37535824 2 4 O
0.65506387 0.15957934 0.38253918 2 5 O
0.64011774 0.65363668 0.37520740 2 6 O
0.81860591 0.43734257 0.37807284 2 7 O
0.81745126 0.89965635 0.38176774 2 8 O
0.14467742 0.44070674 0.37550743 2 9 O
0.15025546 0.91732101 0.37809506 2 10 O
0.32081457 0.18246238 0.37847901 2 11 O
0.31775437 0.66234604 0.37755615 2 12 O
0.64097528 0.32103447 0.37817300 3 13 Zn
0.64997790 0.83843327 0.36687387 3 14 Zn
0.99468108 0.32001533 0.37849898 3 15 Zn
0.98538118 0.83919703 0.36688277 3 16 Zn
0.31788906 0.34415246 0.36708516 3 17 Zn
0.31786168 0.84695184 0.36748404 3 18 Zn
0.48297873 0.08742008 0.36971900 3 19 Zn
0.68147719 0.50381132 0.34684950 3 20 Zn
0.15993163 0.08709553 0.36969529 3 21 Zn
-0.04590134 0.50324254 0.34695576 3 22 Zn
0.81822135 0.07001011 0.37193809 3 23 Zn
0.81774326 0.60878296 0.39131346 3 24 Zn
0.64699907 0.34817310 0.32596123 2 25 O
0.65394879 0.83786950 0.32342537 2 26 O
0.98549303 0.34616786 0.32617418 2 27 O
0.98094377 0.83828969 0.32347713 2 28 O
0.31450228 0.34122505 0.32385946 2 29 O
0.31788472 0.83235329 0.32366794 2 30 O
0.48421615 0.09045064 0.32387413 2 31 O
0.48755502 0.59053057 0.32797579 2 32 O
0.15229333 0.08959292 0.32394606 2 33 O
0.14687228 0.59088597 0.32800328 2 34 O
0.81721629 0.09372755 0.32504071 2 35 O
0.81826261 0.57641539 0.31894850 2 36 O
0.81708169 0.39226892 0.30591977 3 37 Zn
0.81761335 0.92978178 0.30956111 3 38 Zn
0.15281498 0.42030147 0.30887509 3 39 Zn
0.15152531 0.92220449 0.31085192 3 40 Zn
0.47578909 0.42044484 0.30911909 3 41 Zn
0.48389341 0.92239232 0.31088098 3 42 Zn
0.65005624 0.17045187 0.31054037 3 43 Zn
0.65039836 0.68117288 0.30718682 3 44 Zn
0.31764946 0.17096030 0.30942491 3 45 Zn
0.31752146 0.67185913 0.30886417 3 46 Zn
0.98574584 0.16989018 0.31102651 3 47 Zn
0.98451737 0.68133186 0.30733129 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
0.16324137 0.59470811 0.36788668 1 133 Al
0.47218055 0.59475693 0.36780890 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 112
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1733 D
Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6099 -118091.6002 -118091.6002 0.0055 -4.0632
Dipole moment in unit cell = 0.0000 -0.0000 -5.7660 D
Electric field for dipole correction = -0.000000 0.000000 0.001594 Ry/Bohr/e
siesta: 2 -118091.6180 -118091.6109 -118091.6109 0.0063 -4.0953
Dipole moment in unit cell = 0.0000 -0.0000 -5.9931 D
Electric field for dipole correction = -0.000000 0.000000 0.001656 Ry/Bohr/e
siesta: 3 -118091.6112 -118091.6059 -118091.6059 0.0026 -4.0772
Dipole moment in unit cell = 0.0000 -0.0000 -6.1078 D
Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e
siesta: 4 -118091.6098 -118091.6076 -118091.6076 0.0010 -4.0644
Dipole moment in unit cell = 0.0000 -0.0000 -6.1088 D
Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e
siesta: 5 -118091.6097 -118091.6082 -118091.6083 0.0009 -4.0637
Dipole moment in unit cell = 0.0000 -0.0000 -6.0843 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: 6 -118091.6099 -118091.6094 -118091.6094 0.0005 -4.0692
Dipole moment in unit cell = 0.0000 -0.0000 -6.0865 D
Electric field for dipole correction = -0.000000 0.000000 0.001682 Ry/Bohr/e
siesta: 7 -118091.6099 -118091.6094 -118091.6095 0.0004 -4.0687
Dipole moment in unit cell = 0.0000 -0.0000 -6.0922 D
Electric field for dipole correction = -0.000000 0.000000 0.001684 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6095
siesta: Atomic forces (eV/Ang):
1 -0.006963 -0.062131 0.060826
2 0.046319 -0.063718 -0.054364
3 -0.001408 -0.186861 0.064529
4 -0.062553 0.043096 0.039411
5 -0.009259 -0.018956 0.017719
6 0.081038 0.014183 0.047808
7 -0.049901 -0.044569 0.109142
8 0.029124 -0.008746 -0.020328
9 -0.097812 -0.019293 0.055718
10 -0.147070 0.001806 -0.019468
11 -0.007109 -0.032682 -0.013429
12 0.016942 -0.045747 -0.035947
13 0.019231 -0.078828 0.065889
14 0.002981 0.054196 -0.017716
15 0.000917 0.207210 -0.068527
16 0.031692 -0.039567 0.007379
17 -0.022218 0.017294 0.015044
18 0.081382 -0.053276 0.009863
19 -0.040111 -0.000582 -0.019316
20 0.059900 0.098278 0.032173
21 0.054518 0.017555 0.000909
22 -0.072045 0.119540 0.034585
23 0.029399 -0.011466 0.000174
24 0.000787 -0.052224 -0.057745
25 -0.008545 -0.138824 -0.101364
26 0.006148 0.032038 0.020850
27 -0.004805 -0.000833 -0.097077
28 0.029923 0.020460 0.020475
29 0.062298 -0.046982 -0.037352
30 -0.015114 0.035088 -0.031383
31 0.001541 -0.012488 0.012583
32 0.022732 -0.032788 -0.038115
33 -0.023520 0.013222 0.003049
34 -0.006804 -0.085144 -0.020775
35 0.010989 -0.013470 0.046973
36 -0.065957 -0.042443 0.101056
37 0.010663 -0.033908 -0.004953
38 -0.013324 0.017694 0.026725
39 0.005263 -0.009115 0.051346
40 -0.000423 0.011971 -0.053354
41 -0.016662 -0.033623 -0.036990
42 -0.010373 0.039767 -0.068230
43 0.010187 0.062194 0.004943
44 0.069106 0.001325 0.004440
45 0.024625 -0.017317 0.009761
46 0.003698 0.047455 -0.021026
47 -0.015131 0.061830 -0.010188
48 -0.011355 0.037484 -0.027257
49 0.007396 0.028184 -0.868514
50 -0.005688 -0.056202 0.325085
51 -0.068837 0.296516 0.549758
52 -0.031151 -0.120096 0.545059
53 0.026166 0.285667 0.622718
54 0.035622 -0.119504 0.548495
55 0.076656 0.356964 0.905391
56 -0.077900 -0.174138 0.450275
57 -0.079331 0.348887 0.889663
58 0.077137 -0.188907 0.380585
59 0.004696 0.269968 0.530109
60 -0.002460 -0.328640 1.052588
61 0.004354 0.049558 0.055127
62 -0.004657 0.057771 -0.065565
63 -0.043684 -0.031064 0.147038
64 -0.014200 0.015173 -0.307248
65 0.048559 -0.029040 0.159663
66 0.027936 0.033201 -0.304476
67 0.008419 -0.381433 -0.247003
68 -0.002933 0.377487 -0.039901
69 0.116330 -0.393120 -0.404157
70 0.090069 0.370688 -0.143172
71 -0.130756 -0.359223 -0.393167
72 -0.083948 0.379822 -0.150349
73 -0.001129 0.015614 -0.053234
74 -0.001426 -0.018096 0.197789
75 0.014405 0.023013 -0.070717
76 0.015386 0.001107 0.140164
77 -0.008506 0.021414 -0.079482
78 -0.008478 -0.003061 0.133243
79 -0.002259 0.090055 0.104056
80 0.001130 -0.087620 0.030009
81 -0.002191 0.093645 0.112760
82 -0.018293 -0.082209 0.046259
83 0.004176 0.091265 0.121140
84 0.018657 -0.084859 0.055116
85 0.008938 -0.039734 0.094904
86 0.019513 0.115514 -0.002950
87 -0.003485 -0.032813 0.109068
88 -0.003336 0.110942 0.011147
89 -0.007592 -0.041523 0.097876
90 -0.019141 0.114047 0.001347
91 0.008029 -0.049636 -0.175389
92 0.005590 0.019313 -0.098465
93 0.001412 -0.064614 -0.194310
94 0.001721 0.013361 -0.114252
95 -0.010186 -0.051194 -0.181815
96 -0.007832 0.023130 -0.096251
97 0.000571 0.041225 0.150248
98 0.001042 0.001995 0.185546
99 -0.002659 0.042886 0.154250
100 -0.003735 0.002315 0.192994
101 0.002640 0.041814 0.154514
102 0.004361 0.001853 0.193479
103 0.001930 -0.007192 0.052333
104 0.001952 -0.030505 0.012887
105 0.000923 -0.008834 0.044372
106 0.000939 -0.030588 0.008758
107 -0.002547 -0.007617 0.045202
108 -0.001719 -0.030006 0.011864
109 -0.001578 -0.171868 -0.160230
110 -0.002956 -0.163615 -0.188401
111 0.001308 -0.171002 -0.160222
112 0.002869 -0.163089 -0.188071
113 -0.000807 -0.169855 -0.162735
114 -0.000843 -0.162100 -0.192242
115 0.002136 0.046558 -0.210464
116 0.000299 0.090734 -0.203989
117 -0.002796 0.046293 -0.209495
118 -0.002000 0.088888 -0.205050
119 0.000344 0.044597 -0.209496
120 -0.000166 0.088378 -0.201289
121 0.000387 0.073841 -0.344774
122 0.000670 0.059035 -0.336734
123 -0.000032 0.075473 -0.338729
124 0.000259 0.059527 -0.332920
125 -0.000449 0.073279 -0.352700
126 -0.000700 0.057650 -0.348102
127 0.000006 -0.028817 -0.204865
128 0.000198 -0.031274 -0.206508
129 0.000030 -0.029406 -0.209772
130 -0.000038 -0.031666 -0.208697
131 -0.000020 -0.027700 -0.196562
132 -0.000228 -0.029667 -0.194905
133 0.064944 0.000454 0.026892
134 -0.093707 0.057077 0.015316
----------------------------------------
Tot -0.043325 0.332753 0.116188
----------------------------------------
Max 1.052588
Res 0.160967 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.207210 constrained
Stress-tensor-Voigt (kbar): -20.29 -17.29 -7.88 0.05 -0.26 0.12
(Free)E + p*V (eV/cell) -118041.4733
Target enthalpy (eV/cell) -118091.6095
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 2.094 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.092 0.473 0.034 0.177 0.264 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.786 -0.011 1.718 1.844 1.683 -0.089 -0.104 -0.089
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.681 1.904 1.672 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.789 1.843 -0.030 1.600 1.920 1.722 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.759 1.803 -0.019 1.755 1.768 1.699 -0.099 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.788 1.845 -0.031 1.601 1.914 1.724 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.006 0.007
6 6.761 1.804 -0.020 1.756 1.769 1.700 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.781 1.897 -0.057 1.735 1.763 1.732 -0.107 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.679 1.885 1.678 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.716 1.843 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.797 1.842 -0.030 1.684 1.905 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.800 1.771 -0.007 1.754 1.796 1.708 -0.093 -0.077 -0.075
0.007 0.006 0.004 0.003 0.003
25 6.796 1.886 -0.054 1.728 1.776 1.738 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.110 -0.105
0.006 0.007 0.006 0.008 0.007
27 6.799 1.887 -0.055 1.725 1.777 1.742 -0.107 -0.111 -0.097
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.723 1.772 1.771 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.805 1.855 -0.040 1.724 1.777 1.762 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.796 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.766 1.826 -0.027 1.786 1.705 1.743 -0.103 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.799 1.861 -0.041 1.730 1.780 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.722 1.769 1.729 -0.093 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.816 1.887 -0.060 1.790 1.792 1.712 -0.122 -0.113 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.786 1.749 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.765 1.760 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
51 6.823 1.855 -0.043 1.773 1.740 1.775 -0.106 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.821 1.855 -0.043 1.771 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.758 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.856 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.751 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.774 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.203 0.200
14 11.181 0.341 0.244 1.968 1.981 1.975 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.213 0.442 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.238 0.202 0.198
16 11.181 0.343 0.244 1.968 1.981 1.975 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.153 0.343 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.007 0.230 0.226 0.209
18 11.161 0.324 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.198 0.232 0.250
19 11.186 0.360 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.235 0.230 0.228
20 11.131 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.247
21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.025 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.252 0.243 0.248
23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.224 0.225
24 11.124 0.438 0.194 1.979 1.986 1.977 1.977 1.974 0.009
0.003 0.002 0.006 0.010 0.206 0.138 0.225
37 11.214 0.289 0.303 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.243
38 11.199 0.379 0.215 1.977 1.978 1.975 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.202 0.360 0.237 1.975 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.245
40 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.201 0.366 0.233 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006
0.005 0.007 0.004 0.006 0.236 0.226 0.227
43 11.226 0.407 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.215 0.229 0.249
44 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
45 11.200 0.391 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.199 0.395 0.214 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.222 0.406 0.209 1.974 1.981 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.214 0.228 0.249
48 11.193 0.352 0.244 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.178 0.340 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.312 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.231
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.338 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 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 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 42. Mean atomic displacement = 0.0105
* Maximum dynamic memory allocated = 491 MB
siesta: ==============================
Begin CG move = 112
==============================
outcoor: Atomic coordinates (fractional):
0.49201777 0.44061839 0.37531603 2 1 O
0.48629216 0.91760996 0.37802996 2 2 O
0.98457178 0.15715019 0.38155028 2 3 O
0.99482320 0.65396381 0.37528029 2 4 O
0.65497478 0.15914715 0.38272890 2 5 O
0.64089528 0.65375959 0.37518158 2 6 O
0.81783073 0.43679119 0.37836200 2 7 O
0.81806686 0.89958407 0.38179177 2 8 O
0.14388177 0.44061583 0.37554622 2 9 O
0.14928322 0.91751672 0.37802861 2 10 O
0.32074533 0.18236913 0.37847965 2 11 O
0.31793389 0.66178663 0.37743450 2 12 O
0.64084201 0.32038569 0.37857546 3 13 Zn
0.65020375 0.83882612 0.36680801 3 14 Zn
0.99483210 0.32120970 0.37861330 3 15 Zn
0.98555759 0.83860509 0.36689165 3 16 Zn
0.31782419 0.34425121 0.36710677 3 17 Zn
0.31822423 0.84671801 0.36752779 3 18 Zn
0.48281941 0.08744794 0.36975439 3 19 Zn
0.68183637 0.50321562 0.34694785 3 20 Zn
0.16026699 0.08713704 0.36974536 3 21 Zn
-0.04663749 0.50357979 0.34701689 3 22 Zn
0.81836399 0.06982117 0.37197613 3 23 Zn
0.81776748 0.60859169 0.39102005 3 24 Zn
0.64676682 0.34647436 0.32572779 2 25 O
0.65404819 0.83814291 0.32343483 2 26 O
0.98547479 0.34573056 0.32592222 2 27 O
0.98111167 0.83855624 0.32347296 2 28 O
0.31501517 0.34065067 0.32378681 2 29 O
0.31769679 0.83274066 0.32363013 2 30 O
0.48446791 0.09047507 0.32390102 2 31 O
0.48795173 0.59014477 0.32780976 2 32 O
0.15207473 0.08983622 0.32396499 2 33 O
0.14681177 0.59002273 0.32784713 2 34 O
0.81715748 0.09361982 0.32515653 2 35 O
0.81766192 0.57599778 0.31918098 2 36 O
0.81713365 0.39213937 0.30580978 3 37 Zn
0.81748952 0.92992874 0.30966355 3 38 Zn
0.15325816 0.42036090 0.30897124 3 39 Zn
0.15150850 0.92241310 0.31072965 3 40 Zn
0.47566794 0.42032462 0.30901417 3 41 Zn
0.48389154 0.92291005 0.31076626 3 42 Zn
0.65021573 0.17080239 0.31059313 3 43 Zn
0.65087513 0.68108022 0.30729496 3 44 Zn
0.31781372 0.17069030 0.30946140 3 45 Zn
0.31725045 0.67239893 0.30879909 3 46 Zn
0.98553447 0.17027002 0.31101751 3 47 Zn
0.98427812 0.68141374 0.30742394 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
0.16340571 0.59478227 0.36780258 1 133 Al
0.47182809 0.59516510 0.36771105 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 113
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.9358 D
Electric field for dipole correction = -0.000000 0.000000 0.001641 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6168 -118091.5808 -118091.5808 0.0408 -4.0742
Dipole moment in unit cell = 0.0000 -0.0000 -6.4808 D
Electric field for dipole correction = -0.000000 0.000000 0.001791 Ry/Bohr/e
siesta: 2 -118091.6236 -118091.5961 -118091.5962 0.0169 -4.0404
Dipole moment in unit cell = 0.0000 -0.0000 -6.2947 D
Electric field for dipole correction = -0.000000 0.000000 0.001740 Ry/Bohr/e
siesta: 3 -118091.6119 -118091.5949 -118091.5949 0.0126 -4.0515
Dipole moment in unit cell = 0.0000 -0.0000 -5.9995 D
Electric field for dipole correction = -0.000000 0.000000 0.001658 Ry/Bohr/e
siesta: 4 -118091.6109 -118091.6039 -118091.6039 0.0037 -4.0733
Dipole moment in unit cell = 0.0000 -0.0000 -5.9625 D
Electric field for dipole correction = -0.000000 0.000000 0.001648 Ry/Bohr/e
siesta: 5 -118091.6112 -118091.6052 -118091.6052 0.0038 -4.0760
Dipole moment in unit cell = 0.0000 -0.0000 -6.0624 D
Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e
siesta: 6 -118091.6093 -118091.6066 -118091.6066 0.0013 -4.0632
Dipole moment in unit cell = 0.0000 -0.0000 -6.0630 D
Electric field for dipole correction = -0.000000 0.000000 0.001676 Ry/Bohr/e
siesta: 7 -118091.6092 -118091.6067 -118091.6067 0.0012 -4.0635
Dipole moment in unit cell = 0.0000 -0.0000 -6.0454 D
Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e
siesta: 8 -118091.6093 -118091.6076 -118091.6077 0.0006 -4.0677
Dipole moment in unit cell = 0.0000 -0.0000 -6.0470 D
Electric field for dipole correction = -0.000000 0.000000 0.001671 Ry/Bohr/e
siesta: 9 -118091.6093 -118091.6084 -118091.6084 0.0003 -4.0678
Dipole moment in unit cell = 0.0000 -0.0000 -6.0498 D
Electric field for dipole correction = -0.000000 0.000000 0.001672 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6085
siesta: Atomic forces (eV/Ang):
1 0.011808 0.132889 0.018116
2 0.012047 -0.039900 -0.009693
3 0.045626 0.388713 0.058240
4 0.158055 -0.050828 -0.020117
5 -0.017465 -0.076352 -0.001728
6 -0.179228 -0.017218 -0.030651
7 0.011097 -0.055318 0.022623
8 -0.077023 -0.047042 -0.029725
9 0.013831 0.126822 0.019785
10 0.147356 -0.097814 -0.020594
11 0.019631 0.029469 0.001662
12 -0.099723 0.075374 0.024414
13 0.006496 0.046036 -0.075293
14 0.066487 -0.005473 -0.004655
15 -0.118178 -0.538385 -0.028942
16 -0.052623 0.066610 -0.023678
17 -0.010262 -0.022177 -0.011641
18 -0.140394 0.087606 0.006505
19 -0.000027 -0.013108 -0.050132
20 -0.114912 -0.036414 -0.026056
21 -0.039255 0.005970 -0.044534
22 0.051748 -0.024959 -0.040985
23 0.005904 0.017697 -0.026865
24 -0.020368 -0.016035 0.094831
25 0.033508 0.132157 -0.011751
26 -0.035267 -0.015628 0.000542
27 -0.010174 0.140294 0.044522
28 0.026723 -0.041032 0.009474
29 0.012779 -0.004128 0.034977
30 0.015983 0.011971 -0.000059
31 -0.016661 -0.026855 0.025780
32 -0.012876 -0.003240 0.057815
33 -0.008911 -0.014600 -0.015992
34 -0.006465 -0.005135 0.094101
35 0.027835 -0.000351 0.037334
36 0.003922 -0.002925 0.039146
37 -0.043932 -0.058347 0.065999
38 0.022059 0.022038 -0.042745
39 -0.013481 -0.075284 -0.024462
40 -0.009076 0.038672 -0.011458
41 0.043381 -0.035029 0.009503
42 0.003729 -0.045461 -0.015516
43 0.003013 -0.026841 -0.001232
44 -0.004933 0.053449 -0.078093
45 -0.006030 -0.000213 -0.019215
46 0.069973 -0.049842 -0.032474
47 -0.010096 -0.032685 0.003638
48 0.007228 0.042191 -0.111313
49 0.005087 0.059828 -0.939289
50 -0.004739 -0.058267 0.350926
51 -0.062672 0.300369 0.567803
52 -0.025897 -0.123536 0.526051
53 0.026542 0.291955 0.579477
54 0.029402 -0.121246 0.536305
55 0.077230 0.351647 0.892819
56 -0.069614 -0.173486 0.494112
57 -0.082789 0.346372 0.880137
58 0.069106 -0.190448 0.435867
59 0.007439 0.260104 0.530282
60 -0.005122 -0.320285 1.046330
61 0.000055 0.048925 0.060830
62 -0.008012 0.061627 -0.078284
63 -0.038155 -0.015358 0.144648
64 -0.006911 0.013123 -0.304768
65 0.047551 -0.015164 0.160167
66 0.023906 0.018023 -0.302624
67 -0.000984 -0.383642 -0.244380
68 -0.002340 0.377361 -0.052076
69 0.131296 -0.394979 -0.400827
70 0.076163 0.372810 -0.142520
71 -0.136174 -0.370789 -0.392516
72 -0.070917 0.376643 -0.147739
73 -0.000402 0.014715 -0.057889
74 -0.001041 -0.018049 0.198530
75 0.013364 0.020158 -0.072002
76 0.014322 0.002661 0.142554
77 -0.008175 0.018862 -0.079174
78 -0.007908 -0.000099 0.134173
79 -0.001222 0.090469 0.101294
80 0.001114 -0.088084 0.035463
81 -0.003333 0.094602 0.111561
82 -0.015973 -0.083202 0.047849
83 0.004440 0.093409 0.120892
84 0.016306 -0.085395 0.055597
85 0.007519 -0.039990 0.096056
86 0.019193 0.115191 -0.003887
87 -0.003026 -0.032051 0.110174
88 -0.003675 0.109632 0.009058
89 -0.006625 -0.042311 0.100137
90 -0.018476 0.114368 0.001327
91 0.008270 -0.051228 -0.174101
92 0.004413 0.021002 -0.100087
93 0.001655 -0.065743 -0.194657
94 0.001344 0.015828 -0.113322
95 -0.010676 -0.053081 -0.181783
96 -0.006277 0.025181 -0.097747
97 0.000479 0.041003 0.149881
98 0.001089 0.002351 0.186488
99 -0.002328 0.042887 0.153705
100 -0.003634 0.002466 0.193399
101 0.002424 0.041899 0.153950
102 0.004207 0.001869 0.193985
103 0.001919 -0.006809 0.052199
104 0.002007 -0.031090 0.012840
105 0.000919 -0.008325 0.044354
106 0.000679 -0.031130 0.009060
107 -0.002509 -0.007150 0.045130
108 -0.001483 -0.030509 0.012475
109 -0.001471 -0.171441 -0.160048
110 -0.002776 -0.163966 -0.188771
111 0.001223 -0.170473 -0.160143
112 0.002678 -0.163469 -0.188348
113 -0.000829 -0.169552 -0.162333
114 -0.000834 -0.162449 -0.192471
115 0.002074 0.046345 -0.210394
116 0.000084 0.090842 -0.204131
117 -0.002722 0.046052 -0.209448
118 -0.001858 0.089066 -0.205147
119 0.000333 0.044405 -0.209418
120 -0.000095 0.088563 -0.201709
121 0.000354 0.073938 -0.344604
122 0.000631 0.059022 -0.336388
123 -0.000012 0.075542 -0.338574
124 0.000250 0.059517 -0.332638
125 -0.000435 0.073348 -0.352556
126 -0.000642 0.057679 -0.347741
127 -0.000001 -0.028833 -0.205177
128 0.000197 -0.031335 -0.206790
129 0.000032 -0.029432 -0.210079
130 -0.000041 -0.031733 -0.208987
131 -0.000014 -0.027715 -0.196879
132 -0.000223 -0.029721 -0.195185
133 -0.118377 -0.069301 -0.006382
134 0.269900 -0.186780 -0.028936
----------------------------------------
Tot -0.091355 0.213351 -0.145659
----------------------------------------
Max 1.046330
Res 0.166199 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.538385 constrained
Stress-tensor-Voigt (kbar): -20.39 -17.03 -7.86 -0.01 -0.27 0.09
(Free)E + p*V (eV/cell) -118041.6702
Target enthalpy (eV/cell) -118091.6085
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 2.096 0.478 0.033 0.177 0.264 0.109 0.121 0.069 0.170
0.158 0.124 0.106 0.135 0.149
134 2.095 0.477 0.033 0.177 0.264 0.109 0.122 0.069 0.169
0.158 0.124 0.106 0.136 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.786 -0.010 1.712 1.844 1.681 -0.087 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.797 1.841 -0.030 1.682 1.906 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.784 1.844 -0.030 1.597 1.920 1.718 -0.062 -0.143 -0.088
0.006 0.006 0.003 0.005 0.007
4 6.760 1.804 -0.020 1.755 1.771 1.696 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.788 1.845 -0.031 1.600 1.913 1.725 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.759 1.804 -0.019 1.756 1.770 1.695 -0.100 -0.090 -0.082
0.008 0.006 0.004 0.003 0.005
7 6.781 1.897 -0.057 1.733 1.764 1.732 -0.107 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.680 1.884 1.678 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.714 1.843 1.682 -0.087 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.682 1.906 1.670 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.150 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.807 1.772 -0.008 1.757 1.796 1.714 -0.094 -0.077 -0.077
0.007 0.006 0.004 0.003 0.004
25 6.794 1.885 -0.053 1.724 1.778 1.737 -0.106 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.798 1.886 -0.054 1.725 1.779 1.741 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.006 0.006
28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.817 1.858 -0.042 1.760 1.771 1.744 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.722 1.777 1.763 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.730 1.777 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.703 1.744 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.847 1.859 -0.049 1.786 1.750 1.786 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.764 1.760 1.764 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.828 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.743 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.856 -0.044 1.779 1.745 1.772 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.734 1.763 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 1.769 -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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.214 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.203 0.199
14 11.181 0.341 0.245 1.968 1.981 1.975 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.236 0.251
15 11.217 0.448 0.223 1.973 1.981 1.970 1.991 1.963 0.011
0.006 0.005 0.002 0.008 0.240 0.201 0.198
16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.251
17 11.154 0.345 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.163 0.329 0.257 1.962 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.250
19 11.185 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.133 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.184 0.361 0.223 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.134 0.023 0.450 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.244 0.248
23 11.176 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.125 0.433 0.197 1.979 1.987 1.976 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.207 0.141 0.225
37 11.213 0.286 0.304 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.249 0.244
38 11.198 0.378 0.215 1.976 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.228
39 11.200 0.358 0.237 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.200 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.223 0.402 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.195 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.199 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.200 0.397 0.213 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.214
47 11.221 0.404 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.248
48 11.196 0.355 0.243 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.212
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.329 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 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 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 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 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 493 MB
siesta: ==============================
Begin CG move = 113
==============================
outcoor: Atomic coordinates (fractional):
0.49210448 0.44086851 0.37529435 2 1 O
0.48618688 0.91770408 0.37807668 2 2 O
0.98452626 0.15779778 0.38145658 2 3 O
0.99512901 0.65379139 0.37531959 2 4 O
0.65501970 0.15936508 0.38263323 2 5 O
0.64050321 0.65369761 0.37519460 2 6 O
0.81822161 0.43706922 0.37821619 2 7 O
0.81775645 0.89962052 0.38177965 2 8 O
0.14428297 0.44066167 0.37552666 2 9 O
0.14977347 0.91741804 0.37806211 2 10 O
0.32078024 0.18241615 0.37847933 2 11 O
0.31784336 0.66206871 0.37749584 2 12 O
0.64090921 0.32071283 0.37837252 3 13 Zn
0.65008987 0.83862803 0.36684122 3 14 Zn
0.99475595 0.32060744 0.37855565 3 15 Zn
0.98546864 0.83890357 0.36688717 3 16 Zn
0.31785690 0.34420142 0.36709587 3 17 Zn
0.31804142 0.84683592 0.36750573 3 18 Zn
0.48289975 0.08743390 0.36973655 3 19 Zn
0.68165526 0.50351600 0.34689826 3 20 Zn
0.16009788 0.08711611 0.36972011 3 21 Zn
-0.04626629 0.50340973 0.34698606 3 22 Zn
0.81829206 0.06991644 0.37195695 3 23 Zn
0.81775527 0.60868814 0.39116800 3 24 Zn
0.64688393 0.34733094 0.32584550 2 25 O
0.65399807 0.83800504 0.32343006 2 26 O
0.98548399 0.34595106 0.32604927 2 27 O
0.98102701 0.83842184 0.32347506 2 28 O
0.31475655 0.34094030 0.32382344 2 29 O
0.31779155 0.83254533 0.32364920 2 30 O
0.48434096 0.09046275 0.32388746 2 31 O
0.48775169 0.59033931 0.32789348 2 32 O
0.15218496 0.08971354 0.32395545 2 33 O
0.14684228 0.59045801 0.32792587 2 34 O
0.81718713 0.09367414 0.32509813 2 35 O
0.81796481 0.57620836 0.31906375 2 36 O
0.81710745 0.39220469 0.30586524 3 37 Zn
0.81755196 0.92985464 0.30961190 3 38 Zn
0.15303469 0.42033093 0.30892276 3 39 Zn
0.15151697 0.92230791 0.31079131 3 40 Zn
0.47572903 0.42038524 0.30906708 3 41 Zn
0.48389249 0.92264899 0.31082411 3 42 Zn
0.65013530 0.17062564 0.31056653 3 43 Zn
0.65063472 0.68112694 0.30724043 3 44 Zn
0.31773089 0.17082645 0.30944300 3 45 Zn
0.31738710 0.67212674 0.30883190 3 46 Zn
0.98564105 0.17007849 0.31102205 3 47 Zn
0.98439876 0.68137246 0.30737722 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
0.16332284 0.59474487 0.36784499 1 133 Al
0.47200582 0.59495928 0.36776039 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 114
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1125 D
Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6186 -118091.6271 -118091.6271 0.0343 -4.0660
Dipole moment in unit cell = 0.0000 -0.0000 -5.9032 D
Electric field for dipole correction = -0.000000 0.000000 0.001632 Ry/Bohr/e
siesta: 2 -118091.6232 -118091.6168 -118091.6168 0.0078 -4.0762
Dipole moment in unit cell = 0.0000 -0.0000 -5.9815 D
Electric field for dipole correction = -0.000000 0.000000 0.001653 Ry/Bohr/e
siesta: 3 -118091.6191 -118091.6212 -118091.6212 0.0123 -4.0722
Dipole moment in unit cell = 0.0000 -0.0000 -6.1046 D
Electric field for dipole correction = -0.000000 0.000000 0.001687 Ry/Bohr/e
siesta: 4 -118091.6173 -118091.6170 -118091.6170 0.0023 -4.0643
Dipole moment in unit cell = 0.0000 -0.0000 -6.1065 D
Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e
siesta: 5 -118091.6173 -118091.6169 -118091.6170 0.0021 -4.0643
Dipole moment in unit cell = 0.0000 -0.0000 -6.0597 D
Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e
siesta: 6 -118091.6175 -118091.6170 -118091.6171 0.0005 -4.0698
Dipole moment in unit cell = 0.0000 -0.0000 -6.0667 D
Electric field for dipole correction = -0.000000 0.000000 0.001677 Ry/Bohr/e
siesta: 7 -118091.6175 -118091.6171 -118091.6171 0.0004 -4.0682
Dipole moment in unit cell = 0.0000 -0.0000 -6.0707 D
Electric field for dipole correction = -0.000000 0.000000 0.001678 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6171
siesta: Atomic forces (eV/Ang):
1 0.001769 0.036479 0.039889
2 0.030108 -0.051116 -0.031083
3 0.022360 0.114408 0.061096
4 0.047664 -0.003805 0.009678
5 -0.012563 -0.047932 0.008346
6 -0.047821 -0.000900 0.009058
7 -0.019691 -0.049531 0.065542
8 -0.023689 -0.028688 -0.025561
9 -0.044411 0.053646 0.037383
10 0.000976 -0.048931 -0.020287
11 0.006751 -0.001352 -0.005552
12 -0.040692 0.014638 -0.004495
13 0.010621 -0.018442 -0.021389
14 0.034568 0.023503 -0.002187
15 -0.058236 -0.190759 -0.050718
16 -0.007021 0.005409 -0.004906
17 -0.018293 -0.001086 0.002116
18 -0.031242 0.022459 0.004656
19 -0.022247 -0.004828 -0.034430
20 -0.029129 0.031697 0.005842
21 0.005453 0.013468 -0.021750
22 -0.017763 0.051904 -0.001046
23 0.019827 -0.001057 -0.012637
24 -0.010018 -0.028164 0.003216
25 0.011198 -0.007911 -0.058004
26 -0.014226 0.008368 0.011055
27 -0.007343 0.068855 -0.026010
28 0.027951 -0.009870 0.015480
29 0.038218 -0.025844 -0.001263
30 -0.000054 0.023488 -0.016426
31 -0.007373 -0.019224 0.018633
32 0.005324 -0.017518 0.009827
33 -0.016158 -0.001122 -0.007022
34 -0.006710 -0.047479 0.036594
35 0.019000 -0.006760 0.042576
36 -0.030366 -0.022049 0.069706
37 -0.014681 -0.048979 0.034487
38 0.007121 0.024696 -0.009618
39 -0.012798 -0.038938 0.011531
40 -0.001923 0.024747 -0.022351
41 0.014521 -0.036383 -0.014288
42 -0.005763 0.003022 -0.033307
43 0.007388 0.019023 0.003593
44 0.031422 0.026093 -0.038440
45 0.009431 -0.009706 -0.004820
46 0.035551 -0.006345 -0.029101
47 -0.013072 0.019332 -0.004377
48 -0.003200 0.040165 -0.070024
49 0.006252 0.043625 -0.903075
50 -0.005151 -0.057222 0.337816
51 -0.065669 0.298493 0.559450
52 -0.028384 -0.121834 0.535441
53 0.026245 0.288709 0.601578
54 0.032365 -0.120427 0.542180
55 0.076832 0.354649 0.899427
56 -0.073850 -0.174048 0.472144
57 -0.081071 0.347882 0.884995
58 0.073203 -0.189977 0.407981
59 0.006183 0.265202 0.530433
60 -0.003741 -0.324527 1.049348
61 0.002186 0.049093 0.057920
62 -0.006297 0.059797 -0.072091
63 -0.040864 -0.023367 0.145834
64 -0.010543 0.014226 -0.306042
65 0.048021 -0.022237 0.159958
66 0.025854 0.025766 -0.303626
67 0.003782 -0.382591 -0.245827
68 -0.002633 0.377516 -0.045889
69 0.123700 -0.394111 -0.402679
70 0.083115 0.371790 -0.142765
71 -0.133416 -0.365004 -0.392943
72 -0.077436 0.378335 -0.148940
73 -0.000751 0.015151 -0.055665
74 -0.001252 -0.018077 0.198109
75 0.013872 0.021588 -0.071498
76 0.014850 0.001962 0.141417
77 -0.008341 0.020155 -0.079407
78 -0.008194 -0.001562 0.133747
79 -0.001754 0.090293 0.102648
80 0.001112 -0.087909 0.032706
81 -0.002742 0.094144 0.112106
82 -0.017108 -0.082742 0.046984
83 0.004322 0.092361 0.120957
84 0.017431 -0.085194 0.055321
85 0.008219 -0.039835 0.095531
86 0.019358 0.115347 -0.003444
87 -0.003242 -0.032420 0.109680
88 -0.003509 0.110267 0.010078
89 -0.007108 -0.041905 0.099075
90 -0.018804 0.114191 0.001327
91 0.008148 -0.050455 -0.174739
92 0.005001 0.020182 -0.099263
93 0.001531 -0.065215 -0.194467
94 0.001539 0.014629 -0.113759
95 -0.010426 -0.052174 -0.181783
96 -0.007057 0.024190 -0.096978
97 0.000532 0.041093 0.150044
98 0.001073 0.002172 0.186022
99 -0.002487 0.042850 0.153971
100 -0.003693 0.002406 0.193215
101 0.002529 0.041830 0.154201
102 0.004302 0.001883 0.193737
103 0.001923 -0.006983 0.052251
104 0.001968 -0.030800 0.012901
105 0.000931 -0.008574 0.044350
106 0.000822 -0.030868 0.008927
107 -0.002553 -0.007365 0.045162
108 -0.001598 -0.030263 0.012171
109 -0.001526 -0.171644 -0.160129
110 -0.002867 -0.163803 -0.188576
111 0.001264 -0.170726 -0.160171
112 0.002770 -0.163292 -0.188200
113 -0.000817 -0.169689 -0.162526
114 -0.000835 -0.162285 -0.192361
115 0.002106 0.046453 -0.210416
116 0.000190 0.090789 -0.204063
117 -0.002758 0.046175 -0.209455
118 -0.001931 0.088980 -0.205100
119 0.000337 0.044504 -0.209443
120 -0.000126 0.088474 -0.201501
121 0.000370 0.073887 -0.344687
122 0.000644 0.059034 -0.336550
123 -0.000031 0.075510 -0.338640
124 0.000259 0.059524 -0.332761
125 -0.000437 0.073307 -0.352612
126 -0.000683 0.057670 -0.347906
127 0.000001 -0.028826 -0.205033
128 0.000197 -0.031307 -0.206658
129 0.000031 -0.029421 -0.209938
130 -0.000040 -0.031702 -0.208851
131 -0.000016 -0.027709 -0.196734
132 -0.000224 -0.029696 -0.195053
133 -0.028102 -0.033239 0.009547
134 0.086736 -0.065929 -0.006005
----------------------------------------
Tot -0.087225 0.269820 -0.018344
----------------------------------------
Max 1.049348
Res 0.159695 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.190759 constrained
Stress-tensor-Voigt (kbar): -20.33 -17.15 -7.88 0.02 -0.26 0.11
(Free)E + p*V (eV/cell) -118041.5881
Target enthalpy (eV/cell) -118091.6171
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 2.095 0.477 0.033 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.094 0.475 0.034 0.177 0.264 0.109 0.121 0.069 0.169
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.786 -0.010 1.715 1.844 1.682 -0.088 -0.104 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.682 1.905 1.672 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.786 1.843 -0.030 1.598 1.920 1.720 -0.062 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.788 1.845 -0.031 1.601 1.913 1.725 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.760 1.804 -0.020 1.756 1.769 1.698 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
7 6.781 1.897 -0.057 1.734 1.764 1.732 -0.107 -0.108 -0.108
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.679 1.884 1.678 -0.089 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.715 1.843 1.682 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.804 1.772 -0.008 1.756 1.796 1.711 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.795 1.885 -0.054 1.726 1.777 1.737 -0.106 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.798 1.886 -0.055 1.725 1.778 1.742 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.006 0.006
28 6.809 1.859 -0.043 1.722 1.773 1.771 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.805 1.855 -0.040 1.723 1.777 1.763 -0.094 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.729 1.778 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.785 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.730 1.780 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.722 1.768 1.730 -0.093 -0.108 -0.090
0.006 0.007 0.006 0.007 0.006
36 6.817 1.888 -0.060 1.791 1.792 1.713 -0.122 -0.113 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.786 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.773 1.741 1.774 -0.105 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.755 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.856 -0.044 1.779 1.746 1.772 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.734 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.203 0.199
14 11.181 0.341 0.245 1.968 1.981 1.975 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.251
15 11.215 0.445 0.224 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.239 0.201 0.198
16 11.179 0.340 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.154 0.344 0.236 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.971 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.250
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.184 0.361 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.133 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.248
23 11.176 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.124 0.436 0.196 1.979 1.986 1.977 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.139 0.225
37 11.214 0.287 0.304 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.231 0.248 0.244
38 11.198 0.378 0.215 1.976 1.978 1.975 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.201 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.201 0.365 0.233 1.975 1.979 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.205 0.394 0.206 1.976 1.980 1.976 1.981 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.225 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.195 0.356 0.242 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.199 0.396 0.214 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.195 0.353 0.243 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.178 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 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 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.177 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 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 43. Mean atomic displacement = 0.0052
* Maximum dynamic memory allocated = 494 MB
siesta: ==============================
Begin CG move = 114
==============================
outcoor: Atomic coordinates (fractional):
0.49206254 0.44091412 0.37535827 2 1 O
0.48644067 0.91736807 0.37800862 2 2 O
0.98469475 0.15802459 0.38159151 2 3 O
0.99524162 0.65387619 0.37530783 2 4 O
0.65491320 0.15897063 0.38270238 2 5 O
0.64044240 0.65373064 0.37519813 2 6 O
0.81785855 0.43662928 0.37838866 2 7 O
0.81779744 0.89944196 0.38175461 2 8 O
0.14375812 0.44092581 0.37558610 2 9 O
0.14947957 0.91721192 0.37801585 2 10 O
0.32080134 0.18238001 0.37847247 2 11 O
0.31764284 0.66197580 0.37745259 2 12 O
0.64093488 0.32041217 0.37846956 3 13 Zn
0.65037697 0.83887727 0.36681811 3 14 Zn
0.99443630 0.31993704 0.37852653 3 15 Zn
0.98547892 0.83875036 0.36688368 3 16 Zn
0.31772183 0.34422597 0.36710523 3 17 Zn
0.31795681 0.84688608 0.36752514 3 18 Zn
0.48271067 0.08741620 0.36970375 3 19 Zn
0.68158291 0.50350481 0.34693603 3 20 Zn
0.16023567 0.08720227 0.36970794 3 21 Zn
-0.04660518 0.50379651 0.34700360 3 22 Zn
0.81846078 0.06985238 0.37195264 3 23 Zn
0.81769974 0.60847571 0.39108154 3 24 Zn
0.64688268 0.34676361 0.32569981 2 25 O
0.65393928 0.83813500 0.32344702 2 26 O
0.98543218 0.34619114 0.32593849 2 27 O
0.98125461 0.83845034 0.32349343 2 28 O
0.31515519 0.34062228 0.32379942 2 29 O
0.31773322 0.83279281 0.32361667 2 30 O
0.48437229 0.09036559 0.32391942 2 31 O
0.48790760 0.59012484 0.32785472 2 32 O
0.15201588 0.08978251 0.32395237 2 33 O
0.14678140 0.58993302 0.32792415 2 34 O
0.81728848 0.09360408 0.32518794 2 35 O
0.81758846 0.57595939 0.31922401 2 36 O
0.81703115 0.39189794 0.30587509 3 37 Zn
0.81755853 0.93003450 0.30963130 3 38 Zn
0.15309097 0.42013719 0.30896707 3 39 Zn
0.15149969 0.92250708 0.31072519 3 40 Zn
0.47578296 0.42014997 0.30901656 3 41 Zn
0.48385566 0.92282522 0.31074641 3 42 Zn
0.65023099 0.17083743 0.31058737 3 43 Zn
0.65097948 0.68124047 0.30722499 3 44 Zn
0.31784090 0.17069026 0.30944814 3 45 Zn
0.31752705 0.67225877 0.30877486 3 46 Zn
0.98549361 0.17030101 0.31101371 3 47 Zn
0.98430480 0.68161649 0.30731689 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
0.16319682 0.59458672 0.36783116 1 133 Al
0.47244255 0.59472615 0.36772257 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 115
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2446 D
Electric field for dipole correction = -0.000000 0.000000 0.001726 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6213 -118091.6158 -118091.6158 0.0404 -4.0664
Dipole moment in unit cell = 0.0000 -0.0000 -5.7024 D
Electric field for dipole correction = -0.000000 0.000000 0.001576 Ry/Bohr/e
siesta: 2 -118091.6312 -118091.6221 -118091.6221 0.0074 -4.1029
Dipole moment in unit cell = 0.0000 -0.0000 -5.8924 D
Electric field for dipole correction = -0.000000 0.000000 0.001629 Ry/Bohr/e
siesta: 3 -118091.6248 -118091.6208 -118091.6208 0.0128 -4.0897
Dipole moment in unit cell = 0.0000 -0.0000 -6.1511 D
Electric field for dipole correction = -0.000000 0.000000 0.001700 Ry/Bohr/e
siesta: 4 -118091.6209 -118091.6193 -118091.6193 0.0028 -4.0623
Dipole moment in unit cell = 0.0000 -0.0000 -6.1322 D
Electric field for dipole correction = -0.000000 0.000000 0.001695 Ry/Bohr/e
siesta: 5 -118091.6211 -118091.6195 -118091.6195 0.0019 -4.0640
Dipole moment in unit cell = 0.0000 -0.0000 -6.1177 D
Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e
siesta: 6 -118091.6210 -118091.6202 -118091.6202 0.0006 -4.0722
Dipole moment in unit cell = 0.0000 -0.0000 -6.1196 D
Electric field for dipole correction = -0.000000 0.000000 0.001691 Ry/Bohr/e
siesta: 7 -118091.6209 -118091.6202 -118091.6202 0.0005 -4.0721
Dipole moment in unit cell = 0.0000 -0.0000 -6.1270 D
Electric field for dipole correction = -0.000000 0.000000 0.001694 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6204
siesta: Atomic forces (eV/Ang):
1 0.024878 -0.031029 0.033798
2 -0.026778 0.002330 -0.013183
3 -0.001778 -0.091491 0.065169
4 0.002109 -0.006652 0.013954
5 -0.011469 -0.030601 -0.012899
6 -0.018855 0.010073 0.007831
7 -0.000674 -0.039517 -0.003802
8 0.009681 0.006430 -0.005811
9 -0.047143 -0.066137 0.027144
10 0.051050 0.016379 -0.005053
11 0.003272 0.018595 0.000095
12 0.069562 -0.012630 -0.036998
13 0.004074 0.010489 -0.040634
14 -0.005448 -0.053547 -0.027281
15 -0.003064 0.131461 -0.061611
16 -0.033920 0.004474 -0.016842
17 -0.018713 0.019594 0.004159
18 -0.015401 -0.001889 -0.004653
19 0.020233 -0.047340 -0.018008
20 -0.030815 -0.051816 -0.016613
21 -0.035857 -0.039027 -0.012776
22 0.049424 -0.045788 0.023120
23 0.008538 0.008895 -0.000649
24 0.007896 -0.017235 0.039585
25 0.004938 0.071446 0.014467
26 -0.005138 -0.004080 -0.021177
27 -0.005665 0.049501 0.035794
28 0.002796 -0.009435 -0.008541
29 -0.007948 -0.011274 0.020866
30 0.003552 -0.001088 -0.023550
31 0.008022 -0.004534 0.005698
32 0.012059 -0.015528 0.008225
33 -0.012117 0.012224 -0.005290
34 -0.012054 0.000919 0.002126
35 0.010117 0.011958 0.037505
36 0.003794 0.018599 0.008309
37 -0.012262 -0.002286 -0.001743
38 0.007876 -0.021621 -0.012182
39 0.026926 -0.013769 -0.008931
40 0.005387 0.001447 -0.009159
41 0.024286 0.012297 0.006111
42 0.005771 -0.037007 0.000372
43 -0.012047 -0.043713 0.011717
44 -0.013134 0.021192 -0.015638
45 -0.008000 0.000293 -0.007931
46 0.009463 -0.019824 0.027287
47 0.005361 -0.016508 -0.000465
48 0.007927 -0.016856 -0.010849
49 0.006354 0.052113 -0.894920
50 -0.003377 -0.058448 0.345827
51 -0.062174 0.298160 0.561923
52 -0.030230 -0.122285 0.520309
53 0.026733 0.290733 0.576015
54 0.032677 -0.120494 0.525702
55 0.078922 0.348993 0.898557
56 -0.068152 -0.172472 0.468614
57 -0.083907 0.344424 0.884738
58 0.067053 -0.190236 0.398926
59 0.006838 0.259093 0.528306
60 -0.003691 -0.321576 1.034811
61 0.000330 0.051130 0.056108
62 -0.009923 0.050353 -0.077732
63 -0.039697 -0.017842 0.144005
64 -0.009796 0.009619 -0.305241
65 0.048827 -0.017225 0.158805
66 0.029305 0.013611 -0.301503
67 -0.001016 -0.380215 -0.243546
68 -0.002628 0.376896 -0.049291
69 0.126709 -0.388541 -0.398985
70 0.080655 0.377632 -0.148244
71 -0.132117 -0.363860 -0.391398
72 -0.075387 0.378924 -0.151193
73 -0.000459 0.014128 -0.056164
74 -0.000677 -0.016387 0.198877
75 0.013816 0.020291 -0.071603
76 0.014917 0.003127 0.142129
77 -0.008606 0.018980 -0.078995
78 -0.008764 0.000676 0.134606
79 -0.001227 0.090103 0.100308
80 0.000943 -0.087908 0.034611
81 -0.003008 0.093916 0.109831
82 -0.016774 -0.083504 0.049306
83 0.004111 0.092504 0.119295
84 0.017279 -0.085316 0.056563
85 0.007987 -0.038909 0.095606
86 0.019232 0.114576 -0.005043
87 -0.003073 -0.031383 0.110031
88 -0.003391 0.109705 0.009388
89 -0.007047 -0.041239 0.099564
90 -0.018803 0.113784 0.000719
91 0.008172 -0.051799 -0.173638
92 0.005141 0.021010 -0.100086
93 0.001676 -0.066338 -0.193710
94 0.001187 0.015624 -0.114241
95 -0.010593 -0.053349 -0.181212
96 -0.006849 0.025039 -0.097676
97 0.000490 0.040808 0.149828
98 0.001044 0.002354 0.186422
99 -0.002429 0.042593 0.153710
100 -0.003660 0.002624 0.193532
101 0.002528 0.041621 0.153973
102 0.004290 0.002029 0.194006
103 0.001922 -0.006712 0.052042
104 0.002057 -0.031082 0.013141
105 0.000933 -0.008276 0.044145
106 0.000762 -0.031070 0.009151
107 -0.002526 -0.007028 0.044988
108 -0.001611 -0.030499 0.012555
109 -0.001510 -0.171381 -0.160050
110 -0.002819 -0.164120 -0.188682
111 0.001261 -0.170404 -0.160123
112 0.002760 -0.163601 -0.188318
113 -0.000826 -0.169408 -0.162429
114 -0.000868 -0.162592 -0.192441
115 0.002090 0.046463 -0.210276
116 0.000152 0.090777 -0.204221
117 -0.002763 0.046193 -0.209335
118 -0.001933 0.088969 -0.205192
119 0.000358 0.044513 -0.209295
120 -0.000082 0.088477 -0.201643
121 0.000364 0.073831 -0.344982
122 0.000635 0.059007 -0.336745
123 -0.000013 0.075451 -0.338933
124 0.000263 0.059499 -0.332958
125 -0.000452 0.073254 -0.352923
126 -0.000658 0.057653 -0.348090
127 0.000001 -0.028775 -0.204729
128 0.000195 -0.031274 -0.206349
129 0.000032 -0.029368 -0.209633
130 -0.000040 -0.031667 -0.208545
131 -0.000016 -0.027655 -0.196430
132 -0.000223 -0.029660 -0.194744
133 0.012110 0.003197 0.005343
134 -0.102632 0.037630 0.027879
----------------------------------------
Tot -0.052606 0.234565 -0.006235
----------------------------------------
Max 1.034811
Res 0.158216 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.131461 constrained
Stress-tensor-Voigt (kbar): -20.34 -17.20 -7.92 -0.01 -0.29 0.09
(Free)E + p*V (eV/cell) -118041.4771
Target enthalpy (eV/cell) -118091.6204
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 2.093 0.475 0.034 0.177 0.265 0.110 0.121 0.069 0.169
0.159 0.125 0.106 0.135 0.149
134 2.096 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.786 -0.010 1.717 1.843 1.682 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.906 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.787 1.843 -0.030 1.598 1.919 1.721 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.787 1.845 -0.031 1.600 1.913 1.724 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.760 1.804 -0.020 1.756 1.770 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.780 1.896 -0.057 1.732 1.764 1.732 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.794 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.801 1.771 -0.007 1.755 1.796 1.709 -0.094 -0.077 -0.075
0.007 0.006 0.004 0.003 0.003
25 6.795 1.885 -0.053 1.726 1.778 1.737 -0.106 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.808 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.800 1.886 -0.055 1.727 1.779 1.741 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.817 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.856 -0.040 1.722 1.777 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.730 1.777 1.737 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.180 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.236 0.250
15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.198
16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.327 0.258 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.133 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.125 0.435 0.196 1.979 1.987 1.976 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.207 0.140 0.225
37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.244
38 11.199 0.379 0.214 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.228
39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.229 0.244
40 11.204 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.225 0.404 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.399 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 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 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 495 MB
siesta: ==============================
Begin CG move = 115
==============================
outcoor: Atomic coordinates (fractional):
0.49207129 0.44090460 0.37534493 2 1 O
0.48638770 0.91743819 0.37802282 2 2 O
0.98465958 0.15797725 0.38156335 2 3 O
0.99521811 0.65385849 0.37531028 2 4 O
0.65493542 0.15905296 0.38268795 2 5 O
0.64045509 0.65372375 0.37519739 2 6 O
0.81793432 0.43672110 0.37835266 2 7 O
0.81778888 0.89947922 0.38175984 2 8 O
0.14386765 0.44087068 0.37557369 2 9 O
0.14954091 0.91725494 0.37802550 2 10 O
0.32079693 0.18238756 0.37847390 2 11 O
0.31768469 0.66199519 0.37746161 2 12 O
0.64092953 0.32047492 0.37844931 3 13 Zn
0.65031705 0.83882525 0.36682294 3 14 Zn
0.99450301 0.32007696 0.37853261 3 15 Zn
0.98547678 0.83878233 0.36688441 3 16 Zn
0.31775002 0.34422085 0.36710328 3 17 Zn
0.31797447 0.84687561 0.36752109 3 18 Zn
0.48275013 0.08741989 0.36971059 3 19 Zn
0.68159801 0.50350714 0.34692815 3 20 Zn
0.16020692 0.08718429 0.36971048 3 21 Zn
-0.04653446 0.50371579 0.34699994 3 22 Zn
0.81842556 0.06986575 0.37195354 3 23 Zn
0.81771133 0.60852005 0.39109958 3 24 Zn
0.64688294 0.34688201 0.32573021 2 25 O
0.65395155 0.83810788 0.32344348 2 26 O
0.98544299 0.34614103 0.32596161 2 27 O
0.98120711 0.83844439 0.32348960 2 28 O
0.31507199 0.34068865 0.32380443 2 29 O
0.31774539 0.83274116 0.32362346 2 30 O
0.48436575 0.09038586 0.32391275 2 31 O
0.48787506 0.59016960 0.32786281 2 32 O
0.15205117 0.08976812 0.32395301 2 33 O
0.14679411 0.59004259 0.32792451 2 34 O
0.81726733 0.09361870 0.32516919 2 35 O
0.81766701 0.57601135 0.31919057 2 36 O
0.81704707 0.39196196 0.30587303 3 37 Zn
0.81755716 0.92999696 0.30962725 3 38 Zn
0.15307923 0.42017763 0.30895782 3 39 Zn
0.15150330 0.92246551 0.31073899 3 40 Zn
0.47577171 0.42019908 0.30902710 3 41 Zn
0.48386335 0.92278844 0.31076263 3 42 Zn
0.65021102 0.17079323 0.31058302 3 43 Zn
0.65090752 0.68121677 0.30722821 3 44 Zn
0.31781794 0.17071868 0.30944707 3 45 Zn
0.31749784 0.67223122 0.30878677 3 46 Zn
0.98552438 0.17025457 0.31101545 3 47 Zn
0.98432441 0.68156556 0.30732949 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
0.16322312 0.59461973 0.36783404 1 133 Al
0.47235140 0.59477481 0.36773046 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 116
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.0893 D
Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6215 -118091.6213 -118091.6213 0.0155 -4.0715
Dipole moment in unit cell = 0.0000 -0.0000 -6.1985 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 2 -118091.6208 -118091.6204 -118091.6204 0.0015 -4.0632
Dipole moment in unit cell = 0.0000 -0.0000 -6.1556 D
Electric field for dipole correction = -0.000000 0.000000 0.001701 Ry/Bohr/e
siesta: 3 -118091.6210 -118091.6208 -118091.6208 0.0057 -4.0665
Dipole moment in unit cell = 0.0000 -0.0000 -6.1126 D
Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e
siesta: 4 -118091.6214 -118091.6213 -118091.6213 0.0009 -4.0713
Dipole moment in unit cell = 0.0000 -0.0000 -6.1091 D
Electric field for dipole correction = -0.000000 0.000000 0.001689 Ry/Bohr/e
siesta: 5 -118091.6214 -118091.6213 -118091.6213 0.0008 -4.0716
Dipole moment in unit cell = 0.0000 -0.0000 -6.1149 D
Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e
siesta: 6 -118091.6213 -118091.6213 -118091.6213 0.0002 -4.0699
Dipole moment in unit cell = 0.0000 -0.0000 -6.1125 D
Electric field for dipole correction = -0.000000 0.000000 0.001690 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6213
siesta: Atomic forces (eV/Ang):
1 0.020139 -0.018043 0.033554
2 -0.015052 -0.008164 -0.016129
3 0.002335 -0.050221 0.063749
4 0.010594 -0.006279 0.013588
5 -0.011511 -0.034049 -0.008558
6 -0.024383 0.008079 0.007997
7 -0.002829 -0.041056 0.009056
8 0.002867 -0.000643 -0.009952
9 -0.047299 -0.042791 0.029809
10 0.040692 0.003192 -0.007570
11 0.003716 0.014180 -0.000540
12 0.046575 -0.007051 -0.030259
13 0.001314 0.002211 -0.037478
14 0.001007 -0.036551 -0.021989
15 -0.014820 0.062359 -0.058162
16 -0.027016 0.004708 -0.016360
17 -0.017539 0.014397 0.003372
18 -0.019612 0.002972 -0.003923
19 0.011707 -0.039817 -0.022078
20 -0.030169 -0.034289 -0.012762
21 -0.027066 -0.026170 -0.013930
22 0.034525 -0.027547 0.017403
23 0.008761 0.003913 -0.002958
24 0.003537 -0.023128 0.031682
25 0.006630 0.054740 0.000319
26 -0.006998 -0.001613 -0.014159
27 -0.005828 0.052500 0.024526
28 0.007922 -0.009476 -0.002917
29 0.000886 -0.014077 0.015924
30 0.002922 0.003738 -0.021660
31 0.005144 -0.007429 0.007524
32 0.010849 -0.015443 0.008491
33 -0.012585 0.009808 -0.005876
34 -0.011580 -0.008733 0.008114
35 0.011838 0.009403 0.038049
36 -0.002582 0.010633 0.020960
37 -0.011539 -0.009413 0.002752
38 0.011388 -0.011473 -0.013976
39 0.022019 -0.018687 -0.005421
40 0.002152 0.005612 -0.008383
41 0.021239 0.005414 0.002327
42 0.007384 -0.029525 -0.006024
43 -0.008811 -0.031005 0.011241
44 -0.002691 0.019473 -0.020111
45 -0.005010 -0.000172 -0.007393
46 0.018269 -0.015997 0.001792
47 -0.000677 -0.009408 -0.001824
48 0.005590 -0.005446 -0.021742
49 0.006253 0.050005 -0.895436
50 -0.003740 -0.057980 0.344087
51 -0.062774 0.298118 0.562346
52 -0.029627 -0.122047 0.523287
53 0.026653 0.290148 0.581700
54 0.032415 -0.120360 0.528869
55 0.078479 0.350387 0.899463
56 -0.069323 -0.172958 0.469198
57 -0.083469 0.345402 0.885230
58 0.068231 -0.190358 0.400300
59 0.006801 0.260237 0.529322
60 -0.003639 -0.322159 1.037357
61 0.000729 0.050630 0.056249
62 -0.009070 0.052635 -0.076860
63 -0.039867 -0.019193 0.144211
64 -0.010090 0.010637 -0.305277
65 0.048570 -0.018361 0.159024
66 0.028612 0.016336 -0.301895
67 0.000041 -0.380671 -0.244095
68 -0.002580 0.376809 -0.048426
69 0.126148 -0.389716 -0.399770
70 0.081173 0.376260 -0.147050
71 -0.132496 -0.364046 -0.391678
72 -0.075870 0.378743 -0.150668
73 -0.000487 0.014345 -0.055919
74 -0.000788 -0.016857 0.198828
75 0.013804 0.020639 -0.071479
76 0.014921 0.002912 0.142126
77 -0.008529 0.019252 -0.078938
78 -0.008667 0.000177 0.134600
79 -0.001337 0.090130 0.100967
80 0.000971 -0.087885 0.034316
81 -0.002968 0.093927 0.110563
82 -0.016798 -0.083315 0.048949
83 0.004157 0.092444 0.119857
84 0.017277 -0.085268 0.056432
85 0.008046 -0.039079 0.095554
86 0.019269 0.114708 -0.004695
87 -0.003107 -0.031585 0.109930
88 -0.003415 0.109781 0.009506
89 -0.007070 -0.041360 0.099446
90 -0.018821 0.113833 0.000875
91 0.008166 -0.051525 -0.173995
92 0.005136 0.020873 -0.100010
93 0.001634 -0.066149 -0.193970
94 0.001256 0.015429 -0.114186
95 -0.010551 -0.053106 -0.181467
96 -0.006909 0.024903 -0.097621
97 0.000510 0.040887 0.149897
98 0.001047 0.002367 0.186344
99 -0.002440 0.042662 0.153807
100 -0.003657 0.002620 0.193509
101 0.002529 0.041680 0.154070
102 0.004291 0.002047 0.193992
103 0.001927 -0.006782 0.052106
104 0.002034 -0.031066 0.013187
105 0.000933 -0.008368 0.044185
106 0.000780 -0.031092 0.009154
107 -0.002538 -0.007134 0.045016
108 -0.001622 -0.030506 0.012546
109 -0.001517 -0.171380 -0.160162
110 -0.002833 -0.164043 -0.188743
111 0.001269 -0.170416 -0.160230
112 0.002771 -0.163526 -0.188377
113 -0.000823 -0.169406 -0.162542
114 -0.000863 -0.162518 -0.192512
115 0.002097 0.046454 -0.210375
116 0.000163 0.090755 -0.204248
117 -0.002766 0.046182 -0.209425
118 -0.001939 0.088950 -0.205234
119 0.000353 0.044506 -0.209397
120 -0.000094 0.088449 -0.201668
121 0.000364 0.073940 -0.344257
122 0.000636 0.059129 -0.336046
123 -0.000014 0.075551 -0.338211
124 0.000263 0.059625 -0.332266
125 -0.000444 0.073373 -0.352195
126 -0.000664 0.057779 -0.347395
127 0.000002 -0.028897 -0.205600
128 0.000196 -0.031391 -0.207216
129 0.000032 -0.029491 -0.210505
130 -0.000040 -0.031784 -0.209411
131 -0.000017 -0.027777 -0.197302
132 -0.000223 -0.029777 -0.195610
133 0.004310 -0.003611 0.007376
134 -0.065309 0.016884 0.021940
----------------------------------------
Tot -0.058147 0.234225 -0.022542
----------------------------------------
Max 1.037357
Res 0.158035 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065309 constrained
Stress-tensor-Voigt (kbar): -20.34 -17.20 -7.91 -0.01 -0.29 0.09
(Free)E + p*V (eV/cell) -118041.5029
Target enthalpy (eV/cell) -118091.6213
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 2.094 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.786 -0.010 1.716 1.843 1.682 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.682 1.905 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.787 1.843 -0.030 1.598 1.919 1.721 -0.061 -0.143 -0.090
0.006 0.006 0.003 0.005 0.007
4 6.760 1.804 -0.020 1.755 1.770 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.787 1.845 -0.031 1.600 1.913 1.724 -0.061 -0.142 -0.090
0.006 0.006 0.003 0.005 0.007
6 6.760 1.804 -0.020 1.756 1.770 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.780 1.896 -0.057 1.732 1.764 1.732 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.796 1.843 -0.032 1.636 1.931 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.801 1.771 -0.007 1.755 1.796 1.710 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.003
25 6.795 1.885 -0.054 1.726 1.778 1.737 -0.106 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.799 1.886 -0.055 1.727 1.779 1.741 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.773 1.771 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.817 1.858 -0.042 1.761 1.770 1.743 -0.105 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.722 1.777 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.730 1.777 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.784 1.863 -0.040 1.722 1.767 1.731 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.818 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.756 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.101
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.779 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.828 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.203 0.199
14 11.180 0.339 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.236 0.250
15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.008 0.239 0.202 0.198
16 11.178 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.154 0.345 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.327 0.258 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.184 0.362 0.222 1.973 1.983 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.133 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.248
23 11.176 0.369 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.125 0.435 0.196 1.979 1.987 1.977 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.213 0.286 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.244
38 11.199 0.379 0.215 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.200 0.359 0.237 1.975 1.978 1.972 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.220 0.230 0.244
40 11.204 0.391 0.207 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.200 0.363 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.393 0.206 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.225 0.405 0.210 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.200 0.398 0.213 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.222 0.405 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.355 0.243 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 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 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 44. Mean atomic displacement = 0.0041
* Maximum dynamic memory allocated = 496 MB
siesta: ==============================
Begin CG move = 116
==============================
outcoor: Atomic coordinates (fractional):
0.49221002 0.44080323 0.37542903 2 1 O
0.48639070 0.91722126 0.37796449 2 2 O
0.98475881 0.15774299 0.38172959 2 3 O
0.99535569 0.65385627 0.37532628 2 4 O
0.65479355 0.15863119 0.38270748 2 5 O
0.64023361 0.65379478 0.37521182 2 6 O
0.81773787 0.43622965 0.37844981 2 7 O
0.81783116 0.89938919 0.38173198 2 8 O
0.14324285 0.44070508 0.37564968 2 9 O
0.14972090 0.91717788 0.37799126 2 10 O
0.32083636 0.18246708 0.37846976 2 11 O
0.31795587 0.66190247 0.37739268 2 12 O
0.64095221 0.32034581 0.37843617 3 13 Zn
0.65046270 0.83869513 0.36677684 3 14 Zn
0.99423280 0.32018136 0.37842601 3 15 Zn
0.98526862 0.83874101 0.36685668 3 16 Zn
0.31754690 0.34433097 0.36711314 3 17 Zn
0.31777920 0.84691997 0.36752415 3 18 Zn
0.48275178 0.08713942 0.36965970 3 19 Zn
0.68132535 0.50326755 0.34692594 3 20 Zn
0.16005952 0.08704686 0.36968246 3 21 Zn
-0.04642469 0.50371313 0.34703607 3 22 Zn
0.81857559 0.06986175 0.37194677 3 23 Zn
0.81771259 0.60826018 0.39110857 3 24 Zn
0.64693464 0.34698381 0.32566084 2 25 O
0.65386815 0.83815919 0.32342906 2 26 O
0.98537217 0.34661480 0.32594753 2 27 O
0.98137875 0.83839334 0.32349376 2 28 O
0.31527018 0.34043996 0.32381827 2 29 O
0.31774046 0.83288539 0.32357336 2 30 O
0.48442135 0.09028851 0.32394006 2 31 O
0.48803542 0.58996124 0.32785774 2 32 O
0.15187081 0.08986820 0.32394218 2 33 O
0.14667357 0.58973112 0.32793660 2 34 O
0.81740931 0.09364933 0.32527286 2 35 O
0.81746613 0.57596456 0.31930081 2 36 O
0.81691947 0.39175054 0.30588214 3 37 Zn
0.81765014 0.93000486 0.30961430 3 38 Zn
0.15327989 0.41995706 0.30897044 3 39 Zn
0.15151198 0.92259937 0.31069393 3 40 Zn
0.47596510 0.42012322 0.30900657 3 41 Zn
0.48390392 0.92267129 0.31071577 3 42 Zn
0.65018742 0.17068302 0.31061092 3 43 Zn
0.65105166 0.68140424 0.30718878 3 44 Zn
0.31783118 0.17065218 0.30943776 3 45 Zn
0.31770907 0.67218527 0.30876227 3 46 Zn
0.98544832 0.17029703 0.31100855 3 47 Zn
0.98432343 0.68164541 0.30726592 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
0.16319667 0.59451921 0.36783916 1 133 Al
0.47204575 0.59477832 0.36774726 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 117
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2591 D
Electric field for dipole correction = -0.000000 0.000000 0.001730 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6225 -118091.6162 -118091.6163 0.0347 -4.0670
Dipole moment in unit cell = 0.0000 -0.0000 -5.9496 D
Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e
siesta: 2 -118091.6286 -118091.6227 -118091.6227 0.0074 -4.0823
Dipole moment in unit cell = 0.0000 -0.0000 -6.0989 D
Electric field for dipole correction = -0.000000 0.000000 0.001686 Ry/Bohr/e
siesta: 3 -118091.6235 -118091.6202 -118091.6202 0.0157 -4.0747
Dipole moment in unit cell = 0.0000 -0.0000 -6.2136 D
Electric field for dipole correction = -0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 4 -118091.6219 -118091.6207 -118091.6207 0.0049 -4.0609
Dipole moment in unit cell = 0.0000 -0.0000 -6.2032 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: 5 -118091.6221 -118091.6210 -118091.6210 0.0030 -4.0613
Dipole moment in unit cell = 0.0000 -0.0000 -6.1742 D
Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e
siesta: 6 -118091.6222 -118091.6218 -118091.6218 0.0004 -4.0686
Dipole moment in unit cell = 0.0000 -0.0000 -6.1754 D
Electric field for dipole correction = -0.000000 0.000000 0.001707 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6218
siesta: Atomic forces (eV/Ang):
1 -0.015063 0.017281 0.013068
2 -0.010842 -0.020810 -0.010868
3 0.006046 0.023482 0.051761
4 -0.017372 -0.006141 0.022760
5 -0.011011 0.030617 -0.026377
6 0.003095 -0.015287 0.012990
7 0.000312 -0.004392 -0.024605
8 -0.013381 0.009478 -0.002509
9 0.025345 0.020048 0.003650
10 -0.040991 -0.004679 -0.001118
11 -0.005899 -0.016239 -0.018138
12 -0.095958 0.019062 -0.005486
13 0.007466 -0.062564 -0.006037
14 -0.024254 -0.026485 -0.021911
15 -0.014457 -0.087074 -0.000465
16 0.043215 0.011676 -0.007880
17 0.015819 0.006220 0.021870
18 0.050571 -0.019341 -0.024198
19 -0.011081 0.030383 0.008862
20 -0.005970 0.007006 0.015221
21 0.004204 0.026902 0.012502
22 -0.012745 -0.001353 -0.008562
23 -0.004092 0.007137 0.011967
24 -0.017762 0.002624 0.012919
25 -0.008602 0.010692 0.021734
26 0.015328 0.005879 -0.024532
27 0.005372 -0.013830 0.026415
28 -0.004394 -0.001673 -0.019830
29 0.001467 0.008305 0.007060
30 -0.004134 -0.021524 -0.021811
31 -0.006367 -0.010611 -0.014345
32 -0.001322 -0.004657 0.004003
33 0.001893 0.007116 -0.007975
34 0.003537 0.019225 -0.008170
35 -0.005620 0.003409 0.010764
36 0.017290 0.023818 -0.009514
37 0.011342 0.032765 -0.019331
38 0.001625 -0.008162 0.009226
39 0.026310 0.008835 -0.010737
40 0.003792 -0.012167 0.001137
41 -0.023222 0.009760 0.011665
42 -0.007429 0.000650 0.006103
43 0.003388 -0.019818 0.013362
44 -0.013232 -0.029224 0.023849
45 0.001699 -0.006477 0.004727
46 -0.017957 -0.000016 0.061571
47 0.003087 0.002116 -0.000828
48 0.003744 -0.040948 0.045796
49 0.007986 0.051770 -0.888054
50 -0.002223 -0.057816 0.344583
51 -0.061276 0.296383 0.562297
52 -0.032387 -0.121053 0.512188
53 0.026229 0.289848 0.570155
54 0.034299 -0.120872 0.516213
55 0.080517 0.346969 0.903890
56 -0.067239 -0.171822 0.454774
57 -0.085402 0.344172 0.887511
58 0.066200 -0.190574 0.381154
59 0.006461 0.257806 0.527063
60 -0.003364 -0.322354 1.029382
61 -0.001201 0.053756 0.053313
62 -0.011129 0.045552 -0.078434
63 -0.039197 -0.017291 0.143329
64 -0.010968 0.007457 -0.305892
65 0.049619 -0.016695 0.156936
66 0.031858 0.010503 -0.301470
67 -0.000768 -0.378508 -0.244130
68 -0.002394 0.375736 -0.049270
69 0.125917 -0.385152 -0.398376
70 0.082371 0.378898 -0.152076
71 -0.131473 -0.362807 -0.391055
72 -0.077313 0.379425 -0.154922
73 -0.000146 0.013410 -0.055121
74 -0.000450 -0.015638 0.199617
75 0.013893 0.019988 -0.071315
76 0.015214 0.003616 0.142424
77 -0.008997 0.018790 -0.078239
78 -0.009272 0.001219 0.135392
79 -0.001233 0.089874 0.099874
80 0.000749 -0.087691 0.035056
81 -0.002975 0.093542 0.109632
82 -0.017105 -0.083476 0.051014
83 0.004186 0.092201 0.118804
84 0.017811 -0.085097 0.057784
85 0.008072 -0.038378 0.094986
86 0.019298 0.114089 -0.005983
87 -0.002907 -0.030910 0.109713
88 -0.003214 0.109493 0.009144
89 -0.007295 -0.040688 0.099330
90 -0.019063 0.113371 0.000138
91 0.008274 -0.052234 -0.173702
92 0.005533 0.021213 -0.100659
93 0.001565 -0.066811 -0.193667
94 0.001004 0.015854 -0.115159
95 -0.010597 -0.053665 -0.181205
96 -0.007061 0.025332 -0.098080
97 0.000436 0.040696 0.149802
98 0.001013 0.002484 0.186542
99 -0.002483 0.042470 0.153820
100 -0.003684 0.002817 0.193810
101 0.002611 0.041482 0.154019
102 0.004382 0.002206 0.194201
103 0.001936 -0.006649 0.052024
104 0.002078 -0.031202 0.013473
105 0.000950 -0.008233 0.043979
106 0.000804 -0.031229 0.009329
107 -0.002555 -0.006991 0.044919
108 -0.001718 -0.030629 0.012832
109 -0.001535 -0.171285 -0.160268
110 -0.002840 -0.164303 -0.188900
111 0.001307 -0.170289 -0.160374
112 0.002817 -0.163768 -0.188569
113 -0.000851 -0.169282 -0.162708
114 -0.000903 -0.162760 -0.192714
115 0.002103 0.046562 -0.210410
116 0.000173 0.090779 -0.204492
117 -0.002806 0.046287 -0.209443
118 -0.001986 0.088961 -0.205427
119 0.000385 0.044600 -0.209393
120 -0.000057 0.088465 -0.201834
121 0.000366 0.073878 -0.344610
122 0.000631 0.059107 -0.336350
123 0.000001 0.075486 -0.338556
124 0.000266 0.059609 -0.332552
125 -0.000470 0.073311 -0.352549
126 -0.000668 0.057768 -0.347694
127 0.000001 -0.028843 -0.205232
128 0.000195 -0.031342 -0.206845
129 0.000032 -0.029433 -0.210136
130 -0.000039 -0.031733 -0.209037
131 -0.000018 -0.027719 -0.196933
132 -0.000223 -0.029727 -0.195239
133 0.026240 -0.014339 0.016157
134 0.090439 -0.056654 -0.003778
----------------------------------------
Tot -0.030475 0.352306 0.059514
----------------------------------------
Max 1.029382
Res 0.157353 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.095958 constrained
Stress-tensor-Voigt (kbar): -20.35 -17.09 -7.98 0.04 -0.31 0.12
(Free)E + p*V (eV/cell) -118041.5255
Target enthalpy (eV/cell) -118091.6218
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 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.093 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.169
0.159 0.125 0.106 0.136 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.786 -0.010 1.715 1.843 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.785 1.844 -0.030 1.599 1.918 1.721 -0.061 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.600 1.912 1.724 -0.061 -0.142 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
7 6.779 1.896 -0.057 1.731 1.765 1.731 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.794 1.865 -0.039 1.681 1.884 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.087 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.797 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.804 1.772 -0.008 1.756 1.796 1.712 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.728 1.779 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.856 -0.040 1.721 1.777 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.731 1.776 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.763 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.722 1.766 1.731 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.817 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.742 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.803 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.215 0.444 0.225 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.239 0.202 0.199
16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.235 0.230 0.228
20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.126 0.436 0.196 1.979 1.987 1.977 1.978 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.244
38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.228
39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.007 0.006 0.005 0.220 0.229 0.244
40 11.203 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.362 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.213
45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.202 0.401 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 496 MB
siesta: ==============================
Begin CG move = 117
==============================
outcoor: Atomic coordinates (fractional):
0.49217489 0.44082890 0.37540773 2 1 O
0.48638994 0.91727619 0.37797926 2 2 O
0.98473368 0.15780231 0.38168749 2 3 O
0.99532085 0.65385684 0.37532223 2 4 O
0.65482947 0.15873799 0.38270254 2 5 O
0.64028970 0.65377679 0.37520817 2 6 O
0.81778762 0.43635410 0.37842521 2 7 O
0.81782045 0.89941199 0.38173903 2 8 O
0.14340107 0.44074702 0.37563044 2 9 O
0.14967532 0.91719740 0.37799993 2 10 O
0.32082638 0.18244694 0.37847081 2 11 O
0.31788720 0.66192595 0.37741014 2 12 O
0.64094646 0.32037850 0.37843949 3 13 Zn
0.65042582 0.83872808 0.36678851 3 14 Zn
0.99430122 0.32015492 0.37845301 3 15 Zn
0.98532133 0.83875147 0.36686370 3 16 Zn
0.31759834 0.34430308 0.36711064 3 17 Zn
0.31782865 0.84690874 0.36752338 3 18 Zn
0.48275136 0.08721044 0.36967259 3 19 Zn
0.68139439 0.50332822 0.34692650 3 20 Zn
0.16009685 0.08708166 0.36968956 3 21 Zn
-0.04645248 0.50371380 0.34702692 3 22 Zn
0.81853760 0.06986276 0.37194848 3 23 Zn
0.81771227 0.60832599 0.39110629 3 24 Zn
0.64692155 0.34695803 0.32567841 2 25 O
0.65388927 0.83814620 0.32343271 2 26 O
0.98539011 0.34649483 0.32595110 2 27 O
0.98133529 0.83840627 0.32349271 2 28 O
0.31521999 0.34050293 0.32381476 2 29 O
0.31774171 0.83284887 0.32358605 2 30 O
0.48440727 0.09031317 0.32393315 2 31 O
0.48799481 0.59001400 0.32785902 2 32 O
0.15191648 0.08984286 0.32394493 2 33 O
0.14670409 0.58980999 0.32793354 2 34 O
0.81737335 0.09364157 0.32524661 2 35 O
0.81751700 0.57597641 0.31927290 2 36 O
0.81695178 0.39180408 0.30587983 3 37 Zn
0.81762659 0.93000286 0.30961758 3 38 Zn
0.15322908 0.42001291 0.30896725 3 39 Zn
0.15150978 0.92256547 0.31070534 3 40 Zn
0.47591613 0.42014243 0.30901177 3 41 Zn
0.48389365 0.92270096 0.31072763 3 42 Zn
0.65019339 0.17071093 0.31060386 3 43 Zn
0.65101516 0.68135677 0.30719877 3 44 Zn
0.31782783 0.17066902 0.30944012 3 45 Zn
0.31765558 0.67219690 0.30876847 3 46 Zn
0.98546758 0.17028627 0.31101030 3 47 Zn
0.98432368 0.68162519 0.30728202 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
0.16320337 0.59454466 0.36783786 1 133 Al
0.47212315 0.59477743 0.36774301 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 118
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1370 D
Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6230 -118091.6236 -118091.6236 0.0016 -4.0695
Dipole moment in unit cell = 0.0000 -0.0000 -6.2952 D
Electric field for dipole correction = -0.000000 0.000000 0.001740 Ry/Bohr/e
siesta: 2 -118091.6218 -118091.6212 -118091.6212 0.0027 -4.0560
Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: 3 -118091.6223 -118091.6227 -118091.6228 0.0008 -4.0651
Dipole moment in unit cell = 0.0000 -0.0000 -6.1781 D
Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e
siesta: 4 -118091.6225 -118091.6226 -118091.6226 0.0004 -4.0675
Dipole moment in unit cell = 0.0000 -0.0000 -6.1713 D
Electric field for dipole correction = -0.000000 0.000000 0.001706 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6227
siesta: Atomic forces (eV/Ang):
1 -0.004456 0.008855 0.018336
2 -0.012273 -0.018087 -0.012527
3 0.005821 0.007300 0.055731
4 -0.011112 -0.004706 0.021218
5 -0.011329 0.016482 -0.023434
6 -0.000943 -0.009285 0.012264
7 -0.001441 -0.011883 -0.017546
8 -0.009097 0.006410 -0.004589
9 0.007743 0.003817 0.011766
10 -0.021575 -0.002831 -0.003506
11 -0.003565 -0.009660 -0.015440
12 -0.058607 0.010878 -0.015721
13 0.007143 -0.046974 -0.012412
14 -0.018303 -0.029526 -0.023216
15 -0.017116 -0.051530 -0.017443
16 0.025224 0.009374 -0.012113
17 0.001066 0.007778 0.018871
18 0.033467 -0.013435 -0.018469
19 -0.004393 0.016272 0.002105
20 -0.012563 -0.002485 0.008343
21 -0.003181 0.014485 0.006451
22 0.001424 -0.000387 0.003337
23 -0.002150 0.004510 0.009317
24 -0.013155 -0.003987 0.014431
25 -0.004207 0.019771 0.016928
26 0.010147 0.004784 -0.023056
27 0.001903 0.000722 0.026382
28 -0.001507 -0.003864 -0.015861
29 0.001340 0.004031 0.009676
30 -0.003060 -0.015903 -0.022006
31 -0.003647 -0.010029 -0.009658
32 0.002307 -0.009622 0.004786
33 -0.002485 0.008978 -0.006802
34 -0.000227 0.011266 -0.004266
35 -0.001166 0.006672 0.017386
36 0.012465 0.021487 0.001734
37 0.005682 0.022459 -0.015273
38 0.002636 -0.009289 0.004599
39 0.026327 0.001309 -0.011006
40 0.004765 -0.003396 -0.005572
41 -0.014526 0.007693 0.009847
42 -0.003658 -0.008446 0.002597
43 0.001258 -0.025543 0.013980
44 -0.010011 -0.016574 0.011805
45 0.000645 -0.004938 0.001597
46 -0.010149 -0.009652 0.046660
47 -0.000619 -0.002931 -0.000509
48 0.003256 -0.031435 0.027137
49 0.007684 0.051688 -0.890417
50 -0.002734 -0.057970 0.345070
51 -0.061115 0.296876 0.561886
52 -0.031927 -0.121368 0.514369
53 0.025462 0.290265 0.572171
54 0.033997 -0.120519 0.518955
55 0.080461 0.347392 0.903297
56 -0.067408 -0.171891 0.458105
57 -0.085282 0.344283 0.887287
58 0.065829 -0.190232 0.385561
59 0.006555 0.258125 0.527454
60 -0.003539 -0.322220 1.030828
61 -0.000768 0.053119 0.053537
62 -0.010566 0.047148 -0.078105
63 -0.039390 -0.017547 0.143497
64 -0.010789 0.008238 -0.305551
65 0.049410 -0.016907 0.157582
66 0.031089 0.011953 -0.301251
67 -0.000640 -0.379031 -0.243851
68 -0.002460 0.375803 -0.048808
69 0.125952 -0.386210 -0.398531
70 0.082146 0.378167 -0.150947
71 -0.131644 -0.363307 -0.390837
72 -0.076977 0.379161 -0.154039
73 -0.000215 0.013630 -0.055479
74 -0.000554 -0.015884 0.199391
75 0.013774 0.020091 -0.071426
76 0.015167 0.003446 0.142336
77 -0.008808 0.018820 -0.078446
78 -0.009099 0.000987 0.135113
79 -0.001232 0.089987 0.100161
80 0.000809 -0.087738 0.034926
81 -0.002970 0.093670 0.109784
82 -0.016990 -0.083502 0.050487
83 0.004142 0.092376 0.119023
84 0.017649 -0.085214 0.057438
85 0.008060 -0.038505 0.095333
86 0.019270 0.114205 -0.005566
87 -0.002953 -0.031047 0.109915
88 -0.003248 0.109536 0.009393
89 -0.007235 -0.040807 0.099592
90 -0.018990 0.113468 0.000426
91 0.008237 -0.052105 -0.173709
92 0.005437 0.021168 -0.100503
93 0.001568 -0.066710 -0.193691
94 0.001057 0.015783 -0.114848
95 -0.010557 -0.053566 -0.181250
96 -0.007013 0.025271 -0.097975
97 0.000461 0.040731 0.149817
98 0.001022 0.002473 0.186464
99 -0.002478 0.042527 0.153777
100 -0.003664 0.002775 0.193715
101 0.002578 0.041532 0.153997
102 0.004353 0.002176 0.194120
103 0.001940 -0.006688 0.051993
104 0.002075 -0.031201 0.013368
105 0.000930 -0.008278 0.043991
106 0.000803 -0.031235 0.009257
107 -0.002553 -0.007018 0.044903
108 -0.001686 -0.030628 0.012727
109 -0.001524 -0.171232 -0.160207
110 -0.002841 -0.164196 -0.188829
111 0.001297 -0.170240 -0.160305
112 0.002806 -0.163657 -0.188493
113 -0.000844 -0.169232 -0.162621
114 -0.000894 -0.162651 -0.192626
115 0.002098 0.046487 -0.210381
116 0.000167 0.090721 -0.204407
117 -0.002799 0.046214 -0.209411
118 -0.001975 0.088907 -0.205350
119 0.000382 0.044529 -0.209376
120 -0.000064 0.088408 -0.201767
121 0.000369 0.073976 -0.343984
122 0.000639 0.059197 -0.335733
123 -0.000004 0.075592 -0.337934
124 0.000264 0.059705 -0.331943
125 -0.000458 0.073415 -0.351914
126 -0.000674 0.057868 -0.347068
127 0.000002 -0.028947 -0.205981
128 0.000195 -0.031446 -0.207593
129 0.000032 -0.029537 -0.210885
130 -0.000039 -0.031836 -0.209786
131 -0.000018 -0.027823 -0.197682
132 -0.000224 -0.029830 -0.195988
133 0.022030 -0.011714 0.014674
134 0.046344 -0.037372 0.003555
----------------------------------------
Tot -0.049204 0.323781 0.030645
----------------------------------------
Max 1.030828
Res 0.157213 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.058607 constrained
Stress-tensor-Voigt (kbar): -20.33 -17.11 -7.96 0.03 -0.30 0.12
(Free)E + p*V (eV/cell) -118041.5562
Target enthalpy (eV/cell) -118091.6227
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 2.094 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.094 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.136 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.786 -0.010 1.715 1.843 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.786 1.844 -0.030 1.598 1.918 1.721 -0.061 -0.143 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.760 1.804 -0.020 1.755 1.771 1.698 -0.100 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.600 1.912 1.724 -0.061 -0.142 -0.089
0.006 0.006 0.003 0.006 0.007
6 6.759 1.804 -0.019 1.755 1.770 1.697 -0.100 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
7 6.780 1.896 -0.057 1.731 1.765 1.731 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.794 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.797 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.803 1.771 -0.008 1.756 1.796 1.712 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.800 1.886 -0.055 1.728 1.778 1.741 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.772 1.772 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.856 -0.040 1.721 1.777 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.731 1.776 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.722 1.766 1.731 -0.093 -0.108 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.817 1.888 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.760 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.742 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.804 1.856 -0.040 1.745 1.756 1.761 -0.099 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.812 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.215 0.444 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.008 0.239 0.202 0.198
16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.235 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.235 0.230 0.228
20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.254 0.242 0.247
21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.125 0.436 0.196 1.979 1.987 1.977 1.977 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.244
38 11.200 0.380 0.214 1.977 1.978 1.976 1.980 1.976 0.005
0.005 0.007 0.004 0.005 0.237 0.227 0.228
39 11.200 0.359 0.237 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.007 0.006 0.005 0.220 0.229 0.244
40 11.204 0.391 0.208 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.362 0.234 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.392 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.225 0.405 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.390 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.231
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.235 0.233 0.224
70 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 45. Mean atomic displacement = 0.0031
* Maximum dynamic memory allocated = 497 MB
siesta: ==============================
Begin CG move = 118
==============================
outcoor: Atomic coordinates (fractional):
0.49221411 0.44083103 0.37547620 2 1 O
0.48630581 0.91705692 0.37793204 2 2 O
0.98482460 0.15772769 0.38185029 2 3 O
0.99531303 0.65382727 0.37536024 2 4 O
0.65467849 0.15862382 0.38267942 2 5 O
0.64017085 0.65375667 0.37523276 2 6 O
0.81767798 0.43603317 0.37844972 2 7 O
0.81777839 0.89940509 0.38171845 2 8 O
0.14313841 0.44068614 0.37568553 2 9 O
0.14961598 0.91714122 0.37797763 2 10 O
0.32082148 0.18242887 0.37844695 2 11 O
0.31761564 0.66194469 0.37735305 2 12 O
0.64100781 0.32002915 0.37841534 3 13 Zn
0.65037191 0.83848367 0.36673243 3 14 Zn
0.99404481 0.31989639 0.37837440 3 15 Zn
0.98539186 0.83878718 0.36683258 3 16 Zn
0.31750282 0.34440591 0.36714223 3 17 Zn
0.31796324 0.84685002 0.36749890 3 18 Zn
0.48272154 0.08716662 0.36964976 3 19 Zn
0.68116851 0.50319176 0.34693713 3 20 Zn
0.15999994 0.08709955 0.36968445 3 21 Zn
-0.04638691 0.50371012 0.34704993 3 22 Zn
0.81859864 0.06988799 0.37195818 3 23 Zn
0.81762111 0.60817017 0.39113118 3 24 Zn
0.64691839 0.34712913 0.32566710 2 25 O
0.65391782 0.83820112 0.32339292 2 26 O
0.98536749 0.34673933 0.32598114 2 27 O
0.98141177 0.83835704 0.32347247 2 28 O
0.31532980 0.34040124 0.32383541 2 29 O
0.31771785 0.83282586 0.32352964 2 30 O
0.48441000 0.09020320 0.32393338 2 31 O
0.48809219 0.58985024 0.32786320 2 32 O
0.15180772 0.08994785 0.32392985 2 33 O
0.14664141 0.58972021 0.32793366 2 34 O
0.81743718 0.09369742 0.32532366 2 35 O
0.81750217 0.57608256 0.31933122 2 36 O
0.81692676 0.39183266 0.30586293 3 37 Zn
0.81769211 0.92995073 0.30961749 3 38 Zn
0.15351453 0.41990902 0.30895814 3 39 Zn
0.15154744 0.92261279 0.31067465 3 40 Zn
0.47591277 0.42015047 0.30901524 3 41 Zn
0.48388868 0.92259053 0.31070754 3 42 Zn
0.65019021 0.17050069 0.31063770 3 43 Zn
0.65101835 0.68135162 0.30719542 3 44 Zn
0.31783904 0.17060547 0.30943765 3 45 Zn
0.31769182 0.67211528 0.30882180 3 46 Zn
0.98542471 0.17029008 0.31100608 3 47 Zn
0.98434591 0.68147567 0.30728804 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
0.16334371 0.59442291 0.36786113 1 133 Al
0.47229166 0.59455333 0.36775653 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 119
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.2417 D
Electric field for dipole correction = -0.000000 0.000000 0.001725 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6232 -118091.6201 -118091.6201 0.0154 -4.0698
Dipole moment in unit cell = 0.0000 -0.0000 -6.0765 D
Electric field for dipole correction = -0.000000 0.000000 0.001680 Ry/Bohr/e
siesta: 2 -118091.6255 -118091.6239 -118091.6239 0.0033 -4.0734
Dipole moment in unit cell = 0.0000 -0.0000 -6.1529 D
Electric field for dipole correction = -0.000000 0.000000 0.001701 Ry/Bohr/e
siesta: 3 -118091.6239 -118091.6225 -118091.6225 0.0068 -4.0715
Dipole moment in unit cell = 0.0000 -0.0000 -6.2085 D
Electric field for dipole correction = -0.000000 0.000000 0.001716 Ry/Bohr/e
siesta: 4 -118091.6232 -118091.6227 -118091.6227 0.0018 -4.0651
Dipole moment in unit cell = 0.0000 -0.0000 -6.2057 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: 5 -118091.6232 -118091.6228 -118091.6228 0.0017 -4.0653
Dipole moment in unit cell = 0.0000 -0.0000 -6.1917 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: 6 -118091.6234 -118091.6232 -118091.6232 0.0003 -4.0695
Dipole moment in unit cell = 0.0000 -0.0000 -6.1964 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6232
siesta: Atomic forces (eV/Ang):
1 -0.004887 -0.027551 0.017704
2 0.025735 0.010985 -0.002396
3 -0.008860 -0.030254 0.046693
4 -0.005503 -0.013952 0.013954
5 0.005205 -0.033415 -0.013067
6 0.018628 -0.011457 0.016349
7 -0.005923 0.007266 -0.028866
8 -0.019084 -0.003826 -0.020573
9 0.028392 0.005570 -0.005182
10 0.017898 0.004450 -0.006058
11 -0.004457 -0.006176 -0.016116
12 0.072273 -0.000574 -0.012021
13 -0.004588 0.066868 -0.006413
14 0.009081 0.025698 -0.009460
15 0.010247 0.005656 0.012353
16 -0.008342 -0.003614 -0.001060
17 0.009842 0.003452 0.018135
18 -0.037409 -0.008294 -0.017368
19 -0.017730 0.000420 0.011058
20 0.046718 0.013863 0.005099
21 0.009635 0.003797 0.014503
22 -0.017743 0.008494 0.002576
23 0.000433 -0.009639 0.013388
24 0.005148 -0.001966 0.005123
25 -0.005090 -0.015793 0.013896
26 0.009001 -0.005270 -0.017710
27 0.009678 -0.029881 0.007528
28 -0.001352 -0.001031 -0.022274
29 0.002593 0.004196 0.010174
30 -0.001448 -0.007697 -0.005687
31 -0.011614 -0.010360 -0.011614
32 -0.000034 0.003693 0.010911
33 0.007989 -0.003403 -0.002543
34 0.009885 0.009567 -0.002470
35 -0.003162 -0.005750 0.003776
36 0.004250 0.012511 -0.010149
37 0.017939 0.028860 0.004075
38 0.005935 0.008693 0.010711
39 -0.010508 0.012676 -0.001803
40 -0.007717 -0.012755 -0.000610
41 -0.018160 0.001933 -0.001945
42 -0.008545 0.010994 -0.003992
43 0.007536 0.019362 0.009389
44 -0.004438 -0.024232 0.015181
45 0.001815 0.000394 0.004540
46 -0.021013 -0.003923 0.007497
47 -0.003523 0.012687 -0.005307
48 -0.001482 -0.011874 0.026921
49 0.008487 0.053722 -0.899371
50 -0.002108 -0.054630 0.345512
51 -0.061200 0.293381 0.561056
52 -0.032321 -0.117543 0.507259
53 0.025633 0.288832 0.573113
54 0.034636 -0.119389 0.512899
55 0.081767 0.346079 0.909261
56 -0.066708 -0.172727 0.456621
57 -0.086661 0.345305 0.889591
58 0.064765 -0.191625 0.384016
59 0.006129 0.257964 0.528131
60 -0.002359 -0.323871 1.038188
61 -0.002549 0.052481 0.052113
62 -0.009532 0.049989 -0.078998
63 -0.038378 -0.018134 0.143163
64 -0.014361 0.010115 -0.304379
65 0.050082 -0.017885 0.156219
66 0.033508 0.015749 -0.299205
67 0.000919 -0.378310 -0.245664
68 -0.002107 0.370974 -0.046802
69 0.126828 -0.385296 -0.399682
70 0.082278 0.375570 -0.149450
71 -0.133816 -0.364284 -0.390194
72 -0.077444 0.378728 -0.154026
73 0.000089 0.013895 -0.055146
74 -0.000674 -0.016451 0.199218
75 0.013770 0.020424 -0.071383
76 0.015725 0.003008 0.141053
77 -0.009135 0.019360 -0.077815
78 -0.009591 0.000168 0.134079
79 -0.001412 0.089502 0.100206
80 0.000695 -0.087026 0.034062
81 -0.003065 0.093336 0.110828
82 -0.017105 -0.083045 0.050402
83 0.004557 0.092080 0.119370
84 0.017904 -0.084927 0.057432
85 0.008005 -0.038672 0.094689
86 0.019605 0.114058 -0.005231
87 -0.002771 -0.030935 0.109592
88 -0.003196 0.109411 0.010311
89 -0.007363 -0.040852 0.099411
90 -0.019383 0.113233 0.000536
91 0.008543 -0.051407 -0.173795
92 0.005690 0.020659 -0.100448
93 0.001373 -0.066296 -0.193972
94 0.001072 0.015502 -0.114912
95 -0.010675 -0.052930 -0.181089
96 -0.007285 0.024960 -0.097791
97 0.000408 0.040695 0.149924
98 0.000997 0.002439 0.186213
99 -0.002470 0.042553 0.154012
100 -0.003732 0.002765 0.193621
101 0.002629 0.041527 0.154145
102 0.004433 0.002172 0.193994
103 0.001970 -0.006762 0.052110
104 0.002075 -0.031034 0.013437
105 0.000971 -0.008370 0.043947
106 0.000843 -0.031087 0.009253
107 -0.002606 -0.007128 0.044910
108 -0.001745 -0.030438 0.012767
109 -0.001542 -0.171364 -0.160184
110 -0.002890 -0.164190 -0.188625
111 0.001342 -0.170369 -0.160322
112 0.002868 -0.163640 -0.188298
113 -0.000878 -0.169355 -0.162625
114 -0.000909 -0.162603 -0.192505
115 0.002135 0.046602 -0.210402
116 0.000190 0.090682 -0.204344
117 -0.002857 0.046316 -0.209385
118 -0.002009 0.088863 -0.205286
119 0.000400 0.044647 -0.209328
120 -0.000047 0.088337 -0.201640
121 0.000370 0.073805 -0.344772
122 0.000645 0.059091 -0.336566
123 0.000002 0.075429 -0.338700
124 0.000274 0.059585 -0.332770
125 -0.000476 0.073245 -0.352696
126 -0.000701 0.057745 -0.347906
127 0.000001 -0.028818 -0.204984
128 0.000197 -0.031305 -0.206603
129 0.000033 -0.029405 -0.209887
130 -0.000038 -0.031694 -0.208795
131 -0.000018 -0.027694 -0.196685
132 -0.000226 -0.029688 -0.194995
133 -0.074301 -0.029038 0.003099
134 -0.045110 0.030387 0.025592
----------------------------------------
Tot -0.025669 0.514550 0.024549
----------------------------------------
Max 1.038188
Res 0.157437 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.074301 constrained
Stress-tensor-Voigt (kbar): -20.34 -17.16 -7.96 -0.01 -0.31 0.07
(Free)E + p*V (eV/cell) -118041.4822
Target enthalpy (eV/cell) -118091.6232
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 2.094 0.475 0.034 0.177 0.265 0.109 0.121 0.069 0.169
0.159 0.125 0.106 0.135 0.149
134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.797 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.785 1.844 -0.030 1.599 1.917 1.721 -0.061 -0.142 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.090
0.006 0.006 0.004 0.006 0.007
6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.680 1.883 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.804 1.771 -0.008 1.755 1.796 1.712 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.772 1.771 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.817 1.887 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.803 1.856 -0.040 1.745 1.755 1.760 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.442 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.215 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.199
16 11.178 0.339 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.259 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.185 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.026 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.247
21 11.185 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.131 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.126 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.212 0.286 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.243
38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.200 0.359 0.236 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.007 0.006 0.005 0.220 0.229 0.244
40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.203 0.391 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 498 MB
siesta: ==============================
Begin CG move = 119
==============================
outcoor: Atomic coordinates (fractional):
0.49220690 0.44083064 0.37546361 2 1 O
0.48632128 0.91709724 0.37794072 2 2 O
0.98480788 0.15774141 0.38182035 2 3 O
0.99531447 0.65383270 0.37535325 2 4 O
0.65470625 0.15864482 0.38268367 2 5 O
0.64019270 0.65376037 0.37522824 2 6 O
0.81769814 0.43609218 0.37844521 2 7 O
0.81778612 0.89940636 0.38172223 2 8 O
0.14318670 0.44069734 0.37567540 2 9 O
0.14962689 0.91715155 0.37798173 2 10 O
0.32082238 0.18243219 0.37845134 2 11 O
0.31766557 0.66194125 0.37736354 2 12 O
0.64099653 0.32009339 0.37841979 3 13 Zn
0.65038182 0.83852861 0.36674274 3 14 Zn
0.99409196 0.31994393 0.37838885 3 15 Zn
0.98537889 0.83878062 0.36683830 3 16 Zn
0.31752038 0.34438701 0.36713642 3 17 Zn
0.31793849 0.84686082 0.36750340 3 18 Zn
0.48272702 0.08717468 0.36965396 3 19 Zn
0.68121004 0.50321685 0.34693518 3 20 Zn
0.16001776 0.08709626 0.36968539 3 21 Zn
-0.04639897 0.50371079 0.34704570 3 22 Zn
0.81858741 0.06988335 0.37195640 3 23 Zn
0.81763787 0.60819882 0.39112660 3 24 Zn
0.64691897 0.34709767 0.32566918 2 25 O
0.65391257 0.83819102 0.32340023 2 26 O
0.98537165 0.34669437 0.32597561 2 27 O
0.98139771 0.83836609 0.32347619 2 28 O
0.31530961 0.34041994 0.32383162 2 29 O
0.31772224 0.83283009 0.32354002 2 30 O
0.48440950 0.09022342 0.32393334 2 31 O
0.48807428 0.58988035 0.32786243 2 32 O
0.15182772 0.08992854 0.32393262 2 33 O
0.14665294 0.58973672 0.32793364 2 34 O
0.81742545 0.09368715 0.32530949 2 35 O
0.81750490 0.57606304 0.31932050 2 36 O
0.81693136 0.39182741 0.30586604 3 37 Zn
0.81768007 0.92996031 0.30961751 3 38 Zn
0.15346204 0.41992812 0.30895981 3 39 Zn
0.15154051 0.92260409 0.31068029 3 40 Zn
0.47591339 0.42014900 0.30901460 3 41 Zn
0.48388960 0.92261083 0.31071123 3 42 Zn
0.65019080 0.17053935 0.31063147 3 43 Zn
0.65101776 0.68135256 0.30719603 3 44 Zn
0.31783698 0.17061716 0.30943810 3 45 Zn
0.31768515 0.67213028 0.30881199 3 46 Zn
0.98543260 0.17028938 0.31100686 3 47 Zn
0.98434182 0.68150316 0.30728693 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
0.16331791 0.59444530 0.36785685 1 133 Al
0.47226068 0.59459454 0.36775404 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 120
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1830 D
Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6235 -118091.6239 -118091.6239 0.0007 -4.0688
Dipole moment in unit cell = 0.0000 -0.0000 -6.2295 D
Electric field for dipole correction = -0.000000 0.000000 0.001722 Ry/Bohr/e
siesta: 2 -118091.6231 -118091.6230 -118091.6230 0.0007 -4.0655
Dipole moment in unit cell = 0.0000 -0.0000 -6.2034 D
Electric field for dipole correction = -0.000000 0.000000 0.001715 Ry/Bohr/e
siesta: 3 -118091.6233 -118091.6234 -118091.6235 0.0003 -4.0674
Dipole moment in unit cell = 0.0000 -0.0000 -6.1942 D
Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6235
siesta: Atomic forces (eV/Ang):
1 -0.005516 -0.019737 0.018304
2 0.019249 0.006562 -0.004415
3 -0.006298 -0.023708 0.048463
4 -0.008009 -0.012225 0.015580
5 0.002375 -0.024885 -0.015434
6 0.014611 -0.010326 0.016132
7 -0.005521 0.004761 -0.027458
8 -0.017741 -0.002246 -0.018807
9 0.024171 0.004223 -0.000819
10 0.011470 0.003433 -0.006538
11 -0.004233 -0.007270 -0.016850
12 0.047058 0.002334 -0.013965
13 -0.001855 0.048764 -0.007875
14 0.008103 0.017015 -0.011892
15 0.005828 -0.008023 0.006699
16 0.000129 -0.001993 -0.001609
17 0.008485 0.004928 0.016206
18 -0.023751 -0.009880 -0.017693
19 -0.015114 0.001394 0.009327
20 0.036220 0.012803 0.007507
21 0.005108 0.006459 0.014683
22 -0.014649 0.006961 0.001355
23 -0.000066 -0.007910 0.013732
24 0.002550 -0.001399 0.007140
25 -0.004869 -0.009923 0.014796
26 0.009176 -0.003571 -0.018129
27 0.008144 -0.025025 0.011403
28 -0.001512 -0.001058 -0.021004
29 0.002418 0.004509 0.010767
30 -0.001650 -0.008419 -0.007771
31 -0.010597 -0.010530 -0.011344
32 -0.000080 0.001842 0.010265
33 0.005831 -0.001357 -0.002211
34 0.007537 0.009587 -0.002743
35 -0.001834 -0.003088 0.006562
36 0.005068 0.014309 -0.007283
37 0.016327 0.027556 0.000450
38 0.005843 0.005533 0.009366
39 -0.004488 0.009077 -0.002725
40 -0.006109 -0.011972 -0.000742
41 -0.017501 0.002661 -0.000719
42 -0.008260 0.008851 -0.002532
43 0.005486 0.012727 0.010613
44 -0.005153 -0.023076 0.013617
45 0.001910 -0.000409 0.003616
46 -0.015693 -0.005627 0.011510
47 -0.002370 0.010281 -0.005470
48 -0.000939 -0.015385 0.026464
49 0.008467 0.053523 -0.897518
50 -0.002243 -0.054746 0.345677
51 -0.061191 0.293929 0.561533
52 -0.032198 -0.117955 0.508326
53 0.025359 0.289112 0.573292
54 0.034485 -0.119405 0.513934
55 0.081653 0.346338 0.908923
56 -0.066766 -0.172658 0.457178
57 -0.086616 0.345159 0.889639
58 0.064732 -0.191417 0.384480
59 0.006261 0.257925 0.528300
60 -0.002404 -0.323803 1.037464
61 -0.002252 0.052576 0.052105
62 -0.009672 0.049607 -0.079020
63 -0.038518 -0.018002 0.143149
64 -0.013758 0.009952 -0.304602
65 0.049943 -0.017724 0.156498
66 0.033059 0.015315 -0.299591
67 0.000630 -0.378467 -0.245449
68 -0.002194 0.371697 -0.047024
69 0.126673 -0.385504 -0.399580
70 0.082231 0.375877 -0.149603
71 -0.133421 -0.364240 -0.390304
72 -0.077327 0.378699 -0.153959
73 0.000025 0.013825 -0.055106
74 -0.000648 -0.016373 0.199357
75 0.013722 0.020335 -0.071225
76 0.015636 0.003076 0.141394
77 -0.009012 0.019228 -0.077762
78 -0.009518 0.000316 0.134346
79 -0.001379 0.089585 0.100372
80 0.000696 -0.087133 0.034431
81 -0.003044 0.093429 0.110817
82 -0.017059 -0.083161 0.050553
83 0.004456 0.092181 0.119448
84 0.017842 -0.085001 0.057591
85 0.008009 -0.038639 0.094861
86 0.019550 0.114025 -0.005243
87 -0.002797 -0.030939 0.109679
88 -0.003202 0.109382 0.010225
89 -0.007341 -0.040842 0.099521
90 -0.019320 0.113228 0.000559
91 0.008505 -0.051476 -0.173857
92 0.005647 0.020737 -0.100569
93 0.001392 -0.066327 -0.193995
94 0.001072 0.015547 -0.114974
95 -0.010653 -0.052993 -0.181192
96 -0.007243 0.025007 -0.097939
97 0.000418 0.040726 0.149939
98 0.001003 0.002504 0.186269
99 -0.002480 0.042577 0.154001
100 -0.003714 0.002815 0.193648
101 0.002623 0.041556 0.154147
102 0.004427 0.002219 0.194029
103 0.001971 -0.006817 0.052103
104 0.002074 -0.031109 0.013440
105 0.000977 -0.008430 0.043978
106 0.000831 -0.031157 0.009263
107 -0.002600 -0.007177 0.044915
108 -0.001728 -0.030521 0.012771
109 -0.001538 -0.171285 -0.160274
110 -0.002878 -0.164122 -0.188744
111 0.001335 -0.170290 -0.160411
112 0.002863 -0.163574 -0.188413
113 -0.000874 -0.169276 -0.162706
114 -0.000910 -0.162541 -0.192606
115 0.002133 0.046549 -0.210457
116 0.000186 0.090642 -0.204436
117 -0.002851 0.046263 -0.209450
118 -0.002005 0.088822 -0.205373
119 0.000397 0.044591 -0.209396
120 -0.000048 0.088299 -0.201740
121 0.000367 0.073980 -0.343782
122 0.000639 0.059253 -0.335576
123 -0.000002 0.075602 -0.337719
124 0.000268 0.059754 -0.331780
125 -0.000473 0.073419 -0.351708
126 -0.000696 0.057912 -0.346911
127 0.000001 -0.028985 -0.206193
128 0.000197 -0.031470 -0.207811
129 0.000033 -0.029571 -0.211096
130 -0.000038 -0.031859 -0.210005
131 -0.000019 -0.027860 -0.197894
132 -0.000226 -0.029853 -0.196206
133 -0.054490 -0.027179 0.005065
134 -0.024665 0.015444 0.021678
----------------------------------------
Tot -0.019933 0.480185 0.028225
----------------------------------------
Max 1.037464
Res 0.157311 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.054490 constrained
Stress-tensor-Voigt (kbar): -20.34 -17.15 -7.96 -0.00 -0.31 0.08
(Free)E + p*V (eV/cell) -118041.4937
Target enthalpy (eV/cell) -118091.6235
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 2.094 0.476 0.034 0.177 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.797 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.786 1.844 -0.030 1.599 1.917 1.721 -0.061 -0.142 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.090
0.006 0.006 0.004 0.006 0.007
6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.793 1.866 -0.039 1.680 1.883 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.761 1.786 -0.010 1.715 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.683 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.804 1.771 -0.008 1.755 1.796 1.712 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.800 1.886 -0.055 1.729 1.778 1.741 -0.108 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.772 1.771 -0.092 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.761 1.770 1.743 -0.104 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.856 -0.040 1.721 1.778 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.783 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.817 1.887 -0.060 1.792 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.772 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.803 1.856 -0.040 1.745 1.755 1.761 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.855 -0.040 1.744 1.755 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.775 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.250
15 11.215 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.199
16 11.178 0.338 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.186 0.359 0.223 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.027 0.447 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.247
21 11.185 0.362 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.025 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.126 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.212 0.285 0.305 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.244
38 11.200 0.381 0.214 1.977 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.200 0.359 0.236 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.007 0.006 0.005 0.220 0.229 0.244
40 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.228 0.244
42 11.204 0.391 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.226 0.406 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.196 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.400 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.215
47 11.223 0.406 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.228 0.249
48 11.196 0.356 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
70 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
cgvc: Finished line minimization 46. Mean atomic displacement = 0.0025
* Maximum dynamic memory allocated = 498 MB
siesta: ==============================
Begin CG move = 120
==============================
outcoor: Atomic coordinates (fractional):
0.49219803 0.44073045 0.37552724 2 1 O
0.48638434 0.91699746 0.37790668 2 2 O
0.98482585 0.15757406 0.38197758 2 3 O
0.99526216 0.65375184 0.37539507 2 4 O
0.65462842 0.15844734 0.38265109 2 5 O
0.64020709 0.65369503 0.37526256 2 6 O
0.81759861 0.43592124 0.37842722 2 7 O
0.81765517 0.89939061 0.38168715 2 8 O
0.14317028 0.44068199 0.37570796 2 9 O
0.14965887 0.91713500 0.37796031 2 10 O
0.32079427 0.18238381 0.37841661 2 11 O
0.31777962 0.66196466 0.37731204 2 12 O
0.64102288 0.32013142 0.37839564 3 13 Zn
0.65039711 0.83846728 0.36669434 3 14 Zn
0.99397042 0.31974525 0.37834902 3 15 Zn
0.98542260 0.83879211 0.36681742 3 16 Zn
0.31751261 0.34447496 0.36717508 3 17 Zn
0.31787942 0.84677426 0.36746729 3 18 Zn
0.48261912 0.08715517 0.36965124 3 19 Zn
0.68128756 0.50319959 0.34695065 3 20 Zn
0.15998908 0.08714036 0.36969988 3 21 Zn
-0.04644602 0.50374434 0.34706134 3 22 Zn
0.81862419 0.06985804 0.37197876 3 23 Zn
0.81759750 0.60809675 0.39115032 3 24 Zn
0.64688814 0.34715083 0.32568003 2 25 O
0.65398443 0.83820610 0.32335427 2 26 O
0.98540624 0.34671457 0.32600757 2 27 O
0.98143531 0.83833067 0.32343869 2 28 O
0.31539083 0.34038120 0.32385710 2 29 O
0.31769791 0.83277278 0.32349636 2 30 O
0.48434824 0.09010232 0.32391988 2 31 O
0.48813311 0.58979010 0.32787728 2 32 O
0.15179611 0.08998550 0.32392079 2 33 O
0.14665952 0.58973135 0.32793042 2 34 O
0.81745342 0.09370528 0.32536427 2 35 O
0.81752596 0.57620126 0.31934728 2 36 O
0.81701306 0.39198651 0.30585628 3 37 Zn
0.81775466 0.92995702 0.30962869 3 38 Zn
0.15360921 0.41991154 0.30895100 3 39 Zn
0.15152717 0.92257135 0.31066071 3 40 Zn
0.47580743 0.42016758 0.30901585 3 41 Zn
0.48383753 0.92258910 0.31069596 3 42 Zn
0.65022143 0.17047677 0.31066480 3 43 Zn
0.65098911 0.68123077 0.30721032 3 44 Zn
0.31785515 0.17057636 0.30944094 3 45 Zn
0.31761404 0.67205165 0.30885827 3 46 Zn
0.98539242 0.17034456 0.31099773 3 47 Zn
0.98434978 0.68133300 0.30732233 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
0.16307982 0.59423140 0.36787709 1 133 Al
0.47221683 0.59453750 0.36778827 1 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 121
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -6.1908 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.6246 -118091.6220 -118091.6220 0.0034 -4.0699
Dipole moment in unit cell = 0.0000 -0.0000 -6.1974 D
Electric field for dipole correction = -0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 2 -118091.6246 -118091.6238 -118091.6238 0.0019 -4.0674
Dipole moment in unit cell = 0.0000 -0.0000 -6.1941 D
Electric field for dipole correction = -0.000000 0.000000 0.001712 Ry/Bohr/e
siesta: 3 -118091.6242 -118091.6231 -118091.6231 0.0015 -4.0686
Dipole moment in unit cell = 0.0000 -0.0000 -6.1838 D
Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e
siesta: 4 -118091.6243 -118091.6240 -118091.6240 0.0006 -4.0688
Dipole moment in unit cell = 0.0000 -0.0000 -6.1841 D
Electric field for dipole correction = -0.000000 0.000000 0.001709 Ry/Bohr/e
siesta: 5 -118091.6243 -118091.6240 -118091.6240 0.0006 -4.0688
Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: 6 -118091.6243 -118091.6243 -118091.6243 0.0001 -4.0688
Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
siesta: E_KS(eV) = -118091.6242
siesta: Atomic forces (eV/Ang):
1 -0.017040 0.002450 0.014670
2 -0.003943 0.005565 -0.003934
3 -0.002456 -0.020064 0.035035
4 -0.009514 -0.003501 0.009066
5 0.001351 0.029212 -0.012396
6 0.008376 -0.011560 0.009824
7 0.008264 0.012853 -0.020660
8 0.015174 -0.014927 -0.019536
9 0.012391 -0.025698 -0.001445
10 0.007330 0.005319 -0.003410
11 -0.005493 0.010028 -0.008041
12 -0.039136 -0.015454 -0.012931
13 -0.000718 -0.015957 0.007775
14 -0.003170 0.020896 -0.031017
15 0.021756 0.032389 0.018317
16 -0.023678 0.004194 -0.000109
17 0.011052 -0.004011 0.006168
18 -0.002710 0.008081 -0.006049
19 -0.002288 -0.011020 0.008135
20 0.019410 0.018658 -0.002606
21 -0.003203 -0.006000 0.007223
22 -0.011938 -0.004380 -0.012003
23 0.001558 0.000629 0.004832
24 0.002407 -0.001894 0.011288
25 0.006987 -0.010163 0.005137
26 0.000784 -0.011955 -0.013104
27 0.007888 -0.019079 0.003764
28 0.000094 -0.004411 -0.006126
29 -0.011258 0.005166 0.009449
30 -0.002305 0.000776 0.005566
31 -0.002989 0.001431 -0.009277
32 0.001048 0.006564 0.013411
33 0.001085 -0.009941 0.000992
34 -0.000081 -0.001901 0.012414
35 0.003774 -0.005291 -0.002797
36 0.005482 0.001033 -0.009776
37 -0.000890 0.008495 0.018931
38 -0.001811 0.014297 0.001605
39 -0.017689 0.004888 0.006797
40 -0.004015 0.000678 -0.004795
41 0.004319 0.002764 -0.005602
42 0.006545 0.001472 -0.002354
43 -0.004282 0.024291 0.003731
44 -0.010797 0.001461 -0.002193
45 -0.000331 0.006817 0.002885
46 -0.004784 -0.003538 -0.005660
47 -0.003344 -0.003830 -0.003450
48 0.004995 0.012389 -0.011203
49 0.009546 0.054827 -0.901440
50 -0.000847 -0.051580 0.347218
51 -0.062208 0.291854 0.563949
52 -0.032386 -0.115660 0.503732
53 0.025060 0.288295 0.574959
54 0.033667 -0.118726 0.508286
55 0.083179 0.347179 0.912970
56 -0.065957 -0.175617 0.460755
57 -0.087321 0.347936 0.891237
58 0.064443 -0.193876 0.395109
59 0.005096 0.259617 0.528428
60 -0.003039 -0.326356 1.044952
61 -0.004845 0.050149 0.051973
62 -0.009015 0.055311 -0.080870
63 -0.037321 -0.018773 0.144193
64 -0.015440 0.012996 -0.303475
65 0.051335 -0.019131 0.156293
66 0.033936 0.020773 -0.299211
67 0.002709 -0.379989 -0.247433
68 -0.001326 0.368953 -0.045164
69 0.127321 -0.386583 -0.402611
70 0.080966 0.373737 -0.146876
71 -0.135897 -0.367173 -0.389563
72 -0.076905 0.378424 -0.150875
73 0.000502 0.014613 -0.055427
74 -0.000643 -0.017488 0.199069
75 0.013600 0.020856 -0.071749
76 0.015844 0.002304 0.140363
77 -0.009365 0.019951 -0.077438
78 -0.009759 -0.000895 0.133650
79 -0.001777 0.089559 0.100944
80 0.000502 -0.086827 0.033436
81 -0.003115 0.093378 0.112589
82 -0.016880 -0.082954 0.049699
83 0.004967 0.092403 0.120292
84 0.017921 -0.084968 0.056771
85 0.007830 -0.039336 0.094313
86 0.019688 0.114347 -0.004756
87 -0.002498 -0.031292 0.109617
88 -0.003069 0.109580 0.010929
89 -0.007465 -0.041352 0.099677
90 -0.019585 0.113473 0.000924
91 0.008859 -0.050736 -0.174286
92 0.005710 0.020174 -0.100320
93 0.001074 -0.065729 -0.194564
94 0.001032 0.015209 -0.114536
95 -0.010696 -0.052303 -0.181245
96 -0.007267 0.024730 -0.097464
97 0.000359 0.040817 0.150034
98 0.000968 0.002372 0.186025
99 -0.002423 0.042724 0.154194
100 -0.003763 0.002647 0.193505
101 0.002655 0.041664 0.154204
102 0.004468 0.002098 0.193837
103 0.002034 -0.006907 0.052296
104 0.002107 -0.030948 0.013318
105 0.000973 -0.008527 0.044031
106 0.000834 -0.031002 0.009120
107 -0.002687 -0.007307 0.045076
108 -0.001765 -0.030317 0.012673
109 -0.001527 -0.171477 -0.160188
110 -0.002894 -0.164027 -0.188553
111 0.001375 -0.170471 -0.160388
112 0.002901 -0.163450 -0.188250
113 -0.000929 -0.169471 -0.162634
114 -0.000934 -0.162400 -0.192471
115 0.002147 0.046566 -0.210515
116 0.000178 0.090671 -0.204309
117 -0.002896 0.046257 -0.209438
118 -0.002024 0.088851 -0.205229
119 0.000432 0.044607 -0.209378
120 -0.000019 0.088308 -0.201589
121 0.000364 0.073872 -0.344399
122 0.000649 0.059134 -0.336242
123 0.000006 0.075511 -0.338315
124 0.000279 0.059622 -0.332437
125 -0.000471 0.073314 -0.352312
126 -0.000705 0.057786 -0.347569
127 0.000000 -0.028884 -0.205413
128 0.000198 -0.031362 -0.207036
129 0.000034 -0.029468 -0.210314
130 -0.000038 -0.031750 -0.209230
131 -0.000019 -0.027758 -0.197113
132 -0.000228 -0.029743 -0.195430
133 0.027728 0.039784 0.015778
134 0.013871 -0.007024 0.009354
----------------------------------------
Tot -0.006394 0.585818 -0.021739
----------------------------------------
Max 1.044952
Res 0.157608 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039784 constrained
Stress-tensor-Voigt (kbar): -20.36 -17.16 -7.94 0.01 -0.30 0.08
(Free)E + p*V (eV/cell) -118041.4931
Target enthalpy (eV/cell) -118091.6242
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 2.095 0.476 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
134 2.095 0.475 0.034 0.178 0.265 0.109 0.121 0.069 0.170
0.159 0.125 0.106 0.135 0.149
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.786 -0.010 1.716 1.843 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
2 6.796 1.841 -0.030 1.683 1.905 1.671 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.785 1.845 -0.030 1.598 1.916 1.721 -0.061 -0.142 -0.089
0.006 0.006 0.003 0.005 0.007
4 6.759 1.804 -0.019 1.754 1.770 1.697 -0.099 -0.090 -0.083
0.008 0.006 0.004 0.003 0.005
5 6.787 1.846 -0.031 1.601 1.912 1.724 -0.061 -0.142 -0.089
0.006 0.006 0.004 0.006 0.007
6 6.760 1.804 -0.019 1.755 1.770 1.698 -0.099 -0.090 -0.084
0.008 0.006 0.004 0.003 0.005
7 6.779 1.896 -0.057 1.730 1.765 1.731 -0.106 -0.108 -0.107
0.007 0.007 0.006 0.006 0.009
8 6.793 1.865 -0.039 1.680 1.884 1.678 -0.090 -0.143 -0.072
0.007 0.006 0.005 0.006 0.005
9 6.761 1.786 -0.010 1.716 1.842 1.681 -0.088 -0.103 -0.088
0.004 0.004 0.003 0.006 0.009
10 6.796 1.841 -0.030 1.684 1.906 1.670 -0.086 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.795 1.843 -0.031 1.636 1.930 1.699 -0.072 -0.149 -0.088
0.005 0.006 0.003 0.006 0.007
12 6.803 1.771 -0.007 1.755 1.797 1.712 -0.094 -0.077 -0.076
0.007 0.006 0.004 0.003 0.004
25 6.796 1.885 -0.054 1.728 1.778 1.737 -0.107 -0.111 -0.096
0.009 0.006 0.008 0.006 0.006
26 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.005 0.008 0.007
27 6.800 1.886 -0.055 1.729 1.777 1.741 -0.107 -0.111 -0.096
0.009 0.007 0.008 0.007 0.006
28 6.809 1.859 -0.043 1.721 1.773 1.772 -0.092 -0.110 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.042 1.760 1.770 1.743 -0.104 -0.109 -0.094
0.007 0.008 0.006 0.008 0.006
30 6.804 1.855 -0.040 1.721 1.779 1.762 -0.093 -0.110 -0.103
0.006 0.007 0.005 0.008 0.007
31 6.797 1.861 -0.041 1.731 1.777 1.736 -0.095 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.765 1.826 -0.027 1.784 1.704 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
33 6.798 1.861 -0.041 1.731 1.779 1.735 -0.095 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.764 1.826 -0.027 1.784 1.703 1.743 -0.103 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.783 1.863 -0.040 1.723 1.765 1.731 -0.093 -0.107 -0.091
0.006 0.007 0.006 0.007 0.006
36 6.818 1.887 -0.060 1.793 1.791 1.713 -0.123 -0.112 -0.108
0.007 0.007 0.008 0.006 0.009
49 6.846 1.859 -0.049 1.785 1.750 1.785 -0.111 -0.098 -0.112
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.764 1.759 1.765 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.773 1.741 1.774 -0.105 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
53 6.822 1.855 -0.043 1.772 1.742 1.773 -0.105 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.759 1.762 1.757 -0.103 -0.106 -0.101
0.006 0.007 0.005 0.007 0.006
55 6.803 1.856 -0.040 1.745 1.755 1.760 -0.098 -0.108 -0.100
0.006 0.007 0.006 0.007 0.007
56 6.829 1.857 -0.044 1.780 1.746 1.772 -0.108 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.801 1.856 -0.040 1.744 1.754 1.760 -0.098 -0.107 -0.100
0.006 0.007 0.006 0.007 0.007
58 6.829 1.857 -0.044 1.780 1.745 1.773 -0.108 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.855 -0.041 1.750 1.764 1.762 -0.100 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
60 6.811 1.856 -0.042 1.774 1.735 1.762 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.007 0.007
73 6.832 1.855 -0.044 1.770 1.766 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.761 1.769 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.770 1.767 1.768 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.775 1.760 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 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.764 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 -0.041 1.769 1.745 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 1.764 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 -0.041 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.764 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
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 1.787 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 1.771 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 1.787 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 1.771 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 1.729 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 1.729 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 11.215 0.443 0.226 1.973 1.980 1.970 1.991 1.962 0.011
0.006 0.005 0.002 0.008 0.238 0.202 0.199
14 11.179 0.338 0.246 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.206 0.235 0.251
15 11.216 0.443 0.225 1.973 1.980 1.970 1.992 1.961 0.011
0.006 0.005 0.002 0.007 0.239 0.202 0.199
16 11.179 0.339 0.245 1.968 1.981 1.974 1.977 1.972 0.007
0.003 0.008 0.006 0.007 0.205 0.235 0.250
17 11.155 0.346 0.234 1.974 1.978 1.974 1.983 1.965 0.009
0.006 0.008 0.004 0.008 0.230 0.226 0.209
18 11.162 0.326 0.258 1.963 1.982 1.972 1.977 1.970 0.008
0.003 0.008 0.007 0.008 0.197 0.232 0.249
19 11.185 0.359 0.224 1.974 1.982 1.974 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.234 0.230 0.228
20 11.132 0.026 0.448 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.242 0.247
21 11.186 0.363 0.222 1.973 1.982 1.973 1.982 1.971 0.007
0.004 0.007 0.004 0.007 0.233 0.229 0.228
22 11.132 0.024 0.449 1.977 1.978 1.981 1.977 1.977 0.005
0.006 0.004 0.006 0.005 0.253 0.243 0.247
23 11.177 0.368 0.217 1.973 1.981 1.973 1.983 1.971 0.007
0.005 0.007 0.004 0.008 0.229 0.225 0.225
24 11.125 0.437 0.195 1.979 1.987 1.977 1.978 1.973 0.009
0.003 0.002 0.006 0.010 0.206 0.140 0.225
37 11.212 0.286 0.304 1.982 1.979 1.968 1.976 1.973 0.002
0.003 0.005 0.006 0.005 0.230 0.248 0.243
38 11.200 0.380 0.214 1.976 1.978 1.976 1.980 1.977 0.005
0.005 0.007 0.004 0.005 0.236 0.227 0.228
39 11.200 0.360 0.236 1.975 1.978 1.972 1.977 1.979 0.004
0.006 0.007 0.006 0.005 0.220 0.229 0.244
40 11.203 0.390 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
41 11.199 0.362 0.235 1.975 1.978 1.973 1.977 1.979 0.004
0.006 0.008 0.006 0.005 0.219 0.229 0.244
42 11.203 0.391 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.227
43 11.226 0.407 0.209 1.974 1.980 1.977 1.978 1.977 0.005
0.005 0.008 0.006 0.006 0.216 0.229 0.249
44 11.195 0.357 0.241 1.979 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.234 0.212
45 11.200 0.389 0.208 1.976 1.979 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.223 0.238
46 11.201 0.399 0.212 1.980 1.977 1.970 1.975 1.974 0.006
0.007 0.010 0.008 0.006 0.238 0.224 0.214
47 11.224 0.407 0.209 1.974 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.006 0.006 0.215 0.229 0.249
48 11.196 0.355 0.242 1.979 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.240 0.234 0.213
61 11.179 0.341 0.231 1.976 1.980 1.974 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.231 0.232
62 11.149 0.313 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.225 0.225 0.230
63 11.172 0.336 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
64 11.174 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
65 11.173 0.337 0.232 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.232
66 11.174 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.234 0.232
67 11.172 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.223
68 11.176 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.229 0.234
69 11.177 0.338 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.226 0.231 0.233
71 11.175 0.337 0.235 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.234 0.233 0.224
72 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.231 0.233
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 0.230 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 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 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 0.230 0.233 0.232
90 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 0.230
91 11.184 0.372 0.212 1.978 1.978 1.975 1.978 1.978 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 0.228 0.227
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.226 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 0.227
95 11.183 0.372 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 0.228 0.227
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 0.197 1.975 1.979 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 0.222
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 1.097 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 = 1128.000
* Maximum dynamic memory allocated = 499 MB
outcoor: Relaxed atomic coordinates (fractional):
0.49219803 0.44073045 0.37552724 2 1 O
0.48638434 0.91699746 0.37790668 2 2 O
0.98482585 0.15757406 0.38197758 2 3 O
0.99526216 0.65375184 0.37539507 2 4 O
0.65462842 0.15844734 0.38265109 2 5 O
0.64020709 0.65369503 0.37526256 2 6 O
0.81759861 0.43592124 0.37842722 2 7 O
0.81765517 0.89939061 0.38168715 2 8 O
0.14317028 0.44068199 0.37570796 2 9 O
0.14965887 0.91713500 0.37796031 2 10 O
0.32079427 0.18238381 0.37841661 2 11 O
0.31777962 0.66196466 0.37731204 2 12 O
0.64102288 0.32013142 0.37839564 3 13 Zn
0.65039711 0.83846728 0.36669434 3 14 Zn
0.99397042 0.31974525 0.37834902 3 15 Zn
0.98542260 0.83879211 0.36681742 3 16 Zn
0.31751261 0.34447496 0.36717508 3 17 Zn
0.31787942 0.84677426 0.36746729 3 18 Zn
0.48261912 0.08715517 0.36965124 3 19 Zn
0.68128756 0.50319959 0.34695065 3 20 Zn
0.15998908 0.08714036 0.36969988 3 21 Zn
-0.04644602 0.50374434 0.34706134 3 22 Zn
0.81862419 0.06985804 0.37197876 3 23 Zn
0.81759750 0.60809675 0.39115032 3 24 Zn
0.64688814 0.34715083 0.32568003 2 25 O
0.65398443 0.83820610 0.32335427 2 26 O
0.98540624 0.34671457 0.32600757 2 27 O
0.98143531 0.83833067 0.32343869 2 28 O
0.31539083 0.34038120 0.32385710 2 29 O
0.31769791 0.83277278 0.32349636 2 30 O
0.48434824 0.09010232 0.32391988 2 31 O
0.48813311 0.58979010 0.32787728 2 32 O
0.15179611 0.08998550 0.32392079 2 33 O
0.14665952 0.58973135 0.32793042 2 34 O
0.81745342 0.09370528 0.32536427 2 35 O
0.81752596 0.57620126 0.31934728 2 36 O
0.81701306 0.39198651 0.30585628 3 37 Zn
0.81775466 0.92995702 0.30962869 3 38 Zn
0.15360921 0.41991154 0.30895100 3 39 Zn
0.15152717 0.92257135 0.31066071 3 40 Zn
0.47580743 0.42016758 0.30901585 3 41 Zn
0.48383753 0.92258910 0.31069596 3 42 Zn
0.65022143 0.17047677 0.31066480 3 43 Zn
0.65098911 0.68123077 0.30721032 3 44 Zn
0.31785515 0.17057636 0.30944094 3 45 Zn
0.31761404 0.67205165 0.30885827 3 46 Zn
0.98539242 0.17034456 0.31099773 3 47 Zn
0.98434978 0.68133300 0.30732233 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
0.16307982 0.59423140 0.36787709 1 133 Al
0.47221683 0.59453750 0.36778827 1 134 Al
coxmol: Writing XMOL coordinates into file pos-7.xyz
coceri: Writing CERIUS coordinates into file pos-7.xtl
Writing WFSX for COOP/COHP in pos-7.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 5
Number of Spins = 1
Number of basis orbs = 1814
******
k-point = 1 -0.113669 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1814
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 2 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1814
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 3 -0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1814
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 4 0.000000 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1814
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 5 0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1814
Use readwfsx utility to print wavefunction coefficients from WFSX file
siesta: Eigenvalues (eV):
ik is eps
1 1 -23.67 -23.65 -23.62 -23.61 -23.60 -23.50 -23.49 -23.42 -23.12 -23.02
-22.88 -22.81 -22.78 -22.70 -22.65 -22.60 -22.54 -22.47 -22.45 -22.39
-22.37 -22.37 -22.35 -22.32 -22.26 -22.25 -22.15 -22.11 -22.08 -22.07
-22.04 -22.02 -22.01 -21.97 -21.94 -21.94 -21.92 -21.91 -21.89 -21.87
-21.86 -21.85 -21.85 -21.83 -21.82 -21.79 -21.77 -21.76 -21.75 -21.73
-21.73 -21.71 -21.71 -21.70 -21.69 -21.69 -21.67 -21.59 -21.47 -21.37
-21.05 -20.92 -20.77 -20.68 -20.54 -20.52 -12.63 -12.44 -12.40 -12.36
-12.28 -12.22 -12.19 -12.18 -12.12 -12.11 -12.06 -12.02 -11.99 -11.96
-11.95 -11.89 -11.88 -11.82 -11.81 -11.75 -11.73 -11.67 -11.63 -11.52
-11.42 -11.39 -11.38 -11.33 -11.29 -11.27 -11.25 -11.25 -11.25 -11.22
-11.21 -11.18 -11.16 -11.15 -11.13 -11.11 -11.11 -11.09 -11.07 -11.06
-11.06 -11.05 -11.01 -10.99 -10.99 -10.97 -10.96 -10.95 -10.94 -10.94
-10.93 -10.91 -10.91 -10.90 -10.90 -10.90 -10.88 -10.87 -10.87 -10.86
-10.84 -10.84 -10.84 -10.83 -10.82 -10.82 -10.81 -10.80 -10.80 -10.79
-10.78 -10.77 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73 -10.73
-10.72 -10.71 -10.71 -10.70 -10.70 -10.70 -10.69 -10.68 -10.67 -10.67
-10.66 -10.65 -10.65 -10.65 -10.64 -10.63 -10.63 -10.62 -10.61 -10.61
-10.61 -10.60 -10.60 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56 -10.56
-10.55 -10.55 -10.54 -10.54 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50
-10.50 -10.49 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.44 -10.43
-10.43 -10.42 -10.42 -10.41 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37
-10.37 -10.36 -10.36 -10.35 -10.33 -10.32 -10.32 -10.32 -10.31 -10.30
-10.29 -10.29 -10.27 -10.26 -10.25 -10.25 -10.24 -10.23 -10.22 -10.22
-10.20 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.15
-10.15 -10.15 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.09 -10.09
-10.07 -10.06 -10.05 -10.05 -10.04 -10.03 -10.02 -10.01 -10.00 -10.00
-9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.96 -9.95
-9.95 -9.94 -9.94 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91 -9.90
-9.90 -9.89 -9.89 -9.88 -9.88 -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 -9.81 -9.81
-9.80 -9.79 -9.79 -9.79 -9.78 -9.78 -9.77 -9.76 -9.76 -9.76
-9.75 -9.75 -9.74 -9.73 -9.72 -9.72 -9.71 -9.70 -9.69 -9.69
-9.68 -9.67 -9.66 -9.66 -9.66 -9.65 -9.65 -9.63 -9.63 -9.62
-9.62 -9.61 -9.60 -9.60 -9.59 -9.59 -9.58 -9.58 -9.57 -9.56
-9.56 -9.54 -9.54 -9.53 -9.52 -9.51 -9.51 -9.50 -9.49 -9.48
-9.47 -9.47 -9.47 -9.46 -9.45 -9.43 -9.42 -9.42 -9.41 -9.40
-9.39 -9.35 -9.34 -9.32 -9.30 -9.29 -9.27 -9.26 -9.23 -9.21
-9.16 -9.14 -9.13 -9.09 -9.06 -9.04 -9.03 -9.00 -8.97 -8.97
-8.96 -8.92 -8.91 -8.89 -8.88 -8.86 -8.84 -8.83 -8.81 -8.79
-8.78 -8.77 -8.77 -8.76 -8.74 -8.70 -8.69 -8.67 -8.65 -8.62
-8.59 -8.57 -8.53 -8.52 -8.50 -8.45 -8.42 -8.39 -8.35 -8.34
-8.33 -8.28 -8.27 -8.24 -8.22 -8.21 -8.12 -8.08 -8.07 -8.06
-8.01 -8.01 -7.97 -7.93 -7.87 -7.86 -7.84 -7.83 -7.81 -7.80
-7.78 -7.76 -7.76 -7.75 -7.71 -7.66 -7.64 -7.63 -7.60 -7.56
-7.52 -7.49 -7.48 -7.45 -7.43 -7.42 -7.40 -7.38 -7.37 -7.34
-7.32 -7.31 -7.26 -7.24 -7.23 -7.22 -7.21 -7.17 -7.15 -7.12
-7.10 -7.06 -7.04 -7.01 -6.99 -6.99 -6.97 -6.96 -6.93 -6.93
-6.89 -6.87 -6.87 -6.83 -6.79 -6.77 -6.76 -6.73 -6.72 -6.71
-6.67 -6.66 -6.64 -6.63 -6.61 -6.60 -6.58 -6.58 -6.55 -6.55
-6.52 -6.50 -6.48 -6.47 -6.46 -6.42 -6.40 -6.40 -6.38 -6.37
-6.33 -6.32 -6.29 -6.28 -6.26 -6.24 -6.21 -6.21 -6.19 -6.18
-6.16 -6.15 -6.12 -6.05 -6.05 -6.02 -5.99 -5.98 -5.98 -5.97
-5.95 -5.92 -5.91 -5.89 -5.86 -5.85 -5.84 -5.83 -5.81 -5.78
-5.78 -5.77 -5.77 -5.75 -5.73 -5.72 -5.70 -5.68 -5.67 -5.63
-5.62 -5.60 -5.58 -5.55 -5.52 -5.48 -5.42 -5.39 -5.37 -5.34
-5.33 -5.32 -5.30 -5.29 -5.20 -5.10 -4.98 -4.95 -4.91 -4.82
-4.75 -4.62 -4.55 -4.53 -3.33 -2.82 -2.38 -2.23 -1.71 -1.58
-1.47 -1.32 -1.04 -0.98 -0.91 -0.84 -0.69 -0.61 -0.48 -0.34
-0.28 -0.19 -0.13 -0.09 -0.05 0.13 0.26 0.31 0.40 0.40
0.50 0.55 0.67 0.71 0.76 0.80 0.83 0.92 0.98 1.04
1.11 1.16 1.22 1.29 1.36 1.39 1.42 1.46 1.56 1.60
1.62 1.64 1.68 1.75 1.78 1.84 1.88 1.93 2.01 2.04
2.07 2.13 2.16 2.20 2.25 2.28 2.39 2.45 2.48 2.55
2.61 2.63 2.68 2.78 2.82 2.89 3.00 3.01 3.07 3.14
3.18 3.21 3.24 3.25 3.33 3.35 3.38 3.44 3.47 3.52
3.59 3.62 3.66 3.69 3.71 3.73 3.79 3.82 3.91 3.94
3.97 4.02 4.07 4.11 4.15 4.19 4.21 4.29 4.31 4.37
4.43 4.45 4.48 4.57 4.66 4.73 4.79 4.81 4.84 4.90
4.92 4.94 5.05 5.08 5.18 5.23 5.27 5.29 5.32 5.37
5.38 5.40 5.47 5.54 5.55 5.59 5.67 5.69 5.70 5.78
5.81 5.89 5.92 5.94 6.01 6.11 6.12 6.18 6.20 6.21
6.25 6.32 6.34 6.39 6.44 6.47 6.50 6.55 6.59 6.61
6.66 6.68 6.80 6.87 6.92 6.95 7.03 7.05 7.14 7.16
7.22 7.24 7.31 7.38 7.39 7.51 7.53 7.67 7.70 7.73
7.78 7.86 7.89 7.94 7.95 8.02 8.10 8.15 8.24 8.27
8.36 8.38 8.41 8.47 8.50 8.51 8.57 8.64 8.65 8.67
8.71 8.72 8.80 8.87 8.88 8.89 8.92 8.96 8.99 9.00
9.08 9.10 9.14 9.16 9.18 9.27 9.33 9.34 9.35 9.44
9.49 9.51 9.52 9.53 9.58 9.60 9.62 9.63 9.67 9.70
9.73 9.76 9.79 9.82 9.88 9.90 9.99 10.07 10.10 10.13
10.17 10.22 10.26 10.30 10.32 10.37 10.45 10.47 10.54 10.57
10.61 10.63 10.68 10.81 10.83 10.92 11.06 11.17 11.21 11.27
11.32 11.64 11.69 11.72 11.82 11.82 12.08 12.09 12.27 12.34
12.51 12.53 12.56 12.91 12.94 13.26 14.45 15.00 15.22 15.45
15.61 15.75 15.86 16.13 16.28 16.30 16.34 16.66 16.71 16.81
16.96 17.32 17.40 17.62 17.71 17.96 18.03 18.08 18.19 18.53
18.87 19.11 19.21 19.49 19.55 19.72 19.87 19.99 20.12 20.44
20.57 20.61 20.77 20.93 20.99 21.03 21.14 21.21 21.48 21.55
21.63 21.77 21.94 22.05 22.15 22.26 22.68 22.83 23.17 23.30
23.45 23.57 23.81 24.10 24.16 24.26 24.43 24.78 24.91 25.03
25.11 25.18 25.40 25.58 25.88 25.95 26.18 26.32 26.46 26.52
26.73 26.91 27.22 27.27 27.38 27.67 27.80 27.89 28.00 28.13
28.15 28.34 28.40 28.49 28.54 28.60 28.63 28.66 28.75 28.81
28.99 29.05 29.06 29.12 29.23 29.31 29.32 29.41 29.45 29.52
29.64 29.66 29.72 29.77 29.85 29.91 29.96 30.00 30.04 30.05
30.11 30.13 30.14 30.21 30.26 30.32 30.34 30.39 30.48 30.49
30.53 30.56 30.58 30.65 30.66 30.67 30.75 30.80 30.86 30.91
30.93 30.94 30.97 30.99 31.01 31.06 31.07 31.13 31.14 31.18
31.22 31.26 31.38 31.39 31.44 31.46 31.49 31.56 31.58 31.61
31.65 31.69 31.74 31.75 31.82 31.84 31.86 31.89 31.93 31.96
31.96 31.99 32.04 32.09 32.11 32.13 32.17 32.17 32.19 32.22
32.24 32.29 32.32 32.35 32.41 32.42 32.44 32.50 32.52 32.53
32.57 32.62 32.63 32.65 32.69 32.70 32.74 32.77 32.81 32.85
32.88 32.93 32.94 32.99 33.01 33.03 33.05 33.08 33.13 33.15
33.17 33.19 33.22 33.24 33.26 33.27 33.32 33.32 33.35 33.36
33.40 33.41 33.44 33.47 33.51 33.56 33.58 33.58 33.63 33.65
33.68 33.71 33.73 33.74 33.77 33.78 33.82 33.86 33.88 33.93
33.96 33.97 34.01 34.04 34.04 34.11 34.16 34.19 34.24 34.27
34.28 34.32 34.34 34.36 34.39 34.42 34.46 34.47 34.54 34.56
34.59 34.63 34.65 34.68 34.70 34.72 34.77 34.80 34.81 34.84
34.87 34.87 34.89 34.93 34.94 34.97 35.00 35.04 35.06 35.10
35.12 35.14 35.15 35.18 35.19 35.28 35.29 35.32 35.34 35.36
35.38 35.44 35.47 35.50 35.51 35.59 35.61 35.63 35.70 35.71
35.73 35.75 35.77 35.80 35.87 35.89 35.93 35.96 35.99 36.03
36.07 36.09 36.15 36.17 36.21 36.22 36.33 36.35 36.37 36.38
36.41 36.46 36.48 36.52 36.60 36.65 36.68 36.79 36.89 37.02
37.11 37.14 37.19 37.45 37.48 37.56 37.62 37.72 37.80 37.85
38.03 38.14 38.16 38.18 38.23 38.29 38.35 38.61 38.69 38.72
38.75 38.76 38.91 38.98 39.01 39.10 39.24 39.40 39.50 39.63
39.72 39.81 39.84 39.88 39.92 40.01 40.10 40.21 40.25 40.41
40.50 40.53 40.74 40.88 41.07 41.17 41.24 41.31 41.36 41.43
41.59 41.76 41.88 42.02 42.16 42.34 42.42 42.55 42.59 42.83
42.90 42.96 43.08 43.16 43.19 43.44 43.51 43.56 43.70 43.77
44.06 44.09 44.18 44.28 44.33 44.44 44.51 44.60 44.66 44.80
44.85 44.95 45.08 45.21 45.37 45.41 45.56 45.59 45.78 45.80
45.84 45.94 46.01 46.07 46.13 46.22 46.25 46.28 46.44 46.53
46.58 46.63 46.71 46.73 46.79 46.86 46.91 47.00 47.04 47.09
47.18 47.22 47.27 47.40 47.46 47.53 47.57 47.63 47.72 47.76
47.80 47.85 47.90 48.02 48.09 48.14 48.19 48.23 48.25 48.35
48.41 48.44 48.46 48.49 48.58 48.62 48.67 48.74 48.80 48.83
48.88 48.93 49.02 49.03 49.09 49.17 49.24 49.28 49.32 49.43
49.50 49.59 49.61 49.63 49.68 49.72 49.76 49.82 49.85 49.91
49.93 50.02 50.12 50.13 50.16 50.19 50.27 50.33 50.34 50.42
50.46 50.50 50.51 50.56 50.63 50.64 50.71 50.74 50.78 50.81
50.86 50.89 50.96 51.02 51.08 51.10 51.15 51.21 51.26 51.30
51.35 51.41 51.50 51.54 51.58 51.64 51.69 51.73 51.81 51.89
51.92 51.97 52.02 52.09 52.15 52.22 52.31 52.38 52.40 52.44
52.51 52.56 52.65 52.65 52.74 52.76 52.87 52.91 52.95 53.01
53.04 53.10 53.12 53.20 53.28 53.41 53.43 53.49 53.58 53.61
53.67 53.73 53.80 53.83 53.91 53.94 53.97 54.05 54.10 54.15
54.18 54.21 54.27 54.32 54.40 54.42 54.46 54.57 54.60 54.64
54.69 54.73 54.80 54.91 54.96 55.00 55.06 55.16 55.22 55.33
55.46 55.62 55.65 55.72 55.99 56.04 56.15 56.17 56.35 56.42
56.51 56.66 56.75 57.01 57.19 57.31 57.42 57.57 57.82 58.03
58.11 58.23 58.28 58.40 58.40 58.48 58.67 58.73 58.75 58.89
59.01 59.14 59.27 59.31 59.45 59.48 59.52 59.70 59.83 59.86
60.07 60.16 60.50 60.83 60.83 60.95 60.97 61.06 61.36 61.45
61.79 61.86 62.24 62.38 62.48 62.52 62.76 62.85 63.01 63.31
63.43 63.67 63.98 64.08 64.53 64.77 64.94 65.30 65.40 65.66
66.03 66.26 66.39 66.69 66.77 66.90 67.51 67.57 67.73 67.93
68.04 68.74 68.94 69.49 70.24 71.54 71.68 74.97 82.59 83.31
83.45 83.46 84.04 84.48 98.05 98.67 98.97 99.12 99.38 99.92
100.63 100.72 100.87 101.10 101.14 101.37 101.55 101.69 101.86 101.93
102.01 102.13 102.18 102.39 102.60 102.67 102.80 102.94 103.13 103.25
103.52 103.83 103.94 104.13 104.17 104.28 104.42 104.46 104.48 104.68
104.77 104.87 104.90 105.14 105.20 105.26 105.38 105.48 105.56 105.63
105.76 105.84 105.89 105.96 106.04 106.09 106.12 106.24 106.29 106.36
106.42 106.66 106.76 106.81 106.89 106.94 107.04 107.12 107.18 107.28
107.40 107.47 107.50 107.60 107.84 107.91 108.05 108.13 108.18 108.21
108.23 108.36 108.44 108.58 108.70 108.79 108.89 108.96 109.02 109.11
109.12 109.28 109.34 109.45 109.65 109.71 109.82 109.84 110.00 110.07
110.10 110.19 110.22 110.32 110.35 110.44 110.45 110.63 110.71 110.78
110.79 110.91 110.98 111.10 111.21 111.27 111.37 111.41 111.48 111.53
111.69 111.82 111.95 112.05 112.09 112.23 112.25 112.54 112.70 112.74
112.83 113.10 113.43 113.49 113.58 114.98 115.02 115.05 115.29 115.43
115.71 115.91 116.00 116.04 116.21 116.36 116.63 116.86 117.02 117.34
117.70 117.86 118.03 118.11 118.35 118.69 118.77 118.89 118.98 119.07
119.24 119.28 119.33 119.38 119.47 119.60 119.71 119.85 119.90 119.99
120.07 120.12 120.29 120.34 120.40 120.51 120.76 120.79 120.89 120.99
121.12 121.15 121.45 121.52 121.66 121.71 121.80 121.92 121.94 122.01
122.16 122.32 122.50 122.64 122.73 122.78 122.80 122.88 122.93 123.16
123.22 123.38 123.46 123.48 123.54 123.57 123.75 123.90 124.02 124.04
124.25 124.45 124.51 124.70 124.71 124.80 124.92 125.01 125.07 125.18
125.28 125.42 125.48 125.60 125.66 125.79 125.82 125.94 125.97 126.03
126.14 126.16 126.23 126.27 126.34 126.42 126.45 126.48 126.58 126.70
126.73 126.80 126.87 126.92 126.96 127.08 127.26 127.32 127.35 127.45
127.51 127.63 127.74 127.81 127.94 128.06 128.15 128.24 128.28 128.35
128.41 128.48 128.53 128.56 128.59 128.75 128.81 128.88 128.99 129.03
129.18 129.23 129.47 129.51 129.56 129.62 129.69 129.73 129.85 130.02
130.08 130.24 130.36 130.51 130.62 130.78 130.88 131.05 131.20 131.35
131.37 131.39 131.45 131.52 131.59 131.63 131.68 131.84 131.94 132.12
132.24 132.94 133.35 135.41
2 1 -23.69 -23.68 -23.66 -23.54 -23.54 -23.53 -23.53 -23.29 -23.23 -23.01
-22.90 -22.79 -22.78 -22.71 -22.65 -22.54 -22.52 -22.49 -22.47 -22.41
-22.39 -22.38 -22.36 -22.31 -22.28 -22.14 -22.14 -22.13 -22.10 -22.08
-22.04 -22.02 -22.02 -21.96 -21.96 -21.95 -21.93 -21.89 -21.87 -21.87
-21.84 -21.84 -21.83 -21.82 -21.81 -21.80 -21.79 -21.77 -21.77 -21.76
-21.73 -21.72 -21.72 -21.69 -21.69 -21.69 -21.67 -21.60 -21.44 -21.39
-21.06 -20.91 -20.78 -20.66 -20.56 -20.51 -12.63 -12.45 -12.41 -12.36
-12.27 -12.22 -12.21 -12.19 -12.11 -12.06 -12.03 -12.03 -12.02 -12.01
-11.92 -11.92 -11.87 -11.83 -11.81 -11.75 -11.72 -11.65 -11.63 -11.54
-11.44 -11.39 -11.37 -11.33 -11.30 -11.27 -11.26 -11.25 -11.23 -11.22
-11.20 -11.19 -11.17 -11.15 -11.15 -11.12 -11.12 -11.11 -11.08 -11.07
-11.05 -11.03 -11.02 -11.01 -11.00 -10.97 -10.97 -10.95 -10.94 -10.93
-10.93 -10.93 -10.90 -10.90 -10.89 -10.88 -10.88 -10.87 -10.86 -10.86
-10.85 -10.84 -10.83 -10.83 -10.83 -10.82 -10.80 -10.80 -10.80 -10.79
-10.78 -10.76 -10.76 -10.75 -10.75 -10.74 -10.74 -10.73 -10.72 -10.72
-10.72 -10.71 -10.71 -10.70 -10.70 -10.69 -10.68 -10.68 -10.68 -10.67
-10.66 -10.66 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61 -10.61
-10.60 -10.60 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56 -10.56 -10.55
-10.55 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51 -10.51 -10.50 -10.49
-10.48 -10.47 -10.47 -10.47 -10.46 -10.46 -10.44 -10.44 -10.43 -10.43
-10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38
-10.36 -10.36 -10.36 -10.36 -10.34 -10.34 -10.33 -10.32 -10.31 -10.30
-10.30 -10.29 -10.27 -10.25 -10.25 -10.25 -10.24 -10.24 -10.23 -10.23
-10.23 -10.21 -10.21 -10.19 -10.19 -10.18 -10.18 -10.17 -10.16 -10.15
-10.14 -10.14 -10.12 -10.12 -10.11 -10.10 -10.10 -10.09 -10.09 -10.08
-10.08 -10.07 -10.05 -10.04 -10.04 -10.03 -10.02 -10.01 -10.00 -10.00
-10.00 -9.99 -9.99 -9.98 -9.97 -9.96 -9.96 -9.96 -9.95 -9.95
-9.95 -9.95 -9.94 -9.93 -9.92 -9.91 -9.91 -9.90 -9.90 -9.89
-9.89 -9.88 -9.88 -9.88 -9.88 -9.88 -9.87 -9.87 -9.87 -9.86
-9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83 -9.82 -9.82 -9.81
-9.80 -9.80 -9.80 -9.79 -9.79 -9.78 -9.78 -9.76 -9.75 -9.75
-9.74 -9.74 -9.74 -9.73 -9.72 -9.71 -9.70 -9.69 -9.69 -9.68
-9.68 -9.67 -9.67 -9.66 -9.66 -9.65 -9.64 -9.63 -9.63 -9.62
-9.61 -9.60 -9.60 -9.60 -9.59 -9.59 -9.59 -9.59 -9.58 -9.57
-9.57 -9.56 -9.55 -9.53 -9.53 -9.52 -9.52 -9.51 -9.51 -9.48
-9.48 -9.47 -9.46 -9.45 -9.44 -9.43 -9.41 -9.41 -9.40 -9.39
-9.38 -9.35 -9.32 -9.29 -9.26 -9.24 -9.23 -9.22 -9.21 -9.20
-9.15 -9.14 -9.11 -9.10 -9.04 -9.04 -9.03 -9.00 -8.95 -8.95
-8.93 -8.92 -8.89 -8.89 -8.86 -8.84 -8.83 -8.82 -8.81 -8.81
-8.79 -8.78 -8.78 -8.76 -8.72 -8.68 -8.66 -8.66 -8.65 -8.62
-8.59 -8.58 -8.54 -8.52 -8.52 -8.50 -8.49 -8.45 -8.43 -8.39
-8.36 -8.34 -8.31 -8.30 -8.30 -8.21 -8.20 -8.17 -8.13 -8.04
-8.02 -8.00 -7.99 -7.99 -7.89 -7.88 -7.85 -7.84 -7.82 -7.79
-7.78 -7.75 -7.74 -7.74 -7.71 -7.68 -7.63 -7.62 -7.61 -7.54
-7.53 -7.50 -7.48 -7.48 -7.46 -7.42 -7.40 -7.37 -7.35 -7.34
-7.33 -7.33 -7.28 -7.28 -7.22 -7.19 -7.18 -7.16 -7.14 -7.14
-7.09 -7.08 -7.03 -7.01 -7.01 -6.96 -6.95 -6.93 -6.92 -6.90
-6.90 -6.89 -6.88 -6.83 -6.82 -6.81 -6.80 -6.78 -6.76 -6.75
-6.71 -6.69 -6.67 -6.66 -6.62 -6.60 -6.59 -6.56 -6.55 -6.53
-6.53 -6.51 -6.50 -6.50 -6.49 -6.48 -6.45 -6.42 -6.40 -6.38
-6.37 -6.28 -6.27 -6.26 -6.25 -6.24 -6.22 -6.21 -6.18 -6.17
-6.15 -6.12 -6.10 -6.08 -6.06 -6.05 -6.04 -6.02 -5.99 -5.98
-5.95 -5.94 -5.92 -5.92 -5.86 -5.84 -5.80 -5.79 -5.79 -5.76
-5.74 -5.74 -5.70 -5.68 -5.68 -5.66 -5.64 -5.63 -5.57 -5.57
-5.56 -5.55 -5.55 -5.51 -5.51 -5.49 -5.45 -5.42 -5.38 -5.34
-5.29 -5.17 -5.14 -5.04 -5.00 -5.00 -4.97 -4.96 -4.89 -4.82
-4.68 -4.58 -4.55 -4.34 -3.83 -3.12 -2.45 -1.81 -1.73 -1.58
-1.26 -1.24 -1.21 -1.10 -0.85 -0.72 -0.71 -0.50 -0.42 -0.41
-0.32 -0.18 -0.16 -0.09 0.06 0.06 0.13 0.14 0.22 0.27
0.39 0.46 0.47 0.53 0.57 0.60 0.79 0.84 0.89 0.93
0.94 0.98 1.10 1.16 1.17 1.27 1.38 1.47 1.52 1.55
1.58 1.73 1.84 1.87 1.89 1.90 1.96 1.98 2.10 2.14
2.27 2.39 2.45 2.48 2.54 2.59 2.68 2.74 2.74 2.77
2.79 2.82 2.84 2.87 2.90 2.91 3.01 3.08 3.10 3.12
3.19 3.21 3.27 3.33 3.38 3.45 3.47 3.48 3.60 3.60
3.62 3.66 3.73 3.74 3.77 3.79 3.82 3.83 3.84 3.91
3.94 3.97 4.02 4.05 4.09 4.10 4.14 4.21 4.24 4.25
4.29 4.34 4.39 4.44 4.46 4.51 4.53 4.54 4.71 4.74
4.75 4.83 4.89 4.90 4.97 4.98 5.10 5.10 5.12 5.14
5.20 5.26 5.30 5.32 5.43 5.47 5.52 5.60 5.67 5.70
5.81 5.84 5.85 5.88 5.88 5.93 6.00 6.05 6.06 6.09
6.14 6.17 6.20 6.38 6.41 6.49 6.51 6.66 6.68 6.69
6.71 6.74 6.75 6.87 6.89 6.94 6.98 7.02 7.19 7.26
7.28 7.39 7.41 7.48 7.50 7.54 7.56 7.64 7.68 7.81
7.83 7.84 7.92 8.04 8.15 8.18 8.25 8.26 8.31 8.36
8.37 8.47 8.50 8.51 8.57 8.70 8.71 8.73 8.76 8.90
8.93 8.95 9.00 9.05 9.08 9.09 9.09 9.12 9.14 9.15
9.23 9.23 9.25 9.28 9.31 9.35 9.35 9.36 9.43 9.45
9.46 9.52 9.56 9.57 9.66 9.71 9.75 9.82 9.82 9.84
9.88 9.89 9.91 9.92 9.98 10.00 10.08 10.11 10.11 10.13
10.21 10.23 10.25 10.29 10.31 10.34 10.39 10.47 10.55 10.69
10.71 10.74 10.77 10.78 10.91 11.05 11.05 11.07 11.08 11.09
11.10 11.14 11.43 11.71 11.74 11.89 12.01 12.20 12.21 12.55
12.67 12.67 12.68 12.68 12.72 13.60 13.89 14.94 15.26 15.47
15.48 15.60 15.86 15.90 15.90 16.60 16.67 16.71 16.77 16.86
16.88 17.00 17.08 17.42 17.64 17.80 17.91 18.08 18.08 18.59
18.77 18.94 19.05 19.12 19.31 19.34 19.45 19.65 19.71 19.90
20.17 20.19 20.38 20.71 20.77 21.01 21.08 21.21 21.35 21.41
21.49 21.94 22.01 22.06 22.16 22.21 22.36 22.59 22.67 22.71
22.87 22.99 23.16 23.38 23.41 23.72 23.83 24.03 24.24 24.51
24.52 24.75 25.30 25.38 25.75 25.93 26.03 26.22 26.53 26.62
26.70 26.99 27.28 27.53 27.61 27.63 27.73 27.94 27.95 28.15
28.22 28.39 28.47 28.55 28.71 28.80 28.85 28.86 28.95 28.99
28.99 29.03 29.17 29.20 29.21 29.26 29.30 29.35 29.41 29.56
29.60 29.69 29.80 29.81 29.83 29.94 29.95 30.09 30.09 30.16
30.17 30.23 30.32 30.35 30.38 30.41 30.44 30.50 30.53 30.60
30.61 30.63 30.64 30.69 30.71 30.76 30.80 30.84 30.89 30.94
30.97 31.01 31.02 31.05 31.10 31.11 31.21 31.22 31.24 31.33
31.35 31.39 31.44 31.52 31.56 31.56 31.59 31.60 31.68 31.73
31.76 31.79 31.84 31.89 31.93 31.94 31.97 31.98 32.00 32.06
32.07 32.10 32.15 32.20 32.20 32.22 32.24 32.26 32.26 32.29
32.38 32.40 32.41 32.45 32.49 32.51 32.52 32.54 32.56 32.60
32.63 32.66 32.69 32.70 32.73 32.74 32.78 32.79 32.84 32.89
32.91 32.94 32.99 32.99 33.03 33.04 33.11 33.11 33.17 33.21
33.24 33.27 33.28 33.30 33.32 33.34 33.40 33.44 33.45 33.49
33.51 33.51 33.58 33.59 33.62 33.64 33.66 33.67 33.71 33.72
33.75 33.77 33.80 33.80 33.84 33.86 33.87 33.93 33.97 33.98
34.00 34.02 34.07 34.08 34.13 34.14 34.19 34.22 34.26 34.27
34.28 34.31 34.34 34.40 34.43 34.46 34.47 34.49 34.52 34.53
34.58 34.60 34.60 34.64 34.66 34.69 34.70 34.73 34.74 34.77
34.79 34.81 34.85 34.86 34.89 34.90 34.92 34.95 34.96 35.00
35.01 35.02 35.05 35.06 35.07 35.19 35.22 35.25 35.28 35.29
35.32 35.34 35.38 35.41 35.42 35.47 35.52 35.56 35.56 35.64
35.65 35.69 35.70 35.72 35.74 35.75 35.79 35.80 35.83 35.86
35.89 35.91 36.00 36.01 36.05 36.07 36.12 36.17 36.20 36.21
36.26 36.38 36.51 36.52 36.61 36.65 36.68 36.78 36.89 36.95
37.14 37.16 37.23 37.30 37.33 37.41 37.48 37.84 37.85 37.99
38.06 38.09 38.17 38.31 38.50 38.51 38.59 38.59 38.76 38.85
38.88 38.96 38.99 39.12 39.21 39.24 39.31 39.36 39.42 39.65
39.67 39.83 39.91 39.91 40.11 40.18 40.21 40.22 40.54 40.60
40.66 40.70 40.75 40.93 41.04 41.15 41.17 41.34 41.44 41.47
41.62 41.68 41.68 41.87 42.20 42.24 42.33 42.47 42.54 42.60
42.78 42.94 43.00 43.24 43.27 43.42 43.55 43.64 43.73 43.92
43.99 44.04 44.34 44.39 44.41 44.46 44.49 44.52 44.83 44.96
45.04 45.10 45.15 45.24 45.43 45.54 45.63 45.68 45.79 45.80
45.90 46.04 46.07 46.12 46.15 46.22 46.43 46.46 46.48 46.52
46.60 46.69 46.71 46.76 46.83 46.84 46.88 46.99 47.04 47.19
47.22 47.26 47.37 47.41 47.48 47.63 47.71 47.74 47.76 47.82
47.84 47.90 47.95 48.13 48.16 48.20 48.22 48.24 48.26 48.29
48.43 48.45 48.51 48.53 48.66 48.68 48.76 48.85 48.88 48.94
48.97 49.04 49.16 49.18 49.22 49.25 49.32 49.40 49.43 49.46
49.54 49.58 49.65 49.66 49.72 49.75 49.80 49.83 49.92 49.95
50.03 50.17 50.19 50.29 50.30 50.34 50.36 50.43 50.44 50.51
50.56 50.62 50.65 50.67 50.68 50.70 50.77 50.77 50.84 50.89
50.91 51.00 51.07 51.11 51.20 51.27 51.29 51.31 51.36 51.43
51.48 51.53 51.59 51.61 51.65 51.67 51.76 51.79 51.90 51.92
51.93 52.02 52.10 52.18 52.20 52.26 52.28 52.31 52.32 52.39
52.45 52.49 52.50 52.65 52.67 52.69 52.74 52.81 52.87 52.92
52.98 52.99 53.01 53.05 53.16 53.21 53.27 53.41 53.48 53.53
53.54 53.60 53.70 53.73 53.81 53.83 53.90 53.94 54.03 54.10
54.14 54.28 54.32 54.34 54.35 54.38 54.40 54.47 54.50 54.50
54.56 54.58 54.66 54.72 54.75 54.79 54.83 54.91 55.06 55.11
55.30 55.39 55.51 55.61 55.70 55.84 55.95 55.96 56.10 56.22
56.46 56.66 57.06 57.11 57.21 57.40 57.76 57.79 57.80 57.84
57.87 58.08 58.23 58.23 58.32 58.40 58.41 58.58 58.65 58.68
59.01 59.37 59.38 59.61 59.76 60.02 60.12 60.29 60.33 60.46
60.46 60.73 60.85 60.89 60.90 61.04 61.11 61.33 61.50 61.87
61.91 62.01 62.16 62.18 62.20 62.34 62.49 62.77 63.22 63.35
63.62 63.77 64.10 64.28 64.64 65.01 65.24 65.34 65.38 65.66
66.39 66.43 66.58 66.62 66.74 66.99 67.09 67.15 67.78 67.90
68.31 69.01 69.17 69.31 70.08 70.84 71.61 75.34 82.71 82.71
83.57 84.01 84.02 84.28 98.28 99.23 99.65 99.68 99.77 99.83
100.01 100.02 100.63 100.74 101.20 101.23 101.59 101.64 101.77 101.86
102.04 102.19 102.29 102.36 102.57 102.60 102.68 102.89 103.01 103.22
103.23 103.36 103.52 103.61 103.64 103.80 104.44 104.51 104.52 104.61
104.67 104.75 104.82 104.85 104.90 105.11 105.25 105.40 105.48 105.51
105.54 105.70 105.76 105.92 106.05 106.08 106.09 106.18 106.23 106.32
106.40 106.49 106.53 106.73 106.77 106.88 107.04 107.09 107.35 107.37
107.50 107.56 107.61 107.72 107.76 107.76 107.85 107.87 107.96 108.00
108.10 108.16 108.29 108.45 108.55 108.58 108.70 108.77 108.93 109.07
109.07 109.13 109.14 109.32 109.37 109.49 109.64 109.66 109.73 109.86
109.99 110.06 110.11 110.17 110.25 110.39 110.43 110.49 110.62 110.73
110.85 110.88 111.17 111.21 111.34 111.40 111.54 111.57 111.64 111.66
111.75 111.81 111.84 112.07 112.26 112.28 112.40 112.54 112.65 112.77
113.07 113.12 113.35 114.04 114.34 115.04 115.11 115.16 115.33 115.52
115.55 115.59 115.62 115.64 115.89 116.15 116.63 116.80 116.87 116.97
117.54 117.75 117.84 118.33 118.34 118.49 118.62 118.77 118.92 118.98
119.19 119.23 119.23 119.32 119.39 119.49 119.57 119.63 119.88 119.90
120.01 120.06 120.18 120.24 120.28 120.52 120.76 120.78 121.02 121.10
121.17 121.37 121.48 121.50 121.55 121.60 121.65 121.72 121.89 122.03
122.22 122.43 122.47 122.48 122.71 122.77 122.94 122.98 123.07 123.12
123.18 123.30 123.41 123.52 123.91 123.93 124.01 124.09 124.17 124.34
124.45 124.46 124.59 124.60 124.70 124.87 125.11 125.17 125.28 125.33
125.37 125.38 125.52 125.71 125.85 125.86 125.95 126.05 126.16 126.19
126.22 126.27 126.31 126.32 126.34 126.47 126.51 126.52 126.67 126.68
126.87 126.92 126.98 127.02 127.08 127.10 127.13 127.23 127.32 127.36
127.56 127.60 127.61 127.68 127.78 127.84 127.99 128.02 128.09 128.13
128.13 128.37 128.39 128.46 128.48 128.50 128.52 128.64 128.76 128.80
129.06 129.23 129.42 129.55 129.91 129.94 130.07 130.09 130.23 130.23
130.33 130.37 130.40 130.69 130.70 130.87 130.97 131.05 131.16 131.29
131.39 131.41 131.59 131.86 131.93 131.97 132.12 132.17 132.35 132.62
132.81 132.87 133.45 137.04
3 1 -23.67 -23.66 -23.62 -23.61 -23.60 -23.50 -23.49 -23.42 -23.12 -23.02
-22.88 -22.81 -22.77 -22.70 -22.65 -22.60 -22.54 -22.47 -22.46 -22.39
-22.37 -22.37 -22.34 -22.32 -22.28 -22.25 -22.19 -22.10 -22.08 -22.03
-22.02 -22.00 -21.99 -21.97 -21.96 -21.94 -21.93 -21.92 -21.89 -21.89
-21.87 -21.87 -21.84 -21.82 -21.81 -21.78 -21.77 -21.76 -21.75 -21.74
-21.73 -21.72 -21.71 -21.71 -21.70 -21.69 -21.67 -21.59 -21.47 -21.37
-21.05 -20.92 -20.77 -20.68 -20.54 -20.52 -12.63 -12.44 -12.40 -12.36
-12.28 -12.22 -12.19 -12.14 -12.11 -12.08 -12.06 -12.05 -12.02 -12.00
-11.95 -11.91 -11.88 -11.82 -11.81 -11.75 -11.73 -11.67 -11.63 -11.52
-11.42 -11.39 -11.38 -11.33 -11.29 -11.27 -11.25 -11.25 -11.24 -11.23
-11.20 -11.19 -11.16 -11.15 -11.13 -11.11 -11.11 -11.09 -11.07 -11.06
-11.06 -11.05 -11.01 -10.99 -10.98 -10.96 -10.95 -10.94 -10.94 -10.93
-10.92 -10.91 -10.91 -10.90 -10.89 -10.89 -10.87 -10.87 -10.86 -10.85
-10.85 -10.84 -10.83 -10.82 -10.82 -10.82 -10.81 -10.80 -10.79 -10.79
-10.78 -10.78 -10.78 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73
-10.72 -10.72 -10.71 -10.71 -10.70 -10.69 -10.69 -10.68 -10.67 -10.67
-10.66 -10.66 -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 -10.58 -10.58 -10.56 -10.56 -10.55
-10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51 -10.51 -10.50
-10.49 -10.48 -10.48 -10.46 -10.46 -10.45 -10.44 -10.43 -10.43 -10.43
-10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37
-10.36 -10.36 -10.35 -10.34 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30
-10.29 -10.29 -10.28 -10.27 -10.26 -10.26 -10.25 -10.25 -10.24 -10.22
-10.22 -10.21 -10.20 -10.19 -10.19 -10.19 -10.18 -10.17 -10.17 -10.16
-10.16 -10.15 -10.14 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.08
-10.08 -10.06 -10.06 -10.05 -10.04 -10.03 -10.02 -10.01 -10.01 -10.00
-10.00 -9.99 -9.98 -9.98 -9.97 -9.96 -9.96 -9.95 -9.95 -9.95
-9.95 -9.94 -9.94 -9.94 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91
-9.90 -9.90 -9.89 -9.89 -9.88 -9.87 -9.87 -9.86 -9.86 -9.86
-9.85 -9.85 -9.84 -9.83 -9.83 -9.83 -9.82 -9.82 -9.81 -9.80
-9.80 -9.80 -9.79 -9.79 -9.79 -9.78 -9.77 -9.77 -9.76 -9.76
-9.75 -9.74 -9.74 -9.73 -9.73 -9.72 -9.71 -9.70 -9.69 -9.69
-9.68 -9.68 -9.67 -9.66 -9.65 -9.64 -9.63 -9.63 -9.62 -9.62
-9.61 -9.61 -9.61 -9.60 -9.59 -9.59 -9.58 -9.57 -9.56 -9.56
-9.56 -9.55 -9.55 -9.54 -9.53 -9.51 -9.51 -9.50 -9.49 -9.49
-9.48 -9.47 -9.46 -9.45 -9.44 -9.43 -9.40 -9.39 -9.38 -9.36
-9.36 -9.34 -9.33 -9.32 -9.29 -9.27 -9.27 -9.26 -9.21 -9.18
-9.16 -9.11 -9.09 -9.07 -9.04 -9.03 -9.01 -8.99 -8.98 -8.95
-8.92 -8.90 -8.88 -8.87 -8.86 -8.85 -8.84 -8.81 -8.81 -8.79
-8.77 -8.76 -8.73 -8.72 -8.67 -8.66 -8.66 -8.64 -8.63 -8.61
-8.60 -8.57 -8.53 -8.50 -8.48 -8.45 -8.45 -8.43 -8.41 -8.39
-8.36 -8.32 -8.30 -8.28 -8.23 -8.21 -8.17 -8.15 -8.13 -8.11
-8.07 -8.06 -8.02 -7.99 -7.96 -7.94 -7.90 -7.87 -7.85 -7.81
-7.80 -7.75 -7.73 -7.69 -7.67 -7.65 -7.63 -7.60 -7.57 -7.56
-7.53 -7.48 -7.46 -7.44 -7.43 -7.40 -7.40 -7.37 -7.34 -7.33
-7.31 -7.27 -7.25 -7.22 -7.21 -7.19 -7.17 -7.13 -7.11 -7.09
-7.08 -7.05 -7.04 -7.02 -6.99 -6.98 -6.97 -6.95 -6.93 -6.92
-6.90 -6.89 -6.86 -6.84 -6.82 -6.80 -6.78 -6.76 -6.75 -6.72
-6.71 -6.69 -6.67 -6.64 -6.61 -6.60 -6.58 -6.55 -6.53 -6.50
-6.48 -6.45 -6.44 -6.42 -6.42 -6.41 -6.37 -6.37 -6.36 -6.33
-6.31 -6.29 -6.27 -6.24 -6.23 -6.22 -6.20 -6.18 -6.17 -6.16
-6.15 -6.13 -6.10 -6.08 -6.07 -6.06 -6.03 -6.02 -6.00 -5.99
-5.97 -5.95 -5.94 -5.91 -5.89 -5.88 -5.86 -5.85 -5.83 -5.82
-5.81 -5.80 -5.78 -5.75 -5.73 -5.72 -5.70 -5.69 -5.67 -5.66
-5.62 -5.61 -5.57 -5.55 -5.53 -5.47 -5.44 -5.40 -5.38 -5.33
-5.32 -5.30 -5.29 -5.24 -5.24 -5.12 -5.00 -4.96 -4.91 -4.82
-4.73 -4.61 -4.55 -4.52 -3.11 -2.67 -2.29 -2.17 -2.06 -1.69
-1.61 -1.42 -1.40 -1.07 -0.93 -0.83 -0.64 -0.49 -0.37 -0.25
-0.15 -0.07 0.03 0.06 0.12 0.20 0.35 0.40 0.49 0.53
0.58 0.58 0.63 0.71 0.79 0.83 0.89 0.94 0.97 1.00
1.04 1.08 1.15 1.16 1.22 1.31 1.36 1.39 1.45 1.47
1.53 1.57 1.68 1.72 1.77 1.80 1.87 1.94 1.98 2.04
2.09 2.15 2.19 2.29 2.32 2.38 2.43 2.45 2.48 2.55
2.59 2.63 2.71 2.72 2.74 2.77 2.86 2.93 2.98 3.05
3.13 3.19 3.23 3.27 3.31 3.37 3.43 3.48 3.53 3.57
3.60 3.68 3.71 3.78 3.80 3.85 3.90 3.92 3.94 3.98
4.01 4.06 4.08 4.12 4.13 4.21 4.24 4.26 4.27 4.33
4.33 4.39 4.44 4.50 4.53 4.59 4.68 4.77 4.84 4.89
4.91 4.95 5.04 5.11 5.12 5.15 5.21 5.25 5.31 5.34
5.38 5.40 5.43 5.54 5.60 5.63 5.68 5.71 5.76 5.80
5.87 5.91 5.96 6.03 6.05 6.08 6.13 6.18 6.22 6.26
6.27 6.31 6.38 6.43 6.49 6.53 6.58 6.60 6.67 6.69
6.72 6.75 6.80 6.87 6.89 6.95 7.00 7.09 7.13 7.18
7.21 7.26 7.34 7.39 7.46 7.50 7.53 7.60 7.70 7.75
7.83 7.87 7.89 7.96 7.99 8.04 8.12 8.13 8.19 8.23
8.26 8.33 8.36 8.38 8.43 8.46 8.56 8.60 8.64 8.67
8.71 8.75 8.78 8.84 8.89 8.93 8.96 8.98 9.00 9.04
9.05 9.09 9.11 9.12 9.19 9.23 9.26 9.28 9.35 9.38
9.41 9.43 9.46 9.52 9.54 9.60 9.61 9.65 9.69 9.73
9.79 9.80 9.83 9.89 9.93 10.01 10.06 10.08 10.11 10.15
10.22 10.24 10.28 10.32 10.34 10.40 10.44 10.49 10.56 10.59
10.63 10.65 10.72 10.82 10.85 10.87 10.94 10.98 11.15 11.26
11.32 11.62 11.78 11.79 11.80 11.94 11.96 12.15 12.29 12.33
12.52 12.53 12.59 12.72 12.97 13.32 14.56 15.15 15.18 15.47
15.50 15.78 15.90 16.25 16.27 16.48 16.62 16.67 16.70 17.03
17.21 17.49 17.61 17.65 18.02 18.14 18.29 18.34 18.48 18.62
18.76 19.01 19.04 19.14 19.19 19.31 19.55 19.78 19.86 20.12
20.34 20.36 20.73 20.78 20.90 21.01 21.09 21.16 21.32 21.37
21.49 21.61 21.74 21.87 21.91 22.09 22.20 22.76 22.84 23.11
23.23 23.51 23.58 23.78 24.05 24.25 24.31 24.53 24.61 24.67
24.74 24.92 25.08 25.29 25.50 25.80 25.98 26.21 26.37 26.52
26.91 27.00 27.07 27.19 27.45 27.85 27.90 28.06 28.17 28.23
28.27 28.30 28.41 28.49 28.53 28.58 28.64 28.71 28.82 28.86
28.92 29.04 29.10 29.24 29.27 29.32 29.39 29.46 29.54 29.59
29.63 29.71 29.78 29.83 29.89 29.97 30.01 30.04 30.06 30.17
30.19 30.23 30.26 30.34 30.38 30.41 30.43 30.47 30.51 30.56
30.61 30.64 30.70 30.73 30.77 30.79 30.82 30.85 30.91 30.95
30.99 31.07 31.10 31.11 31.14 31.17 31.19 31.23 31.32 31.35
31.37 31.43 31.44 31.47 31.50 31.52 31.58 31.59 31.61 31.66
31.67 31.70 31.74 31.76 31.80 31.85 31.88 31.90 31.94 31.95
32.00 32.03 32.04 32.06 32.11 32.16 32.18 32.20 32.23 32.26
32.30 32.32 32.36 32.38 32.41 32.44 32.47 32.49 32.53 32.53
32.58 32.62 32.65 32.67 32.70 32.73 32.75 32.79 32.81 32.83
32.86 32.90 32.93 32.94 32.98 33.01 33.06 33.10 33.11 33.14
33.16 33.18 33.23 33.24 33.27 33.29 33.33 33.37 33.40 33.40
33.42 33.46 33.48 33.52 33.52 33.58 33.59 33.60 33.62 33.66
33.68 33.71 33.76 33.78 33.78 33.81 33.85 33.88 33.91 33.92
33.94 33.97 34.01 34.03 34.06 34.07 34.10 34.15 34.16 34.20
34.23 34.25 34.27 34.31 34.33 34.40 34.41 34.46 34.48 34.51
34.55 34.58 34.60 34.63 34.67 34.69 34.72 34.74 34.76 34.80
34.82 34.84 34.88 34.90 34.92 34.95 34.97 35.02 35.05 35.09
35.11 35.13 35.14 35.18 35.20 35.21 35.27 35.29 35.31 35.34
35.37 35.39 35.41 35.47 35.50 35.55 35.59 35.61 35.66 35.70
35.71 35.77 35.79 35.82 35.84 35.88 35.95 35.98 35.99 36.06
36.08 36.11 36.16 36.17 36.21 36.28 36.34 36.36 36.38 36.43
36.48 36.52 36.59 36.61 36.63 36.70 36.75 36.81 36.90 36.95
37.00 37.07 37.20 37.37 37.48 37.61 37.64 37.69 37.73 37.88
37.97 38.05 38.10 38.14 38.22 38.31 38.38 38.49 38.61 38.69
38.78 38.80 38.87 38.93 38.97 39.04 39.07 39.14 39.27 39.47
39.60 39.71 39.82 39.90 39.97 40.01 40.08 40.16 40.24 40.34
40.44 40.50 40.61 40.69 40.85 41.01 41.07 41.17 41.37 41.51
41.57 41.64 41.87 41.95 42.04 42.16 42.31 42.44 42.57 42.64
42.77 42.89 43.00 43.12 43.22 43.30 43.52 43.68 43.74 43.85
44.00 44.13 44.21 44.42 44.45 44.54 44.67 44.79 44.88 44.93
45.00 45.18 45.21 45.31 45.38 45.45 45.55 45.64 45.67 45.78
45.80 45.88 45.99 46.11 46.16 46.24 46.27 46.41 46.45 46.50
46.54 46.61 46.67 46.70 46.75 46.83 46.94 46.96 47.02 47.07
47.14 47.21 47.28 47.34 47.36 47.40 47.47 47.52 47.63 47.66
47.78 47.79 47.83 47.89 47.91 47.99 48.07 48.12 48.23 48.30
48.37 48.43 48.46 48.52 48.59 48.69 48.74 48.75 48.80 48.84
48.90 48.97 49.02 49.12 49.15 49.23 49.28 49.32 49.35 49.44
49.46 49.50 49.57 49.58 49.67 49.69 49.71 49.78 49.82 49.84
49.90 49.95 50.03 50.06 50.11 50.16 50.23 50.26 50.35 50.39
50.44 50.47 50.53 50.58 50.65 50.67 50.71 50.76 50.81 50.82
50.90 50.95 50.96 51.06 51.07 51.14 51.19 51.23 51.27 51.33
51.36 51.44 51.49 51.51 51.59 51.63 51.69 51.73 51.78 51.85
51.87 51.96 51.99 52.04 52.11 52.16 52.21 52.30 52.33 52.43
52.46 52.51 52.58 52.63 52.64 52.70 52.84 52.89 52.97 53.00
53.08 53.13 53.18 53.21 53.25 53.30 53.34 53.46 53.49 53.56
53.60 53.69 53.74 53.80 53.83 53.89 53.98 54.05 54.09 54.14
54.21 54.27 54.29 54.34 54.40 54.45 54.54 54.57 54.65 54.71
54.80 54.83 54.88 54.94 55.07 55.11 55.18 55.21 55.31 55.43
55.49 55.55 55.69 55.72 55.87 55.98 56.09 56.15 56.30 56.41
56.57 56.67 56.78 56.85 57.02 57.18 57.42 57.57 57.65 57.77
57.84 58.02 58.13 58.21 58.37 58.48 58.60 58.73 58.80 58.89
58.97 59.15 59.17 59.28 59.33 59.42 59.50 59.61 59.72 60.01
60.19 60.36 60.52 60.61 60.89 60.95 61.09 61.38 61.48 61.83
61.98 62.25 62.44 62.56 62.73 62.78 62.94 63.04 63.28 63.31
63.56 63.78 63.83 63.95 64.28 64.73 65.15 65.23 65.40 65.76
66.22 66.36 66.55 66.69 66.94 67.15 67.31 67.49 67.62 67.90
68.24 68.56 68.83 69.05 70.25 71.51 71.69 74.97 83.10 83.34
83.42 83.66 83.95 84.03 98.56 99.19 99.29 99.52 99.71 99.93
99.98 100.68 100.73 100.90 101.08 101.15 101.21 101.38 101.56 101.66
101.80 102.04 102.30 102.49 102.56 102.81 102.95 103.07 103.28 103.40
103.55 103.68 103.84 104.10 104.26 104.31 104.41 104.54 104.69 104.74
104.77 104.92 104.99 105.05 105.09 105.22 105.39 105.47 105.52 105.64
105.71 105.78 105.87 105.90 105.97 106.06 106.14 106.23 106.27 106.31
106.35 106.48 106.61 106.68 106.81 106.94 107.05 107.14 107.20 107.28
107.41 107.47 107.53 107.68 107.79 107.91 108.09 108.12 108.26 108.35
108.46 108.50 108.54 108.67 108.73 108.85 108.87 108.98 109.02 109.11
109.19 109.24 109.30 109.43 109.48 109.58 109.65 109.79 109.86 109.96
110.06 110.09 110.24 110.32 110.39 110.48 110.60 110.66 110.77 110.86
110.88 110.96 111.01 111.10 111.20 111.24 111.34 111.37 111.42 111.64
111.72 111.81 111.91 112.07 112.12 112.19 112.27 112.54 112.68 112.78
112.82 112.95 113.28 113.52 113.61 114.97 115.04 115.12 115.25 115.60
115.80 115.92 116.16 116.19 116.32 116.35 116.68 116.87 117.05 117.30
117.62 117.80 117.93 118.10 118.47 118.75 118.90 118.93 119.06 119.14
119.18 119.26 119.36 119.42 119.53 119.63 119.80 119.91 119.99 120.07
120.15 120.20 120.30 120.38 120.51 120.66 120.73 120.84 121.02 121.10
121.16 121.28 121.36 121.50 121.57 121.72 121.78 121.87 121.93 122.06
122.14 122.19 122.36 122.47 122.54 122.60 122.76 122.87 123.04 123.08
123.16 123.28 123.46 123.52 123.64 123.71 123.81 123.90 123.96 124.05
124.11 124.24 124.35 124.46 124.55 124.62 124.75 124.83 124.94 125.05
125.15 125.24 125.39 125.50 125.53 125.62 125.67 125.76 125.81 125.95
126.03 126.14 126.19 126.32 126.39 126.50 126.53 126.57 126.60 126.73
126.87 126.89 126.99 127.02 127.10 127.26 127.35 127.45 127.52 127.55
127.67 127.78 127.82 127.85 127.96 128.07 128.16 128.27 128.32 128.38
128.51 128.56 128.67 128.74 128.77 128.89 128.95 129.14 129.21 129.31
129.38 129.43 129.54 129.58 129.69 129.74 129.79 129.90 129.96 130.02
130.19 130.23 130.33 130.47 130.61 130.81 130.86 130.95 131.01 131.12
131.22 131.24 131.32 131.41 131.54 131.61 131.71 131.85 132.01 132.12
132.20 133.06 133.43 135.46
4 1 -23.69 -23.68 -23.66 -23.54 -23.54 -23.53 -23.53 -23.29 -23.23 -23.01
-22.90 -22.79 -22.78 -22.71 -22.65 -22.54 -22.52 -22.50 -22.47 -22.41
-22.39 -22.37 -22.36 -22.31 -22.31 -22.14 -22.12 -22.11 -22.08 -22.06
-22.06 -22.05 -22.02 -21.98 -21.95 -21.93 -21.92 -21.89 -21.88 -21.87
-21.84 -21.84 -21.82 -21.82 -21.81 -21.81 -21.79 -21.78 -21.77 -21.75
-21.73 -21.72 -21.72 -21.69 -21.69 -21.68 -21.67 -21.60 -21.44 -21.39
-21.06 -20.91 -20.78 -20.66 -20.56 -20.52 -12.63 -12.45 -12.41 -12.36
-12.27 -12.22 -12.19 -12.17 -12.11 -12.07 -12.06 -12.02 -12.01 -12.01
-11.95 -11.95 -11.87 -11.83 -11.81 -11.75 -11.72 -11.65 -11.64 -11.54
-11.44 -11.39 -11.37 -11.33 -11.30 -11.27 -11.26 -11.25 -11.23 -11.22
-11.20 -11.19 -11.17 -11.15 -11.15 -11.12 -11.12 -11.11 -11.08 -11.07
-11.04 -11.03 -11.02 -11.01 -10.97 -10.96 -10.95 -10.94 -10.94 -10.93
-10.92 -10.91 -10.91 -10.90 -10.90 -10.88 -10.87 -10.87 -10.87 -10.85
-10.84 -10.84 -10.83 -10.82 -10.82 -10.82 -10.80 -10.80 -10.79 -10.78
-10.77 -10.77 -10.77 -10.76 -10.75 -10.75 -10.74 -10.74 -10.73 -10.72
-10.72 -10.71 -10.71 -10.70 -10.69 -10.68 -10.68 -10.67 -10.67 -10.66
-10.66 -10.65 -10.65 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61
-10.60 -10.60 -10.59 -10.59 -10.59 -10.58 -10.57 -10.56 -10.56 -10.54
-10.54 -10.53 -10.53 -10.52 -10.51 -10.51 -10.50 -10.50 -10.49 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.42
-10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.38 -10.38 -10.38 -10.38
-10.37 -10.37 -10.36 -10.35 -10.35 -10.34 -10.33 -10.33 -10.31 -10.31
-10.30 -10.30 -10.29 -10.28 -10.27 -10.26 -10.25 -10.24 -10.24 -10.23
-10.23 -10.23 -10.22 -10.21 -10.19 -10.18 -10.18 -10.18 -10.17 -10.16
-10.15 -10.15 -10.13 -10.12 -10.12 -10.11 -10.11 -10.09 -10.08 -10.08
-10.08 -10.07 -10.07 -10.07 -10.04 -10.04 -10.03 -10.02 -10.01 -10.01
-10.00 -10.00 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.96 -9.95
-9.94 -9.94 -9.93 -9.93 -9.92 -9.92 -9.92 -9.91 -9.91 -9.90
-9.90 -9.90 -9.90 -9.89 -9.89 -9.88 -9.88 -9.87 -9.87 -9.86
-9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.82 -9.82 -9.82
-9.81 -9.80 -9.80 -9.79 -9.79 -9.78 -9.78 -9.76 -9.76 -9.75
-9.75 -9.74 -9.73 -9.72 -9.72 -9.71 -9.71 -9.70 -9.69 -9.69
-9.68 -9.67 -9.67 -9.65 -9.65 -9.64 -9.64 -9.63 -9.63 -9.62
-9.61 -9.61 -9.61 -9.60 -9.59 -9.59 -9.59 -9.58 -9.57 -9.57
-9.56 -9.56 -9.55 -9.53 -9.52 -9.52 -9.52 -9.51 -9.49 -9.47
-9.47 -9.46 -9.45 -9.44 -9.44 -9.42 -9.38 -9.38 -9.38 -9.35
-9.35 -9.32 -9.31 -9.30 -9.26 -9.26 -9.25 -9.23 -9.21 -9.18
-9.17 -9.11 -9.09 -9.05 -9.05 -9.03 -9.02 -9.00 -8.97 -8.95
-8.94 -8.91 -8.89 -8.87 -8.85 -8.84 -8.83 -8.82 -8.81 -8.80
-8.78 -8.78 -8.76 -8.70 -8.68 -8.68 -8.66 -8.64 -8.63 -8.61
-8.58 -8.53 -8.53 -8.50 -8.49 -8.45 -8.43 -8.42 -8.40 -8.39
-8.33 -8.31 -8.27 -8.26 -8.22 -8.22 -8.20 -8.18 -8.13 -8.08
-8.05 -8.03 -7.96 -7.94 -7.92 -7.88 -7.87 -7.87 -7.86 -7.85
-7.83 -7.80 -7.78 -7.77 -7.77 -7.71 -7.67 -7.64 -7.60 -7.60
-7.57 -7.57 -7.53 -7.52 -7.49 -7.46 -7.45 -7.42 -7.41 -7.39
-7.35 -7.31 -7.28 -7.28 -7.26 -7.22 -7.21 -7.18 -7.15 -7.15
-7.12 -7.11 -7.09 -7.08 -7.04 -7.02 -6.99 -6.94 -6.92 -6.90
-6.89 -6.88 -6.87 -6.82 -6.77 -6.77 -6.76 -6.74 -6.71 -6.69
-6.67 -6.67 -6.66 -6.64 -6.60 -6.57 -6.56 -6.55 -6.55 -6.51
-6.50 -6.48 -6.45 -6.44 -6.42 -6.41 -6.40 -6.37 -6.36 -6.34
-6.33 -6.31 -6.30 -6.26 -6.25 -6.22 -6.20 -6.19 -6.16 -6.15
-6.13 -6.10 -6.09 -6.09 -6.07 -6.03 -6.02 -6.01 -5.98 -5.95
-5.95 -5.93 -5.92 -5.89 -5.88 -5.87 -5.85 -5.83 -5.81 -5.77
-5.75 -5.73 -5.71 -5.70 -5.69 -5.68 -5.64 -5.61 -5.60 -5.59
-5.56 -5.56 -5.53 -5.53 -5.52 -5.47 -5.43 -5.40 -5.39 -5.36
-5.34 -5.33 -5.18 -5.12 -5.12 -5.00 -4.98 -4.94 -4.89 -4.84
-4.65 -4.58 -4.55 -4.34 -3.44 -2.89 -2.47 -2.34 -1.93 -1.63
-1.25 -1.25 -1.12 -0.85 -0.75 -0.74 -0.66 -0.57 -0.54 -0.29
-0.29 -0.25 -0.23 -0.13 -0.09 0.02 0.17 0.19 0.28 0.31
0.40 0.48 0.50 0.59 0.68 0.73 0.77 0.82 0.88 0.96
1.14 1.19 1.22 1.23 1.30 1.31 1.44 1.50 1.55 1.56
1.63 1.69 1.72 1.73 1.82 1.88 1.90 1.95 2.00 2.13
2.15 2.26 2.30 2.31 2.42 2.50 2.53 2.57 2.64 2.65
2.72 2.78 2.78 2.83 2.86 2.86 2.91 2.92 3.08 3.20
3.22 3.35 3.38 3.41 3.42 3.50 3.51 3.58 3.59 3.62
3.67 3.71 3.72 3.76 3.80 3.84 3.90 3.91 3.94 3.96
4.02 4.03 4.11 4.13 4.15 4.16 4.19 4.27 4.28 4.30
4.32 4.38 4.43 4.50 4.50 4.54 4.56 4.60 4.61 4.66
4.72 4.76 4.82 4.84 4.94 4.98 5.03 5.04 5.16 5.17
5.19 5.20 5.29 5.31 5.36 5.44 5.45 5.61 5.69 5.72
5.77 5.82 5.86 5.88 5.92 5.95 6.01 6.03 6.05 6.11
6.17 6.20 6.23 6.25 6.33 6.40 6.42 6.53 6.60 6.67
6.73 6.77 6.81 6.88 6.94 6.97 7.04 7.04 7.11 7.16
7.25 7.32 7.37 7.42 7.51 7.57 7.64 7.80 7.84 7.85
7.93 7.96 8.09 8.13 8.18 8.22 8.25 8.29 8.34 8.40
8.43 8.47 8.51 8.53 8.62 8.62 8.66 8.70 8.73 8.80
8.82 8.89 8.98 8.99 9.04 9.05 9.08 9.16 9.17 9.22
9.24 9.26 9.27 9.29 9.35 9.36 9.39 9.40 9.43 9.52
9.53 9.55 9.56 9.59 9.64 9.68 9.70 9.74 9.75 9.78
9.84 9.85 9.87 9.93 9.98 10.02 10.06 10.07 10.13 10.19
10.24 10.29 10.32 10.34 10.37 10.38 10.41 10.49 10.62 10.63
10.69 10.72 10.79 10.80 10.85 10.93 11.01 11.01 11.05 11.11
11.14 11.17 11.45 11.63 11.70 11.71 11.82 12.36 12.36 12.59
12.60 12.62 12.70 12.71 12.73 13.62 14.09 14.85 15.35 15.51
15.52 15.57 15.78 15.78 15.93 16.64 16.87 16.88 16.89 16.92
17.03 17.04 17.10 17.37 17.67 17.81 18.07 18.23 18.46 18.50
18.65 18.70 18.71 18.89 18.99 19.28 19.42 19.58 19.77 20.03
20.06 20.20 20.23 20.41 20.56 20.59 20.90 21.21 21.31 21.43
21.51 21.58 21.70 21.80 21.89 22.02 22.28 22.30 22.51 22.58
22.90 23.09 23.23 23.32 23.41 23.78 23.90 24.17 24.38 24.46
24.74 24.84 24.97 25.26 25.54 25.79 25.80 26.20 26.52 26.71
26.86 26.96 27.18 27.31 27.37 27.47 27.50 27.85 28.03 28.33
28.36 28.43 28.54 28.64 28.65 28.67 28.76 28.83 28.86 28.89
29.07 29.12 29.15 29.26 29.30 29.46 29.52 29.53 29.58 29.61
29.74 29.76 29.82 29.84 29.92 29.96 29.99 30.07 30.12 30.16
30.22 30.24 30.29 30.36 30.40 30.47 30.51 30.56 30.59 30.64
30.70 30.73 30.76 30.77 30.81 30.90 30.94 30.96 30.98 31.03
31.07 31.08 31.13 31.15 31.16 31.18 31.22 31.24 31.25 31.35
31.35 31.39 31.47 31.48 31.51 31.55 31.55 31.57 31.59 31.65
31.66 31.70 31.78 31.81 31.84 31.90 31.93 31.94 31.95 32.00
32.01 32.03 32.08 32.10 32.14 32.19 32.24 32.28 32.29 32.29
32.34 32.40 32.41 32.43 32.45 32.50 32.51 32.52 32.56 32.58
32.61 32.63 32.69 32.69 32.72 32.72 32.78 32.79 32.83 32.88
32.90 32.93 32.98 32.99 33.01 33.03 33.07 33.09 33.12 33.14
33.19 33.23 33.25 33.29 33.29 33.34 33.35 33.41 33.44 33.46
33.47 33.52 33.55 33.59 33.60 33.62 33.66 33.72 33.75 33.79
33.80 33.81 33.84 33.87 33.89 33.90 33.98 33.98 34.01 34.01
34.05 34.07 34.08 34.08 34.10 34.18 34.19 34.26 34.28 34.29
34.31 34.33 34.36 34.37 34.41 34.45 34.48 34.49 34.51 34.54
34.58 34.58 34.61 34.62 34.68 34.70 34.71 34.74 34.78 34.79
34.82 34.84 34.86 34.89 34.92 34.93 34.96 34.99 35.01 35.05
35.06 35.08 35.08 35.13 35.14 35.15 35.17 35.22 35.22 35.26
35.31 35.34 35.37 35.40 35.41 35.46 35.51 35.52 35.53 35.57
35.59 35.61 35.64 35.67 35.70 35.74 35.75 35.75 35.78 35.78
35.84 35.87 35.96 36.00 36.02 36.08 36.14 36.18 36.20 36.25
36.28 36.36 36.37 36.45 36.48 36.52 36.59 36.70 36.82 36.91
36.98 37.05 37.05 37.24 37.27 37.33 37.44 37.48 37.78 37.88
38.05 38.11 38.13 38.20 38.36 38.37 38.40 38.68 38.70 38.71
38.82 38.83 38.93 39.01 39.05 39.16 39.36 39.37 39.42 39.56
39.58 39.70 40.00 40.01 40.06 40.12 40.13 40.25 40.49 40.63
40.66 40.85 40.93 40.98 41.11 41.12 41.22 41.42 41.50 41.59
41.68 41.80 41.87 42.03 42.19 42.21 42.32 42.33 42.51 42.74
42.86 43.05 43.08 43.27 43.32 43.40 43.56 43.60 43.79 43.82
43.95 44.03 44.08 44.31 44.36 44.51 44.52 44.71 44.75 44.93
45.01 45.06 45.17 45.33 45.38 45.50 45.64 45.70 45.73 45.85
45.90 45.98 45.99 46.16 46.27 46.31 46.37 46.47 46.52 46.52
46.58 46.60 46.70 46.83 46.85 46.95 47.01 47.02 47.09 47.17
47.25 47.28 47.36 47.42 47.44 47.54 47.59 47.64 47.71 47.76
47.79 47.81 47.84 47.87 48.00 48.03 48.07 48.10 48.16 48.35
48.41 48.45 48.47 48.53 48.54 48.56 48.65 48.70 48.82 48.84
48.98 48.99 49.06 49.11 49.15 49.26 49.29 49.37 49.40 49.49
49.55 49.57 49.62 49.63 49.79 49.81 49.88 49.90 49.95 50.00
50.02 50.05 50.14 50.17 50.21 50.25 50.29 50.32 50.40 50.43
50.50 50.51 50.64 50.66 50.73 50.77 50.78 50.80 50.84 50.92
50.92 50.99 51.02 51.10 51.10 51.20 51.22 51.26 51.31 51.36
51.45 51.49 51.56 51.58 51.74 51.76 51.82 51.83 51.91 51.99
52.02 52.11 52.13 52.20 52.23 52.24 52.31 52.32 52.40 52.44
52.47 52.57 52.58 52.70 52.71 52.79 52.80 52.84 52.87 52.89
53.05 53.07 53.12 53.16 53.21 53.25 53.36 53.46 53.48 53.57
53.57 53.62 53.72 53.78 53.80 53.82 53.87 53.92 54.03 54.09
54.11 54.18 54.22 54.24 54.30 54.33 54.36 54.38 54.47 54.50
54.57 54.59 54.62 54.70 54.76 54.83 54.94 55.05 55.15 55.17
55.31 55.36 55.45 55.61 55.67 55.77 56.00 56.03 56.17 56.27
56.42 56.59 56.63 56.72 56.81 57.12 57.36 57.74 57.75 57.79
57.91 58.03 58.07 58.07 58.38 58.65 58.79 58.79 58.83 59.34
59.41 59.59 59.64 59.66 59.69 59.69 59.96 59.99 60.17 60.51
60.62 60.68 60.93 61.06 61.13 61.24 61.32 61.39 61.65 61.72
61.92 62.10 62.18 62.39 62.45 62.64 62.91 62.95 63.04 63.52
63.62 63.79 63.96 64.63 65.12 65.13 65.25 65.47 65.64 65.72
65.75 66.03 66.12 66.52 66.62 66.93 67.11 67.26 67.38 68.07
68.32 68.83 69.29 69.50 70.07 70.80 71.65 75.34 83.02 83.03
83.68 83.68 83.83 84.18 98.77 99.26 99.81 100.07 100.09 100.14
100.32 100.43 100.50 100.96 100.99 101.15 101.19 101.33 101.42 101.56
101.58 101.75 101.87 102.04 102.41 102.55 102.68 102.73 102.88 103.08
103.37 103.50 103.60 103.77 103.92 104.30 104.43 104.50 104.57 104.66
104.69 104.85 104.86 105.08 105.13 105.24 105.37 105.42 105.50 105.53
105.59 105.65 105.72 105.79 105.86 105.94 106.02 106.21 106.24 106.34
106.39 106.47 106.69 106.75 106.82 106.83 107.01 107.14 107.29 107.35
107.41 107.45 107.60 107.64 107.80 107.82 107.87 107.88 107.97 108.01
108.10 108.33 108.39 108.48 108.61 108.71 108.85 108.89 108.96 108.98
109.03 109.05 109.31 109.33 109.41 109.44 109.50 109.73 109.77 109.82
109.97 110.03 110.15 110.23 110.42 110.47 110.51 110.60 110.66 110.73
110.84 110.95 111.09 111.17 111.25 111.31 111.44 111.49 111.58 111.60
111.94 111.96 112.00 112.25 112.33 112.41 112.49 112.69 112.70 112.74
112.85 113.01 113.06 114.12 114.28 115.16 115.26 115.28 115.32 115.46
115.49 115.51 115.56 115.67 116.06 116.19 116.76 116.82 116.90 116.95
117.57 117.65 117.75 118.29 118.39 118.50 118.64 118.65 118.83 118.98
119.00 119.10 119.23 119.43 119.54 119.64 119.74 119.77 119.86 120.03
120.12 120.14 120.28 120.33 120.38 120.54 120.73 120.84 121.01 121.03
121.11 121.15 121.34 121.52 121.56 121.61 121.70 121.74 121.91 122.17
122.21 122.35 122.42 122.46 122.65 122.77 122.95 123.07 123.18 123.22
123.33 123.35 123.43 123.57 123.81 123.89 123.93 123.98 124.05 124.17
124.29 124.44 124.48 124.52 124.60 124.63 124.81 124.92 125.00 125.05
125.16 125.25 125.45 125.49 125.58 125.66 125.75 125.80 125.90 125.92
126.11 126.16 126.24 126.25 126.35 126.42 126.44 126.53 126.60 126.69
126.75 126.77 126.83 126.96 127.05 127.18 127.24 127.41 127.51 127.55
127.64 127.64 127.71 127.92 127.96 128.03 128.07 128.16 128.26 128.34
128.35 128.45 128.48 128.61 128.72 128.79 128.91 128.92 129.06 129.11
129.19 129.30 129.56 129.71 129.88 130.10 130.16 130.27 130.32 130.38
130.40 130.56 130.71 130.77 130.85 130.86 130.96 131.01 131.04 131.17
131.34 131.36 131.55 131.59 131.74 131.85 131.92 132.21 132.35 132.66
132.69 132.89 133.42 137.04
5 1 -23.67 -23.66 -23.62 -23.61 -23.60 -23.50 -23.49 -23.42 -23.12 -23.02
-22.88 -22.81 -22.77 -22.70 -22.65 -22.60 -22.54 -22.47 -22.46 -22.39
-22.37 -22.37 -22.34 -22.32 -22.28 -22.24 -22.19 -22.10 -22.08 -22.03
-22.02 -22.00 -21.99 -21.96 -21.96 -21.94 -21.93 -21.92 -21.89 -21.89
-21.88 -21.87 -21.84 -21.82 -21.81 -21.78 -21.77 -21.76 -21.75 -21.74
-21.73 -21.72 -21.71 -21.71 -21.70 -21.69 -21.67 -21.59 -21.47 -21.37
-21.05 -20.92 -20.77 -20.68 -20.54 -20.52 -12.63 -12.44 -12.40 -12.36
-12.28 -12.22 -12.19 -12.14 -12.11 -12.08 -12.06 -12.05 -12.02 -12.00
-11.95 -11.91 -11.88 -11.82 -11.81 -11.75 -11.73 -11.67 -11.63 -11.52
-11.42 -11.39 -11.38 -11.33 -11.29 -11.27 -11.25 -11.25 -11.24 -11.23
-11.20 -11.19 -11.16 -11.15 -11.13 -11.11 -11.11 -11.09 -11.07 -11.06
-11.06 -11.04 -11.01 -10.99 -10.98 -10.96 -10.95 -10.94 -10.94 -10.93
-10.92 -10.91 -10.91 -10.90 -10.89 -10.89 -10.87 -10.87 -10.86 -10.85
-10.85 -10.84 -10.83 -10.82 -10.82 -10.82 -10.81 -10.80 -10.79 -10.79
-10.78 -10.78 -10.78 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73
-10.72 -10.72 -10.71 -10.71 -10.70 -10.69 -10.69 -10.68 -10.67 -10.67
-10.67 -10.66 -10.65 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61
-10.61 -10.60 -10.60 -10.59 -10.59 -10.58 -10.58 -10.57 -10.56 -10.55
-10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51 -10.51 -10.50
-10.49 -10.48 -10.48 -10.46 -10.46 -10.45 -10.44 -10.43 -10.43 -10.43
-10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37
-10.36 -10.36 -10.35 -10.34 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30
-10.29 -10.29 -10.28 -10.27 -10.26 -10.26 -10.25 -10.25 -10.24 -10.22
-10.22 -10.21 -10.20 -10.19 -10.19 -10.19 -10.18 -10.17 -10.17 -10.16
-10.16 -10.15 -10.14 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.08
-10.08 -10.06 -10.06 -10.05 -10.04 -10.03 -10.02 -10.01 -10.01 -10.00
-10.00 -9.99 -9.98 -9.98 -9.97 -9.96 -9.96 -9.95 -9.95 -9.95
-9.95 -9.94 -9.94 -9.94 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91
-9.90 -9.90 -9.90 -9.88 -9.88 -9.87 -9.87 -9.86 -9.86 -9.86
-9.85 -9.85 -9.84 -9.83 -9.83 -9.83 -9.82 -9.82 -9.81 -9.80
-9.80 -9.80 -9.79 -9.79 -9.79 -9.78 -9.77 -9.77 -9.76 -9.76
-9.75 -9.74 -9.74 -9.73 -9.73 -9.72 -9.71 -9.70 -9.69 -9.69
-9.68 -9.68 -9.67 -9.66 -9.65 -9.64 -9.63 -9.63 -9.62 -9.62
-9.61 -9.61 -9.60 -9.60 -9.59 -9.59 -9.58 -9.57 -9.56 -9.56
-9.56 -9.55 -9.55 -9.54 -9.53 -9.51 -9.51 -9.50 -9.49 -9.49
-9.48 -9.47 -9.46 -9.45 -9.44 -9.43 -9.40 -9.38 -9.38 -9.36
-9.36 -9.34 -9.33 -9.32 -9.29 -9.27 -9.27 -9.26 -9.21 -9.18
-9.15 -9.11 -9.10 -9.06 -9.04 -9.03 -9.01 -8.99 -8.98 -8.95
-8.92 -8.91 -8.88 -8.87 -8.86 -8.85 -8.83 -8.81 -8.81 -8.79
-8.77 -8.76 -8.73 -8.72 -8.67 -8.66 -8.66 -8.64 -8.63 -8.61
-8.60 -8.57 -8.53 -8.50 -8.48 -8.45 -8.45 -8.43 -8.40 -8.39
-8.36 -8.32 -8.30 -8.28 -8.23 -8.21 -8.17 -8.15 -8.13 -8.11
-8.06 -8.06 -8.02 -7.99 -7.96 -7.94 -7.91 -7.87 -7.85 -7.81
-7.80 -7.74 -7.73 -7.69 -7.67 -7.65 -7.63 -7.59 -7.57 -7.56
-7.53 -7.48 -7.46 -7.44 -7.42 -7.40 -7.40 -7.37 -7.34 -7.33
-7.31 -7.27 -7.25 -7.22 -7.21 -7.19 -7.17 -7.13 -7.11 -7.09
-7.09 -7.05 -7.03 -7.02 -6.99 -6.98 -6.97 -6.95 -6.93 -6.92
-6.90 -6.89 -6.86 -6.84 -6.83 -6.80 -6.78 -6.76 -6.75 -6.72
-6.71 -6.69 -6.67 -6.64 -6.61 -6.60 -6.58 -6.55 -6.53 -6.50
-6.48 -6.45 -6.44 -6.43 -6.42 -6.41 -6.37 -6.36 -6.35 -6.33
-6.30 -6.29 -6.27 -6.24 -6.23 -6.22 -6.20 -6.18 -6.17 -6.16
-6.15 -6.13 -6.10 -6.09 -6.07 -6.06 -6.02 -6.02 -6.00 -5.99
-5.97 -5.95 -5.94 -5.91 -5.89 -5.88 -5.86 -5.85 -5.83 -5.82
-5.81 -5.80 -5.78 -5.75 -5.73 -5.72 -5.70 -5.70 -5.67 -5.66
-5.63 -5.61 -5.57 -5.55 -5.53 -5.47 -5.44 -5.40 -5.38 -5.33
-5.32 -5.30 -5.29 -5.24 -5.24 -5.12 -5.01 -4.96 -4.91 -4.82
-4.73 -4.61 -4.55 -4.52 -3.11 -2.67 -2.29 -2.17 -2.06 -1.69
-1.61 -1.42 -1.40 -1.07 -0.93 -0.82 -0.64 -0.49 -0.38 -0.24
-0.16 -0.07 0.03 0.06 0.13 0.20 0.34 0.40 0.49 0.53
0.57 0.58 0.63 0.71 0.79 0.83 0.89 0.93 0.97 1.01
1.05 1.09 1.14 1.16 1.23 1.31 1.36 1.39 1.44 1.46
1.53 1.57 1.68 1.72 1.76 1.80 1.87 1.95 1.98 2.04
2.09 2.15 2.19 2.29 2.32 2.38 2.43 2.46 2.48 2.55
2.59 2.63 2.71 2.72 2.74 2.77 2.86 2.93 2.98 3.05
3.13 3.19 3.23 3.28 3.31 3.37 3.43 3.47 3.53 3.57
3.60 3.68 3.71 3.77 3.81 3.86 3.89 3.92 3.95 3.98
4.01 4.05 4.09 4.12 4.13 4.21 4.24 4.26 4.27 4.32
4.34 4.38 4.44 4.50 4.53 4.59 4.67 4.77 4.84 4.90
4.92 4.95 5.03 5.10 5.12 5.15 5.21 5.25 5.31 5.34
5.38 5.40 5.43 5.54 5.60 5.63 5.68 5.71 5.76 5.80
5.87 5.91 5.97 6.02 6.05 6.09 6.13 6.18 6.22 6.25
6.27 6.31 6.38 6.42 6.49 6.54 6.57 6.60 6.66 6.69
6.72 6.75 6.80 6.87 6.89 6.95 7.01 7.08 7.13 7.17
7.21 7.26 7.34 7.39 7.46 7.50 7.54 7.60 7.71 7.75
7.83 7.87 7.89 7.96 7.99 8.04 8.12 8.13 8.19 8.23
8.26 8.33 8.36 8.38 8.43 8.46 8.55 8.60 8.64 8.67
8.71 8.75 8.79 8.84 8.89 8.93 8.96 8.98 9.00 9.04
9.05 9.09 9.10 9.13 9.19 9.23 9.26 9.28 9.35 9.37
9.41 9.43 9.46 9.51 9.54 9.60 9.62 9.65 9.69 9.73
9.78 9.81 9.82 9.89 9.93 10.00 10.06 10.09 10.11 10.15
10.22 10.25 10.28 10.31 10.34 10.40 10.44 10.49 10.55 10.60
10.62 10.65 10.72 10.82 10.85 10.87 10.94 10.98 11.16 11.26
11.32 11.62 11.78 11.79 11.80 11.94 11.96 12.15 12.29 12.33
12.52 12.53 12.59 12.72 12.97 13.32 14.56 15.14 15.18 15.47
15.51 15.78 15.89 16.25 16.27 16.48 16.63 16.67 16.70 17.05
17.20 17.48 17.61 17.67 17.99 18.15 18.28 18.34 18.47 18.63
18.76 19.01 19.04 19.14 19.16 19.29 19.56 19.79 19.86 20.13
20.35 20.36 20.73 20.78 20.90 20.99 21.09 21.17 21.32 21.37
21.50 21.61 21.74 21.88 21.91 22.09 22.20 22.77 22.84 23.08
23.23 23.52 23.58 23.78 24.03 24.24 24.31 24.52 24.61 24.66
24.75 24.92 25.10 25.31 25.51 25.80 25.96 26.19 26.37 26.51
26.91 27.00 27.07 27.20 27.46 27.85 27.90 28.05 28.18 28.23
28.27 28.30 28.41 28.49 28.53 28.57 28.64 28.71 28.81 28.86
28.92 29.04 29.10 29.24 29.28 29.30 29.39 29.47 29.54 29.60
29.63 29.70 29.78 29.82 29.90 29.97 30.01 30.04 30.07 30.17
30.19 30.23 30.25 30.33 30.38 30.42 30.43 30.48 30.52 30.56
30.60 30.64 30.69 30.74 30.76 30.80 30.81 30.85 30.90 30.95
30.99 31.07 31.11 31.12 31.14 31.17 31.19 31.23 31.34 31.34
31.38 31.43 31.44 31.47 31.50 31.52 31.58 31.60 31.62 31.66
31.66 31.70 31.74 31.76 31.81 31.84 31.88 31.90 31.94 31.95
31.99 32.01 32.04 32.06 32.11 32.16 32.19 32.20 32.23 32.26
32.30 32.33 32.37 32.38 32.41 32.44 32.48 32.50 32.52 32.53
32.57 32.63 32.65 32.68 32.70 32.72 32.75 32.78 32.81 32.83
32.86 32.90 32.92 32.94 32.98 33.01 33.05 33.10 33.13 33.14
33.17 33.18 33.23 33.25 33.27 33.29 33.33 33.37 33.39 33.41
33.43 33.46 33.49 33.51 33.52 33.56 33.58 33.61 33.62 33.66
33.68 33.71 33.75 33.78 33.78 33.82 33.85 33.87 33.91 33.92
33.93 33.97 34.01 34.02 34.06 34.08 34.10 34.16 34.17 34.20
34.23 34.26 34.27 34.32 34.34 34.39 34.42 34.46 34.48 34.52
34.54 34.58 34.60 34.62 34.66 34.68 34.72 34.74 34.76 34.80
34.82 34.83 34.88 34.88 34.92 34.95 34.99 35.02 35.05 35.08
35.10 35.13 35.14 35.18 35.19 35.21 35.26 35.29 35.31 35.34
35.37 35.39 35.42 35.46 35.51 35.54 35.59 35.62 35.65 35.69
35.71 35.76 35.80 35.82 35.84 35.89 35.95 35.98 35.99 36.06
36.08 36.11 36.15 36.17 36.21 36.28 36.34 36.36 36.38 36.43
36.47 36.52 36.58 36.62 36.63 36.70 36.74 36.81 36.90 36.95
37.01 37.07 37.20 37.36 37.49 37.61 37.64 37.69 37.73 37.88
37.98 38.04 38.10 38.14 38.22 38.30 38.38 38.49 38.61 38.69
38.78 38.80 38.87 38.93 38.97 39.04 39.07 39.14 39.27 39.47
39.60 39.71 39.83 39.90 39.98 40.01 40.08 40.17 40.25 40.34
40.43 40.50 40.62 40.69 40.87 40.97 41.06 41.19 41.37 41.52
41.57 41.63 41.87 41.94 42.03 42.16 42.32 42.44 42.56 42.64
42.77 42.90 42.99 43.12 43.24 43.31 43.51 43.67 43.75 43.84
44.00 44.12 44.23 44.42 44.45 44.53 44.66 44.79 44.86 44.93
45.01 45.17 45.22 45.31 45.39 45.46 45.56 45.63 45.67 45.77
45.80 45.90 45.98 46.10 46.17 46.22 46.27 46.41 46.46 46.50
46.54 46.62 46.67 46.71 46.75 46.84 46.94 46.99 47.02 47.07
47.13 47.21 47.27 47.36 47.37 47.39 47.46 47.54 47.62 47.65
47.77 47.80 47.81 47.89 47.92 48.00 48.05 48.13 48.22 48.30
48.38 48.43 48.46 48.54 48.59 48.69 48.73 48.75 48.81 48.84
48.90 48.98 49.00 49.12 49.15 49.23 49.29 49.31 49.35 49.41
49.47 49.50 49.57 49.60 49.68 49.70 49.71 49.78 49.80 49.82
49.90 49.94 50.03 50.06 50.11 50.16 50.23 50.26 50.35 50.38
50.45 50.47 50.53 50.59 50.63 50.66 50.70 50.76 50.81 50.82
50.90 50.95 50.98 51.05 51.08 51.13 51.19 51.24 51.26 51.32
51.36 51.45 51.49 51.53 51.59 51.63 51.69 51.75 51.77 51.85
51.88 51.96 52.01 52.03 52.10 52.16 52.22 52.30 52.34 52.44
52.46 52.53 52.58 52.62 52.64 52.71 52.83 52.91 52.95 53.00
53.07 53.11 53.18 53.22 53.26 53.30 53.33 53.46 53.51 53.57
53.62 53.67 53.71 53.79 53.85 53.88 53.99 54.07 54.08 54.14
54.21 54.27 54.28 54.34 54.41 54.45 54.53 54.57 54.65 54.70
54.79 54.83 54.88 54.93 55.08 55.11 55.18 55.23 55.31 55.43
55.49 55.55 55.69 55.71 55.88 55.96 56.10 56.15 56.28 56.41
56.58 56.67 56.78 56.86 57.02 57.18 57.41 57.57 57.63 57.77
57.84 58.01 58.14 58.21 58.36 58.48 58.60 58.73 58.83 58.90
58.97 59.16 59.17 59.28 59.33 59.41 59.49 59.63 59.70 60.00
60.20 60.35 60.54 60.61 60.89 60.95 61.12 61.36 61.51 61.78
61.98 62.22 62.48 62.57 62.75 62.79 62.94 63.02 63.28 63.31
63.53 63.77 63.82 63.96 64.29 64.71 65.14 65.22 65.39 65.78
66.22 66.36 66.55 66.72 66.93 67.15 67.30 67.50 67.61 67.90
68.24 68.55 68.84 69.05 70.25 71.52 71.69 74.97 83.10 83.34
83.42 83.66 83.95 84.03 98.57 99.19 99.29 99.51 99.71 99.93
99.98 100.67 100.74 100.87 101.07 101.16 101.24 101.37 101.56 101.65
101.80 102.04 102.30 102.49 102.57 102.81 102.94 103.07 103.28 103.38
103.56 103.67 103.85 104.10 104.26 104.30 104.40 104.54 104.67 104.75
104.78 104.91 104.99 105.06 105.08 105.23 105.38 105.48 105.54 105.64
105.70 105.76 105.86 105.90 105.96 106.06 106.15 106.23 106.27 106.33
106.34 106.51 106.60 106.69 106.81 106.94 107.01 107.13 107.21 107.30
107.41 107.46 107.53 107.65 107.80 107.93 108.08 108.13 108.27 108.35
108.48 108.51 108.54 108.67 108.72 108.84 108.86 108.96 109.02 109.10
109.21 109.26 109.31 109.42 109.47 109.59 109.64 109.78 109.87 109.95
110.06 110.10 110.24 110.32 110.40 110.49 110.59 110.66 110.77 110.86
110.89 110.96 111.02 111.09 111.20 111.24 111.35 111.37 111.43 111.64
111.72 111.81 111.91 112.07 112.12 112.20 112.27 112.54 112.68 112.78
112.82 112.96 113.29 113.52 113.61 114.97 115.04 115.12 115.24 115.59
115.82 115.89 116.16 116.19 116.29 116.34 116.72 116.86 117.06 117.32
117.62 117.78 117.95 118.09 118.46 118.72 118.88 118.92 119.05 119.16
119.20 119.27 119.35 119.44 119.53 119.65 119.80 119.93 119.97 120.07
120.11 120.20 120.30 120.39 120.49 120.69 120.75 120.87 121.03 121.11
121.14 121.26 121.35 121.50 121.60 121.70 121.76 121.86 121.92 122.08
122.14 122.21 122.36 122.45 122.54 122.62 122.77 122.84 123.04 123.07
123.16 123.29 123.46 123.50 123.62 123.71 123.81 123.91 123.98 124.07
124.11 124.24 124.36 124.44 124.52 124.63 124.72 124.83 124.94 125.05
125.14 125.24 125.40 125.49 125.52 125.63 125.67 125.76 125.81 125.96
126.03 126.14 126.20 126.32 126.39 126.51 126.54 126.58 126.60 126.73
126.86 126.90 126.99 127.02 127.09 127.25 127.35 127.46 127.53 127.55
127.66 127.79 127.83 127.85 127.95 128.08 128.16 128.26 128.32 128.36
128.50 128.57 128.66 128.75 128.77 128.89 128.95 129.14 129.21 129.31
129.39 129.43 129.53 129.58 129.70 129.74 129.79 129.91 129.96 130.02
130.20 130.22 130.33 130.47 130.61 130.82 130.86 130.95 131.01 131.11
131.22 131.24 131.33 131.41 131.54 131.62 131.71 131.85 132.01 132.14
132.20 133.06 133.42 135.45
siesta: Fermi energy = -4.068818 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 = -11967.540361
siesta: Eions = 140253.829175
siesta: Ena = 12242.825019
siesta: Ekin = 113875.973782
siesta: Enl = -83828.918802
siesta: DEna = -245.536057
siesta: DUscf = 54.165306
siesta: DUext = 0.056681
siesta: Exc = -19936.360988
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118091.624332
siesta: Etot = -118091.624234
siesta: FreeEng = -118091.624244
siesta: Final energy (eV):
siesta: Band Struct. = -11967.540361
siesta: Kinetic = 113875.973782
siesta: Hartree = 2163633.773276
siesta: Ext. field = 0.056681
siesta: Exch.-corr. = -19936.360988
siesta: Ion-electron =-4427349.548498
siesta: Ion-ion = 2051684.481514
siesta: Ekinion = 0.000000
siesta: Total = -118091.624234
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.017040 0.002450 0.014670
siesta: 2 -0.003943 0.005565 -0.003934
siesta: 3 -0.002456 -0.020064 0.035035
siesta: 4 -0.009514 -0.003501 0.009066
siesta: 5 0.001351 0.029212 -0.012396
siesta: 6 0.008376 -0.011560 0.009824
siesta: 7 0.008264 0.012853 -0.020660
siesta: 8 0.015174 -0.014927 -0.019536
siesta: 9 0.012391 -0.025698 -0.001445
siesta: 10 0.007330 0.005319 -0.003410
siesta: 11 -0.005493 0.010028 -0.008041
siesta: 12 -0.039136 -0.015454 -0.012931
siesta: 13 -0.000718 -0.015957 0.007775
siesta: 14 -0.003170 0.020896 -0.031017
siesta: 15 0.021756 0.032389 0.018317
siesta: 16 -0.023678 0.004194 -0.000109
siesta: 17 0.011052 -0.004011 0.006168
siesta: 18 -0.002710 0.008081 -0.006049
siesta: 19 -0.002288 -0.011020 0.008135
siesta: 20 0.019410 0.018658 -0.002606
siesta: 21 -0.003203 -0.006000 0.007223
siesta: 22 -0.011938 -0.004380 -0.012003
siesta: 23 0.001558 0.000629 0.004832
siesta: 24 0.002407 -0.001894 0.011288
siesta: 25 0.006987 -0.010163 0.005137
siesta: 26 0.000784 -0.011955 -0.013104
siesta: 27 0.007888 -0.019079 0.003764
siesta: 28 0.000094 -0.004411 -0.006126
siesta: 29 -0.011258 0.005166 0.009449
siesta: 30 -0.002305 0.000776 0.005566
siesta: 31 -0.002989 0.001431 -0.009277
siesta: 32 0.001048 0.006564 0.013411
siesta: 33 0.001085 -0.009941 0.000992
siesta: 34 -0.000081 -0.001901 0.012414
siesta: 35 0.003774 -0.005291 -0.002797
siesta: 36 0.005482 0.001033 -0.009776
siesta: 37 -0.000890 0.008495 0.018931
siesta: 38 -0.001811 0.014297 0.001605
siesta: 39 -0.017689 0.004888 0.006797
siesta: 40 -0.004015 0.000678 -0.004795
siesta: 41 0.004319 0.002764 -0.005602
siesta: 42 0.006545 0.001472 -0.002354
siesta: 43 -0.004282 0.024291 0.003731
siesta: 44 -0.010797 0.001461 -0.002193
siesta: 45 -0.000331 0.006817 0.002885
siesta: 46 -0.004784 -0.003538 -0.005660
siesta: 47 -0.003344 -0.003830 -0.003450
siesta: 48 0.004995 0.012389 -0.011203
siesta: 49 0.009546 0.054827 -0.901440
siesta: 50 -0.000847 -0.051580 0.347218
siesta: 51 -0.062208 0.291854 0.563949
siesta: 52 -0.032386 -0.115660 0.503732
siesta: 53 0.025060 0.288295 0.574959
siesta: 54 0.033667 -0.118726 0.508286
siesta: 55 0.083179 0.347179 0.912970
siesta: 56 -0.065957 -0.175617 0.460755
siesta: 57 -0.087321 0.347936 0.891237
siesta: 58 0.064443 -0.193876 0.395109
siesta: 59 0.005096 0.259617 0.528428
siesta: 60 -0.003039 -0.326356 1.044952
siesta: 61 -0.004845 0.050149 0.051973
siesta: 62 -0.009015 0.055311 -0.080870
siesta: 63 -0.037321 -0.018773 0.144193
siesta: 64 -0.015440 0.012996 -0.303475
siesta: 65 0.051335 -0.019131 0.156293
siesta: 66 0.033936 0.020773 -0.299211
siesta: 67 0.002709 -0.379989 -0.247433
siesta: 68 -0.001326 0.368953 -0.045164
siesta: 69 0.127321 -0.386583 -0.402611
siesta: 70 0.080966 0.373737 -0.146876
siesta: 71 -0.135897 -0.367173 -0.389563
siesta: 72 -0.076905 0.378424 -0.150875
siesta: 73 0.000502 0.014613 -0.055427
siesta: 74 -0.000643 -0.017488 0.199069
siesta: 75 0.013600 0.020856 -0.071749
siesta: 76 0.015844 0.002304 0.140363
siesta: 77 -0.009365 0.019951 -0.077438
siesta: 78 -0.009759 -0.000895 0.133650
siesta: 79 -0.001777 0.089559 0.100944
siesta: 80 0.000502 -0.086827 0.033436
siesta: 81 -0.003115 0.093378 0.112589
siesta: 82 -0.016880 -0.082954 0.049699
siesta: 83 0.004967 0.092403 0.120292
siesta: 84 0.017921 -0.084968 0.056771
siesta: 85 0.007830 -0.039336 0.094313
siesta: 86 0.019688 0.114347 -0.004756
siesta: 87 -0.002498 -0.031292 0.109617
siesta: 88 -0.003069 0.109580 0.010929
siesta: 89 -0.007465 -0.041352 0.099677
siesta: 90 -0.019585 0.113473 0.000924
siesta: 91 0.008859 -0.050736 -0.174286
siesta: 92 0.005710 0.020174 -0.100320
siesta: 93 0.001074 -0.065729 -0.194564
siesta: 94 0.001032 0.015209 -0.114536
siesta: 95 -0.010696 -0.052303 -0.181245
siesta: 96 -0.007267 0.024730 -0.097464
siesta: 97 0.000359 0.040817 0.150034
siesta: 98 0.000968 0.002372 0.186025
siesta: 99 -0.002423 0.042724 0.154194
siesta: 100 -0.003763 0.002647 0.193505
siesta: 101 0.002655 0.041664 0.154204
siesta: 102 0.004468 0.002098 0.193837
siesta: 103 0.002034 -0.006907 0.052296
siesta: 104 0.002107 -0.030948 0.013318
siesta: 105 0.000973 -0.008527 0.044031
siesta: 106 0.000834 -0.031002 0.009120
siesta: 107 -0.002687 -0.007307 0.045076
siesta: 108 -0.001765 -0.030317 0.012673
siesta: 109 -0.001527 -0.171477 -0.160188
siesta: 110 -0.002894 -0.164027 -0.188553
siesta: 111 0.001375 -0.170471 -0.160388
siesta: 112 0.002901 -0.163450 -0.188250
siesta: 113 -0.000929 -0.169471 -0.162634
siesta: 114 -0.000934 -0.162400 -0.192471
siesta: 115 0.002147 0.046566 -0.210515
siesta: 116 0.000178 0.090671 -0.204309
siesta: 117 -0.002896 0.046257 -0.209438
siesta: 118 -0.002024 0.088851 -0.205229
siesta: 119 0.000432 0.044607 -0.209378
siesta: 120 -0.000019 0.088308 -0.201589
siesta: 121 0.000364 0.073872 -0.344399
siesta: 122 0.000649 0.059134 -0.336242
siesta: 123 0.000006 0.075511 -0.338315
siesta: 124 0.000279 0.059622 -0.332437
siesta: 125 -0.000471 0.073314 -0.352312
siesta: 126 -0.000705 0.057786 -0.347569
siesta: 127 0.000000 -0.028884 -0.205413
siesta: 128 0.000198 -0.031362 -0.207036
siesta: 129 0.000034 -0.029468 -0.210314
siesta: 130 -0.000038 -0.031750 -0.209230
siesta: 131 -0.000019 -0.027758 -0.197113
siesta: 132 -0.000228 -0.029743 -0.195430
siesta: 133 0.027728 0.039784 0.015778
siesta: 134 0.013871 -0.007024 0.009354
siesta: ----------------------------------------
siesta: Tot -0.006394 0.585818 -0.021739
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.012706 0.000004 0.000052
siesta: 0.000004 -0.010708 -0.000189
siesta: 0.000052 -0.000189 -0.004956
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00010300 0.00007868 Ry/Bohr**3
siesta: 0.00945666 0.00722420 eV/Ang**3
siesta: 15.15140361 11.57457746 kBar
(Free)E+ p_basis*V_orbitals = -118037.226708
(Free)Eharris+ p_basis*V_orbitals = -118037.226779
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -2.435116
siesta: Electric dipole (Debye) = 0.000000 -0.000000 -6.189451
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.345 O
2 -0.387 O
3 -0.379 O
4 -0.321 O
5 -0.377 O
6 -0.321 O
7 -0.348 O
8 -0.388 O
9 -0.345 O
10 -0.387 O
11 -0.398 O
12 -0.300 O
13 0.425 Zn
14 0.335 Zn
15 0.424 Zn
16 0.336 Zn
17 0.379 Zn
18 0.349 Zn
19 0.351 Zn
20 0.363 Zn
21 0.353 Zn
22 0.363 Zn
23 0.374 Zn
24 0.540 Zn
25 -0.343 O
26 -0.344 O
27 -0.340 O
28 -0.344 O
29 -0.342 O
30 -0.349 O
31 -0.348 O
32 -0.315 O
33 -0.348 O
34 -0.315 O
35 -0.347 O
36 -0.344 O
37 0.324 Zn
38 0.340 Zn
39 0.341 Zn
40 0.340 Zn
41 0.341 Zn
42 0.340 Zn
43 0.353 Zn
44 0.364 Zn
45 0.342 Zn
46 0.375 Zn
47 0.354 Zn
48 0.362 Zn
49 -0.331 O
50 -0.344 O
51 -0.339 O
52 -0.349 O
53 -0.339 O
54 -0.349 O
55 -0.350 O
56 -0.336 O
57 -0.351 O
58 -0.336 O
59 -0.347 O
60 -0.339 O
61 0.330 Zn
62 0.347 Zn
63 0.333 Zn
64 0.333 Zn
65 0.333 Zn
66 0.333 Zn
67 0.344 Zn
68 0.339 Zn
69 0.341 Zn
70 0.340 Zn
71 0.342 Zn
72 0.340 Zn
73 -0.342 O
74 -0.341 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 -0.345 O
82 -0.344 O
83 -0.345 O
84 -0.344 O
85 0.327 Zn
86 0.326 Zn
87 0.327 Zn
88 0.326 Zn
89 0.327 Zn
90 0.327 Zn
91 0.357 Zn
92 0.358 Zn
93 0.357 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 0.382 Al
134 0.381 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.424 O
2 -0.462 O
3 -0.454 O
4 -0.394 O
5 -0.451 O
6 -0.395 O
7 -0.426 O
8 -0.463 O
9 -0.425 O
10 -0.463 O
11 -0.472 O
12 -0.362 O
13 0.496 Zn
14 0.408 Zn
15 0.495 Zn
16 0.410 Zn
17 0.448 Zn
18 0.418 Zn
19 0.425 Zn
20 0.439 Zn
21 0.427 Zn
22 0.439 Zn
23 0.447 Zn
24 0.604 Zn
25 -0.419 O
26 -0.419 O
27 -0.416 O
28 -0.419 O
29 -0.417 O
30 -0.424 O
31 -0.421 O
32 -0.390 O
33 -0.422 O
34 -0.391 O
35 -0.421 O
36 -0.421 O
37 0.400 Zn
38 0.413 Zn
39 0.416 Zn
40 0.416 Zn
41 0.417 Zn
42 0.416 Zn
43 0.427 Zn
44 0.438 Zn
45 0.415 Zn
46 0.447 Zn
47 0.429 Zn
48 0.436 Zn
49 -0.401 O
50 -0.416 O
51 -0.409 O
52 -0.423 O
53 -0.412 O
54 -0.423 O
55 -0.422 O
56 -0.406 O
57 -0.425 O
58 -0.406 O
59 -0.417 O
60 -0.410 O
61 0.404 Zn
62 0.418 Zn
63 0.407 Zn
64 0.406 Zn
65 0.408 Zn
66 0.406 Zn
67 0.416 Zn
68 0.412 Zn
69 0.413 Zn
70 0.412 Zn
71 0.414 Zn
72 0.412 Zn
73 -0.414 O
74 -0.413 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 -0.417 O
82 -0.416 O
83 -0.417 O
84 -0.416 O
85 0.397 Zn
86 0.396 Zn
87 0.396 Zn
88 0.395 Zn
89 0.396 Zn
90 0.395 Zn
91 0.431 Zn
92 0.432 Zn
93 0.431 Zn
94 0.431 Zn
95 0.431 Zn
96 0.432 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 0.063 H
131 0.062 H
132 0.063 H
133 0.505 Al
134 0.504 Al
Dipole moment in unit cell = 0.0000 -0.0000 -6.1895 D
Electric field for dipole correction = -0.000000 0.000000 0.001711 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 532 MB
* Maximum dynamic memory allocated : Node 1 = 531 MB
* Maximum dynamic memory allocated : Node 2 = 445 MB
* Maximum dynamic memory allocated : Node 3 = 442 MB
* Maximum dynamic memory allocated : Node 4 = 523 MB
* Maximum dynamic memory allocated : Node 5 = 538 MB
* Maximum dynamic memory allocated : Node 6 = 438 MB
* Maximum dynamic memory allocated : Node 7 = 438 MB
* Maximum dynamic memory allocated : Node 8 = 526 MB
* Maximum dynamic memory allocated : Node 9 = 533 MB
* Maximum dynamic memory allocated : Node 10 = 437 MB
* Maximum dynamic memory allocated : Node 11 = 437 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 1067736.309 1067736.309 100.00
timer: Setup 1 22.504 22.504 0.00
timer: bands 1 0.012 0.012 0.00
timer: writewave 2 129.103 258.206 0.02
timer: KSV_init 1 0.006 0.006 0.00
timer: IterMD 121 8799.769 1064772.007 99.72
timer: hsparse 121 2.340 283.140 0.03
timer: overlap 121 0.849 102.747 0.01
timer: IterSCF 1967 524.631 1031948.599 96.65
timer: kinefsm 242 0.815 197.163 0.02
timer: nlefsm 242 19.756 4780.872 0.45
timer: DHSCF 2089 111.808 233566.322 21.87
timer: DHSCF1 1 3.212 3.212 0.00
timer: DHSCF2 121 97.277 11770.568 1.10
timer: REORD 21145 0.014 286.568 0.03
timer: POISON 2210 2.777 6136.225 0.57
timer: DHSCF3 2089 102.839 214830.139 20.12
timer: rhoofd 2089 22.739 47500.969 4.45
timer: cellXC 2089 10.718 22389.458 2.10
timer: vmat 2088 39.119 81680.513 7.65
timer: MolMec 242 0.000 0.095 0.00
timer: diagon 1967 393.129 773284.569 72.42
timer: c-eigval 9835 24.256 238555.084 22.34
timer: c-buildHS 9835 0.120 1183.939 0.11
timer: cdiag 19682 30.008 590620.023 55.32
timer: cdiag1 19682 2.130 41923.445 3.93
timer: cdiag2 19682 10.191 200574.608 18.79
timer: cdiag3 19682 16.138 317623.975 29.75
timer: cdiag4 19680 0.757 14894.492 1.39
timer: c-eigvec 9840 35.980 354043.677 33.16
timer: c-buildD 9835 18.373 180702.731 16.92
timer: DHSCF4 121 56.760 6867.964 0.64
timer: dfscf 121 51.771 6264.309 0.59
timer: overfsm 121 0.734 88.807 0.01
timer: pdos 1 2184.844 2184.844 0.20
timer: optical 1 256.023 256.023 0.02
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 89250.995 89250.995 100.00
elaps: Setup 1 1.885 1.885 0.00
elaps: bands 1 0.002 0.002 0.00
elaps: writewave 2 10.805 21.610 0.02
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 121 735.566 89003.515 99.72
elaps: hsparse 121 0.206 24.911 0.03
elaps: overlap 121 0.074 8.919 0.01
elaps: IterSCF 1967 43.851 86253.945 96.64
elaps: kinefsm 242 0.071 17.302 0.02
elaps: nlefsm 242 1.827 442.026 0.50
elaps: DHSCF 2089 9.552 19953.158 22.36
elaps: DHSCF1 1 0.278 0.278 0.00
elaps: DHSCF2 121 8.112 981.518 1.10
elaps: REORD 21145 0.001 24.319 0.03
elaps: POISON 2210 0.232 512.578 0.57
elaps: DHSCF3 2089 8.576 17914.241 20.07
elaps: rhoofd 2089 3.755 7844.430 8.79
elaps: cellXC 2089 0.893 1865.963 2.09
elaps: vmat 2088 3.262 6811.412 7.63
elaps: MolMec 242 0.000 0.008 0.00
elaps: diagon 1967 32.804 64525.730 72.30
elaps: c-eigval 9835 2.023 19893.296 22.29
elaps: c-buildHS 9835 0.011 105.637 0.12
elaps: cdiag 19682 2.489 48979.276 54.88
elaps: cdiag1 19682 0.176 3467.372 3.88
elaps: cdiag2 19682 0.850 16722.739 18.74
elaps: cdiag3 19682 1.346 26500.548 29.69
elaps: cdiag4 19680 0.058 1150.764 1.29
elaps: c-eigvec 9840 2.973 29258.303 32.78
elaps: c-buildD 9835 1.551 15252.238 17.09
elaps: DHSCF4 121 8.670 1049.088 1.18
elaps: dfscf 121 7.950 961.929 1.08
elaps: overfsm 121 0.065 7.864 0.01
elaps: pdos 1 203.569 203.569 0.23
elaps: optical 1 0.001 0.001 0.00
>> End of run: 9-MAY-2017 0:15:18