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 23:24:20
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-4
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
0.316457250 0.499751710 0.410858220 1
0.819005890 0.246611888 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-4
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: 5.83085 10.63256 37.49370 1 133
siesta: 15.09051 5.24684 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
0.31645725 0.49975171 0.41085822 1 133 Al
0.81900589 0.24661189 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 = 172 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12417.172940
siesta: Eions = 140253.829175
siesta: Ena = 12252.789197
siesta: Ekin = 113551.390822
siesta: Enl = -83702.645144
siesta: DEna = -0.003025
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19886.282577
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118178.160040
siesta: Etot = -118038.579902
siesta: FreeEng = -118038.579902
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118178.1600 -118038.5799 -118038.5799 1.8834 -5.8896
timer: Routine,Calls,Time,% = IterSCF 1 720.216 93.71
elaps: Routine,Calls,Wall,% = IterSCF 1 60.345 94.00
Dipole moment in unit cell = -0.0000 0.0000 33.4493 D
Electric field for dipole correction = 0.000000 -0.000000 -0.009245 Ry/Bohr/e
siesta: 2 -118923.2123 -117883.0529 -117883.0529 26.9572 4.5339
Dipole moment in unit cell = -0.0000 0.0000 0.9897 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 3 -118137.1491 -118047.3265 -118047.4511 1.7154 -5.6870
Dipole moment in unit cell = -0.0000 0.0000 2.3724 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000656 Ry/Bohr/e
siesta: 4 -118093.4754 -118053.8146 -118053.8762 1.3097 -4.0881
Dipole moment in unit cell = -0.0000 0.0000 3.1989 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000884 Ry/Bohr/e
siesta: 5 -118111.5093 -118043.4336 -118043.5032 1.0844 -2.3876
Dipole moment in unit cell = -0.0000 0.0000 2.6088 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000721 Ry/Bohr/e
siesta: 6 -118111.2035 -118042.4751 -118042.5641 1.0613 -2.3519
Dipole moment in unit cell = -0.0000 0.0000 1.1242 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 7 -118106.1279 -118041.9773 -118042.0902 0.8287 -2.5065
Dipole moment in unit cell = 0.0000 -0.0000 -0.8842 D
Electric field for dipole correction = -0.000000 0.000000 0.000244 Ry/Bohr/e
siesta: 8 -118105.4325 -118040.3319 -118040.4373 0.7472 -2.7576
Dipole moment in unit cell = 0.0000 -0.0000 -4.1033 D
Electric field for dipole correction = -0.000000 0.000000 0.001134 Ry/Bohr/e
siesta: 9 -118104.6443 -118038.3163 -118038.4106 1.3196 -3.2247
Dipole moment in unit cell = 0.0000 -0.0000 -10.6096 D
Electric field for dipole correction = -0.000000 0.000000 0.002933 Ry/Bohr/e
siesta: 10 -118102.6763 -118037.8632 -118037.9038 0.4921 -3.5661
Dipole moment in unit cell = 0.0000 -0.0000 -13.6321 D
Electric field for dipole correction = -0.000000 0.000000 0.003768 Ry/Bohr/e
siesta: 11 -118111.5579 -118034.1944 -118034.2019 0.5820 -3.6558
Dipole moment in unit cell = 0.0000 -0.0000 -13.8631 D
Electric field for dipole correction = -0.000000 0.000000 0.003832 Ry/Bohr/e
siesta: 12 -118111.4288 -118035.2566 -118035.2752 0.8049 -4.2118
Dipole moment in unit cell = 0.0000 -0.0000 -10.1416 D
Electric field for dipole correction = -0.000000 0.000000 0.002803 Ry/Bohr/e
siesta: 13 -118107.9126 -118035.7172 -118035.7294 0.8225 -5.2898
Dipole moment in unit cell = 0.0000 -0.0000 -4.7236 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 14 -118098.4996 -118038.5411 -118038.5474 0.6659 -4.9130
Dipole moment in unit cell = 0.0000 -0.0000 -3.4386 D
Electric field for dipole correction = -0.000000 0.000000 0.000950 Ry/Bohr/e
siesta: 15 -118096.1608 -118039.4558 -118039.5024 0.6038 -4.8381
Dipole moment in unit cell = 0.0000 -0.0000 -3.9844 D
Electric field for dipole correction = -0.000000 0.000000 0.001101 Ry/Bohr/e
siesta: 16 -118096.1190 -118039.4540 -118039.5369 0.6262 -4.8731
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: 17 -118095.4544 -118039.6831 -118039.7263 0.6324 -4.9675
Dipole moment in unit cell = 0.0000 -0.0000 -11.1054 D
Electric field for dipole correction = -0.000000 0.000000 0.003070 Ry/Bohr/e
siesta: 18 -118089.3066 -118043.4640 -118043.5059 0.5922 -4.8126
Dipole moment in unit cell = 0.0000 -0.0000 -10.7315 D
Electric field for dipole correction = -0.000000 0.000000 0.002966 Ry/Bohr/e
siesta: 19 -118085.8835 -118045.1441 -118045.1441 0.4359 -4.6367
Dipole moment in unit cell = 0.0000 -0.0000 -10.9091 D
Electric field for dipole correction = -0.000000 0.000000 0.003015 Ry/Bohr/e
siesta: 20 -118086.6238 -118045.4161 -118045.4164 0.4915 -4.6872
Dipole moment in unit cell = 0.0000 -0.0000 -9.2700 D
Electric field for dipole correction = -0.000000 0.000000 0.002562 Ry/Bohr/e
siesta: 21 -118085.0087 -118051.7181 -118051.7181 0.4039 -4.8135
Dipole moment in unit cell = 0.0000 -0.0000 -9.2858 D
Electric field for dipole correction = -0.000000 0.000000 0.002567 Ry/Bohr/e
siesta: 22 -118085.5091 -118051.5677 -118051.5715 0.4425 -4.8504
Dipole moment in unit cell = 0.0000 -0.0000 -8.8122 D
Electric field for dipole correction = -0.000000 0.000000 0.002436 Ry/Bohr/e
siesta: 23 -118085.0694 -118051.5850 -118051.5859 0.3797 -4.9005
Dipole moment in unit cell = 0.0000 -0.0000 -8.5444 D
Electric field for dipole correction = -0.000000 0.000000 0.002362 Ry/Bohr/e
siesta: 24 -118084.4134 -118051.8627 -118051.8647 0.3325 -4.8886
Dipole moment in unit cell = 0.0000 -0.0000 -7.8289 D
Electric field for dipole correction = -0.000000 0.000000 0.002164 Ry/Bohr/e
siesta: 25 -118084.3319 -118052.0707 -118052.0823 0.3481 -5.0049
Dipole moment in unit cell = 0.0000 -0.0000 -6.4335 D
Electric field for dipole correction = -0.000000 0.000000 0.001778 Ry/Bohr/e
siesta: 26 -118083.8578 -118052.5181 -118052.5359 0.4457 -5.1484
Dipole moment in unit cell = 0.0000 -0.0000 -7.5099 D
Electric field for dipole correction = -0.000000 0.000000 0.002076 Ry/Bohr/e
siesta: 27 -118083.7527 -118052.7012 -118052.7632 0.3035 -4.9841
Dipole moment in unit cell = 0.0000 -0.0000 -7.0735 D
Electric field for dipole correction = -0.000000 0.000000 0.001955 Ry/Bohr/e
siesta: 28 -118083.4972 -118054.3206 -118054.3592 0.2876 -4.9390
Dipole moment in unit cell = 0.0000 -0.0000 -5.3532 D
Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 29 -118083.0222 -118056.6377 -118056.6610 0.7810 -5.2125
Dipole moment in unit cell = 0.0000 -0.0000 -5.8407 D
Electric field for dipole correction = -0.000000 0.000000 0.001614 Ry/Bohr/e
siesta: 30 -118083.0557 -118055.9510 -118056.0182 0.3096 -5.1464
Dipole moment in unit cell = 0.0000 -0.0000 -5.7358 D
Electric field for dipole correction = -0.000000 0.000000 0.001585 Ry/Bohr/e
siesta: 31 -118083.1058 -118056.7719 -118056.8253 0.2747 -5.0865
Dipole moment in unit cell = 0.0000 -0.0000 -5.6481 D
Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e
siesta: 32 -118083.2860 -118055.9778 -118056.0144 0.2832 -5.1228
Dipole moment in unit cell = 0.0000 -0.0000 -5.4314 D
Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 33 -118083.1178 -118056.4017 -118056.4191 0.2808 -5.1357
Dipole moment in unit cell = 0.0000 -0.0000 -5.4311 D
Electric field for dipole correction = -0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 34 -118082.7268 -118057.1352 -118057.1670 0.7988 -5.1169
Dipole moment in unit cell = 0.0000 -0.0000 -3.8881 D
Electric field for dipole correction = -0.000000 0.000000 0.001075 Ry/Bohr/e
siesta: 35 -118082.8257 -118057.5249 -118057.5797 0.8314 -5.1581
Dipole moment in unit cell = 0.0000 -0.0000 -5.1320 D
Electric field for dipole correction = -0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 36 -118082.3566 -118056.4032 -118056.4813 0.3013 -5.0995
Dipole moment in unit cell = 0.0000 -0.0000 -5.1066 D
Electric field for dipole correction = -0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 37 -118082.2680 -118056.7125 -118056.8059 0.4680 -5.0898
Dipole moment in unit cell = 0.0000 -0.0000 -5.6718 D
Electric field for dipole correction = -0.000000 0.000000 0.001568 Ry/Bohr/e
siesta: 38 -118082.5975 -118057.3072 -118057.4071 0.2751 -5.0480
Dipole moment in unit cell = 0.0000 -0.0000 -6.0081 D
Electric field for dipole correction = -0.000000 0.000000 0.001661 Ry/Bohr/e
siesta: 39 -118082.4758 -118059.4880 -118059.5403 0.2681 -4.9720
Dipole moment in unit cell = 0.0000 -0.0000 -6.0356 D
Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e
siesta: 40 -118082.4522 -118059.3376 -118059.4065 0.2685 -4.9665
Dipole moment in unit cell = 0.0000 -0.0000 -6.1203 D
Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e
siesta: 41 -118082.5839 -118059.0513 -118059.1201 0.2706 -4.9796
Dipole moment in unit cell = 0.0000 -0.0000 -6.1200 D
Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e
siesta: 42 -118082.6750 -118059.0380 -118059.0903 0.2686 -4.9932
Dipole moment in unit cell = 0.0000 -0.0000 -5.9684 D
Electric field for dipole correction = -0.000000 0.000000 0.001650 Ry/Bohr/e
siesta: 43 -118082.6160 -118060.2752 -118060.3246 0.3674 -4.9963
Dipole moment in unit cell = 0.0000 -0.0000 -5.7552 D
Electric field for dipole correction = -0.000000 0.000000 0.001591 Ry/Bohr/e
siesta: 44 -118082.4644 -118060.3780 -118060.4433 0.4589 -4.9962
Dipole moment in unit cell = 0.0000 -0.0000 -5.7819 D
Electric field for dipole correction = -0.000000 0.000000 0.001598 Ry/Bohr/e
siesta: 45 -118082.4819 -118061.2903 -118061.3817 0.4346 -4.9791
Dipole moment in unit cell = 0.0000 -0.0000 -7.0053 D
Electric field for dipole correction = -0.000000 0.000000 0.001936 Ry/Bohr/e
siesta: 46 -118082.3440 -118063.6611 -118063.7540 0.2764 -4.7873
Dipole moment in unit cell = 0.0000 -0.0000 -7.8569 D
Electric field for dipole correction = -0.000000 0.000000 0.002172 Ry/Bohr/e
siesta: 47 -118082.2008 -118069.6506 -118069.7224 0.3920 -4.6266
Dipole moment in unit cell = 0.0000 -0.0000 -7.2540 D
Electric field for dipole correction = -0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 48 -118082.1354 -118069.7117 -118069.7887 0.2714 -4.7321
Dipole moment in unit cell = 0.0000 -0.0000 -7.1924 D
Electric field for dipole correction = -0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 49 -118082.1327 -118070.3297 -118070.4184 0.2659 -4.7407
Dipole moment in unit cell = 0.0000 -0.0000 -7.2409 D
Electric field for dipole correction = -0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 50 -118082.1923 -118072.4898 -118072.5797 0.2885 -4.7287
Dipole moment in unit cell = 0.0000 -0.0000 -7.0328 D
Electric field for dipole correction = -0.000000 0.000000 0.001944 Ry/Bohr/e
siesta: 51 -118082.1590 -118071.5689 -118071.6557 0.3005 -4.7550
Dipole moment in unit cell = 0.0000 -0.0000 -8.1641 D
Electric field for dipole correction = -0.000000 0.000000 0.002257 Ry/Bohr/e
siesta: 52 -118082.2737 -118072.9040 -118072.9885 0.1988 -4.5954
Dipole moment in unit cell = 0.0000 -0.0000 -8.0097 D
Electric field for dipole correction = -0.000000 0.000000 0.002214 Ry/Bohr/e
siesta: 53 -118082.2778 -118073.2911 -118073.3730 0.1972 -4.6222
Dipole moment in unit cell = 0.0000 -0.0000 -8.1187 D
Electric field for dipole correction = -0.000000 0.000000 0.002244 Ry/Bohr/e
siesta: 54 -118082.2642 -118073.7805 -118073.8639 0.1944 -4.5985
Dipole moment in unit cell = 0.0000 -0.0000 -8.0704 D
Electric field for dipole correction = -0.000000 0.000000 0.002231 Ry/Bohr/e
siesta: 55 -118082.1535 -118075.6367 -118075.7243 0.1830 -4.5774
Dipole moment in unit cell = 0.0000 -0.0000 -7.6788 D
Electric field for dipole correction = -0.000000 0.000000 0.002122 Ry/Bohr/e
siesta: 56 -118082.0410 -118076.6681 -118076.7684 0.1744 -4.6079
Dipole moment in unit cell = 0.0000 -0.0000 -7.7652 D
Electric field for dipole correction = -0.000000 0.000000 0.002146 Ry/Bohr/e
siesta: 57 -118082.0610 -118076.9847 -118077.0937 0.1728 -4.5931
Dipole moment in unit cell = 0.0000 -0.0000 -7.0903 D
Electric field for dipole correction = -0.000000 0.000000 0.001960 Ry/Bohr/e
siesta: 58 -118081.9549 -118079.7140 -118079.8146 0.1647 -4.6511
Dipole moment in unit cell = 0.0000 -0.0000 -6.6676 D
Electric field for dipole correction = -0.000000 0.000000 0.001843 Ry/Bohr/e
siesta: 59 -118081.8380 -118079.1091 -118079.2205 0.1823 -4.7058
Dipole moment in unit cell = 0.0000 -0.0000 -6.7190 D
Electric field for dipole correction = -0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 60 -118081.8426 -118078.0886 -118078.2022 0.1179 -4.7123
Dipole moment in unit cell = 0.0000 -0.0000 -6.8828 D
Electric field for dipole correction = -0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 61 -118081.8221 -118077.0559 -118077.1645 0.1344 -4.6882
Dipole moment in unit cell = 0.0000 -0.0000 -6.3996 D
Electric field for dipole correction = -0.000000 0.000000 0.001769 Ry/Bohr/e
siesta: 62 -118081.8209 -118076.7363 -118076.8403 0.1362 -4.7574
Dipole moment in unit cell = 0.0000 -0.0000 -6.9120 D
Electric field for dipole correction = -0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 63 -118081.8538 -118077.5287 -118077.6338 0.1328 -4.6870
Dipole moment in unit cell = 0.0000 -0.0000 -7.1687 D
Electric field for dipole correction = -0.000000 0.000000 0.001981 Ry/Bohr/e
siesta: 64 -118081.8309 -118078.5340 -118078.6382 0.1334 -4.6278
Dipole moment in unit cell = 0.0000 -0.0000 -7.1469 D
Electric field for dipole correction = -0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 65 -118081.8343 -118078.4289 -118078.5308 0.1333 -4.6270
Dipole moment in unit cell = 0.0000 -0.0000 -7.1026 D
Electric field for dipole correction = -0.000000 0.000000 0.001963 Ry/Bohr/e
siesta: 66 -118081.7997 -118078.6396 -118078.7415 0.1210 -4.6433
Dipole moment in unit cell = 0.0000 -0.0000 -6.9299 D
Electric field for dipole correction = -0.000000 0.000000 0.001915 Ry/Bohr/e
siesta: 67 -118081.7606 -118079.4887 -118079.5932 0.0974 -4.6526
Dipole moment in unit cell = 0.0000 -0.0000 -6.9246 D
Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 68 -118081.7675 -118079.6017 -118079.7129 0.0989 -4.6574
Dipole moment in unit cell = 0.0000 -0.0000 -6.9740 D
Electric field for dipole correction = -0.000000 0.000000 0.001928 Ry/Bohr/e
siesta: 69 -118081.7898 -118079.1302 -118079.2430 0.1032 -4.6538
Dipole moment in unit cell = 0.0000 -0.0000 -6.9256 D
Electric field for dipole correction = -0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 70 -118081.7709 -118079.2299 -118079.3421 0.1178 -4.6654
Dipole moment in unit cell = 0.0000 -0.0000 -6.9443 D
Electric field for dipole correction = -0.000000 0.000000 0.001919 Ry/Bohr/e
siesta: 71 -118081.7606 -118080.7761 -118080.8764 0.1002 -4.6572
Dipole moment in unit cell = 0.0000 -0.0000 -6.8086 D
Electric field for dipole correction = -0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 72 -118081.7573 -118081.3084 -118081.4127 0.1026 -4.6602
Dipole moment in unit cell = 0.0000 -0.0000 -6.5243 D
Electric field for dipole correction = -0.000000 0.000000 0.001803 Ry/Bohr/e
siesta: 73 -118081.7412 -118080.3898 -118080.4911 0.1088 -4.7044
Dipole moment in unit cell = 0.0000 -0.0000 -6.5875 D
Electric field for dipole correction = -0.000000 0.000000 0.001821 Ry/Bohr/e
siesta: 74 -118081.7697 -118081.2691 -118081.3702 0.0994 -4.7009
Dipole moment in unit cell = 0.0000 -0.0000 -6.7455 D
Electric field for dipole correction = -0.000000 0.000000 0.001864 Ry/Bohr/e
siesta: 75 -118081.7412 -118081.0014 -118081.1034 0.0998 -4.6726
Dipole moment in unit cell = 0.0000 -0.0000 -6.6915 D
Electric field for dipole correction = -0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 76 -118081.7292 -118081.0137 -118081.1162 0.0961 -4.6790
Dipole moment in unit cell = 0.0000 -0.0000 -6.4351 D
Electric field for dipole correction = -0.000000 0.000000 0.001779 Ry/Bohr/e
siesta: 77 -118081.6980 -118079.4298 -118079.5330 0.0995 -4.7079
Dipole moment in unit cell = 0.0000 -0.0000 -6.3327 D
Electric field for dipole correction = -0.000000 0.000000 0.001750 Ry/Bohr/e
siesta: 78 -118081.6874 -118079.8707 -118079.9738 0.0944 -4.7125
Dipole moment in unit cell = 0.0000 -0.0000 -6.3568 D
Electric field for dipole correction = -0.000000 0.000000 0.001757 Ry/Bohr/e
siesta: 79 -118081.6940 -118079.8971 -118080.0001 0.0915 -4.7009
Dipole moment in unit cell = 0.0000 -0.0000 -6.3131 D
Electric field for dipole correction = -0.000000 0.000000 0.001745 Ry/Bohr/e
siesta: 80 -118081.6752 -118080.3149 -118080.4194 0.0932 -4.7057
Dipole moment in unit cell = 0.0000 -0.0000 -6.0917 D
Electric field for dipole correction = -0.000000 0.000000 0.001684 Ry/Bohr/e
siesta: 81 -118081.6565 -118080.5617 -118080.6665 0.0775 -4.7351
Dipole moment in unit cell = 0.0000 -0.0000 -6.0666 D
Electric field for dipole correction = -0.000000 0.000000 0.001677 Ry/Bohr/e
siesta: 82 -118081.6551 -118080.5051 -118080.6130 0.0780 -4.7385
Dipole moment in unit cell = 0.0000 -0.0000 -6.1786 D
Electric field for dipole correction = -0.000000 0.000000 0.001708 Ry/Bohr/e
siesta: 83 -118081.6644 -118080.4946 -118080.6023 0.0828 -4.7265
Dipole moment in unit cell = 0.0000 -0.0000 -6.1391 D
Electric field for dipole correction = -0.000000 0.000000 0.001697 Ry/Bohr/e
siesta: 84 -118081.6641 -118079.7800 -118079.8865 0.0901 -4.7402
Dipole moment in unit cell = 0.0000 -0.0000 -5.9744 D
Electric field for dipole correction = -0.000000 0.000000 0.001651 Ry/Bohr/e
siesta: 85 -118081.6630 -118080.2716 -118080.3775 0.0818 -4.7612
Dipole moment in unit cell = 0.0000 -0.0000 -6.1620 D
Electric field for dipole correction = -0.000000 0.000000 0.001703 Ry/Bohr/e
siesta: 86 -118081.6575 -118080.0021 -118080.1090 0.0790 -4.7324
Dipole moment in unit cell = 0.0000 -0.0000 -6.0902 D
Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e
siesta: 87 -118081.6588 -118080.3365 -118080.4447 0.0786 -4.7389
Dipole moment in unit cell = 0.0000 -0.0000 -6.0898 D
Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e
siesta: 88 -118081.6568 -118080.4330 -118080.5409 0.0776 -4.7383
Dipole moment in unit cell = 0.0000 -0.0000 -6.3286 D
Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e
siesta: 89 -118081.6684 -118081.0408 -118081.1489 0.0827 -4.6995
Dipole moment in unit cell = 0.0000 -0.0000 -6.1368 D
Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e
siesta: 90 -118081.6592 -118080.5481 -118080.6567 0.0782 -4.7375
Dipole moment in unit cell = 0.0000 -0.0000 -5.8275 D
Electric field for dipole correction = -0.000000 0.000000 0.001611 Ry/Bohr/e
siesta: 91 -118081.6454 -118079.8685 -118079.9766 0.0914 -4.7857
Dipole moment in unit cell = 0.0000 -0.0000 -6.0903 D
Electric field for dipole correction = -0.000000 0.000000 0.001683 Ry/Bohr/e
siesta: 92 -118081.6551 -118080.5482 -118080.6581 0.0781 -4.7355
Dipole moment in unit cell = 0.0000 -0.0000 -6.1199 D
Electric field for dipole correction = -0.000000 0.000000 0.001692 Ry/Bohr/e
siesta: 93 -118081.6651 -118081.1658 -118081.2746 0.0711 -4.7496
Dipole moment in unit cell = 0.0000 -0.0000 -6.1637 D
Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e
siesta: 94 -118081.6763 -118080.7769 -118080.8855 0.0711 -4.7579
Dipole moment in unit cell = 0.0000 -0.0000 -6.1344 D
Electric field for dipole correction = -0.000000 0.000000 0.001696 Ry/Bohr/e
siesta: 95 -118081.6696 -118081.1129 -118081.2212 0.0733 -4.7607
Dipole moment in unit cell = 0.0000 -0.0000 -6.2440 D
Electric field for dipole correction = -0.000000 0.000000 0.001726 Ry/Bohr/e
siesta: 96 -118081.6638 -118081.4903 -118081.6003 0.0743 -4.7385
Dipole moment in unit cell = 0.0000 -0.0000 -6.3283 D
Electric field for dipole correction = -0.000000 0.000000 0.001749 Ry/Bohr/e
siesta: 97 -118081.6622 -118081.1820 -118081.2928 0.0730 -4.7284
Dipole moment in unit cell = 0.0000 -0.0000 -6.2760 D
Electric field for dipole correction = -0.000000 0.000000 0.001735 Ry/Bohr/e
siesta: 98 -118081.6588 -118081.4910 -118081.6019 0.0736 -4.7329
Dipole moment in unit cell = 0.0000 -0.0000 -6.0586 D
Electric field for dipole correction = -0.000000 0.000000 0.001675 Ry/Bohr/e
siesta: 99 -118081.6338 -118082.5435 -118082.6544 0.0723 -4.7492
Dipole moment in unit cell = 0.0000 -0.0000 -6.0260 D
Electric field for dipole correction = -0.000000 0.000000 0.001666 Ry/Bohr/e
siesta: 100 -118081.6372 -118082.0378 -118082.1501 0.0630 -4.7607
Dipole moment in unit cell = 0.0000 -0.0000 -5.9006 D
Electric field for dipole correction = -0.000000 0.000000 0.001631 Ry/Bohr/e
siesta: 101 -118081.6184 -118081.9655 -118082.0761 0.0758 -4.7650
Dipole moment in unit cell = 0.0000 -0.0000 -5.8459 D
Electric field for dipole correction = -0.000000 0.000000 0.001616 Ry/Bohr/e
siesta: 102 -118081.6220 -118081.5151 -118081.6283 0.0717 -4.7803
Dipole moment in unit cell = 0.0000 -0.0000 -5.9715 D
Electric field for dipole correction = -0.000000 0.000000 0.001651 Ry/Bohr/e
siesta: 103 -118081.6291 -118082.0410 -118082.1531 0.0709 -4.7635
Dipole moment in unit cell = 0.0000 -0.0000 -5.9463 D
Electric field for dipole correction = -0.000000 0.000000 0.001644 Ry/Bohr/e
siesta: 104 -118081.6254 -118081.9432 -118082.0554 0.0707 -4.7656
Dipole moment in unit cell = 0.0000 -0.0000 -5.9577 D
Electric field for dipole correction = -0.000000 0.000000 0.001647 Ry/Bohr/e
siesta: 105 -118081.6261 -118081.9329 -118082.0452 0.0701 -4.7641
Dipole moment in unit cell = 0.0000 -0.0000 -5.8597 D
Electric field for dipole correction = -0.000000 0.000000 0.001620 Ry/Bohr/e
siesta: 106 -118081.6260 -118081.5408 -118081.6529 0.0696 -4.7838
Dipole moment in unit cell = 0.0000 -0.0000 -6.0346 D
Electric field for dipole correction = -0.000000 0.000000 0.001668 Ry/Bohr/e
siesta: 107 -118081.6283 -118081.6053 -118081.7172 0.0695 -4.7483
Dipole moment in unit cell = 0.0000 -0.0000 -5.9246 D
Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e
siesta: 108 -118081.6263 -118082.0286 -118082.1407 0.0717 -4.7656
Dipole moment in unit cell = 0.0000 -0.0000 -5.9435 D
Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e
siesta: 109 -118081.6232 -118082.0771 -118082.1890 0.0707 -4.7623
Dipole moment in unit cell = 0.0000 -0.0000 -6.1075 D
Electric field for dipole correction = -0.000000 0.000000 0.001688 Ry/Bohr/e
siesta: 110 -118081.6308 -118082.0800 -118082.1923 0.0810 -4.7363
Dipole moment in unit cell = 0.0000 -0.0000 -5.9449 D
Electric field for dipole correction = -0.000000 0.000000 0.001643 Ry/Bohr/e
siesta: 111 -118081.6243 -118081.9168 -118082.0286 0.0705 -4.7663
Dipole moment in unit cell = 0.0000 -0.0000 -5.9260 D
Electric field for dipole correction = -0.000000 0.000000 0.001638 Ry/Bohr/e
siesta: 112 -118081.6213 -118082.0413 -118082.1542 0.0701 -4.7641
Dipole moment in unit cell = 0.0000 -0.0000 -5.9334 D
Electric field for dipole correction = -0.000000 0.000000 0.001640 Ry/Bohr/e
siesta: 113 -118081.6222 -118082.0321 -118082.1450 0.0701 -4.7642
Dipole moment in unit cell = 0.0000 -0.0000 -5.8076 D
Electric field for dipole correction = -0.000000 0.000000 0.001605 Ry/Bohr/e
siesta: 114 -118081.6144 -118081.5669 -118081.6797 0.0721 -4.7803
Dipole moment in unit cell = 0.0000 -0.0000 -5.7746 D
Electric field for dipole correction = -0.000000 0.000000 0.001596 Ry/Bohr/e
siesta: 115 -118081.6106 -118081.3728 -118081.4859 0.0768 -4.7842
Dipole moment in unit cell = 0.0000 -0.0000 -5.4499 D
Electric field for dipole correction = -0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 116 -118081.6001 -118081.9534 -118082.0666 0.0791 -4.8268
Dipole moment in unit cell = 0.0000 -0.0000 -5.7461 D
Electric field for dipole correction = -0.000000 0.000000 0.001588 Ry/Bohr/e
siesta: 117 -118081.6133 -118081.7068 -118081.8239 0.0773 -4.7879
Dipole moment in unit cell = 0.0000 -0.0000 -5.5934 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 118 -118081.5985 -118081.4161 -118081.5306 0.0642 -4.8085
Dipole moment in unit cell = 0.0000 -0.0000 -5.5722 D
Electric field for dipole correction = -0.000000 0.000000 0.001540 Ry/Bohr/e
siesta: 119 -118081.6008 -118081.6773 -118081.7910 0.0667 -4.8113
Dipole moment in unit cell = 0.0000 -0.0000 -5.5937 D
Electric field for dipole correction = -0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: 120 -118081.5989 -118081.5442 -118081.6573 0.0660 -4.8037
Dipole moment in unit cell = 0.0000 -0.0000 -5.6833 D
Electric field for dipole correction = -0.000000 0.000000 0.001571 Ry/Bohr/e
siesta: 121 -118081.5972 -118081.8400 -118081.9531 0.0712 -4.7893
Dipole moment in unit cell = 0.0000 -0.0000 -5.6894 D
Electric field for dipole correction = -0.000000 0.000000 0.001573 Ry/Bohr/e
siesta: 122 -118081.5976 -118080.8416 -118080.9545 0.0662 -4.7930
Dipole moment in unit cell = 0.0000 -0.0000 -5.6478 D
Electric field for dipole correction = -0.000000 0.000000 0.001561 Ry/Bohr/e
siesta: 123 -118081.6052 -118081.4643 -118081.5781 0.0683 -4.8097
Dipole moment in unit cell = 0.0000 -0.0000 -5.5909 D
Electric field for dipole correction = -0.000000 0.000000 0.001545 Ry/Bohr/e
siesta: 124 -118081.5938 -118081.7973 -118081.9106 0.0653 -4.8001
Dipole moment in unit cell = 0.0000 -0.0000 -5.5431 D
Electric field for dipole correction = -0.000000 0.000000 0.001532 Ry/Bohr/e
siesta: 125 -118081.5904 -118082.2068 -118082.3205 0.0642 -4.8040
Dipole moment in unit cell = 0.0000 -0.0000 -5.5514 D
Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: 126 -118081.5906 -118082.6846 -118082.7992 0.0589 -4.7953
Dipole moment in unit cell = 0.0000 -0.0000 -5.5311 D
Electric field for dipole correction = -0.000000 0.000000 0.001529 Ry/Bohr/e
siesta: 127 -118081.5886 -118082.5514 -118082.6660 0.0618 -4.7984
Dipole moment in unit cell = 0.0000 -0.0000 -5.5056 D
Electric field for dipole correction = -0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 128 -118081.5852 -118082.3063 -118082.4205 0.0683 -4.7989
Dipole moment in unit cell = 0.0000 -0.0000 -5.5159 D
Electric field for dipole correction = -0.000000 0.000000 0.001525 Ry/Bohr/e
siesta: 129 -118081.5883 -118082.5205 -118082.6346 0.0620 -4.7997
Dipole moment in unit cell = 0.0000 -0.0000 -5.4623 D
Electric field for dipole correction = -0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 130 -118081.5882 -118082.9033 -118083.0176 0.0635 -4.8073
Dipole moment in unit cell = 0.0000 -0.0000 -5.5401 D
Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e
siesta: 131 -118081.5881 -118082.6457 -118082.7604 0.0617 -4.7985
Dipole moment in unit cell = 0.0000 -0.0000 -5.5850 D
Electric field for dipole correction = -0.000000 0.000000 0.001544 Ry/Bohr/e
siesta: 132 -118081.5865 -118082.9231 -118083.0377 0.0638 -4.7879
Dipole moment in unit cell = 0.0000 -0.0000 -5.5009 D
Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e
siesta: 133 -118081.5791 -118082.4375 -118082.5516 0.0623 -4.7850
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: 134 -118081.5938 -118081.9575 -118082.0718 0.0635 -4.8061
Dipole moment in unit cell = 0.0000 -0.0000 -5.3540 D
Electric field for dipole correction = -0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 135 -118081.5807 -118082.8776 -118082.9923 0.0697 -4.8174
Dipole moment in unit cell = 0.0000 -0.0000 -5.5408 D
Electric field for dipole correction = -0.000000 0.000000 0.001531 Ry/Bohr/e
siesta: 136 -118081.5866 -118082.4376 -118082.5537 0.0636 -4.7953
Dipole moment in unit cell = 0.0000 -0.0000 -5.4953 D
Electric field for dipole correction = -0.000000 0.000000 0.001519 Ry/Bohr/e
siesta: 137 -118081.5847 -118083.3137 -118083.4281 0.0628 -4.7892
Dipole moment in unit cell = 0.0000 -0.0000 -5.5662 D
Electric field for dipole correction = -0.000000 0.000000 0.001539 Ry/Bohr/e
siesta: 138 -118081.5923 -118082.7907 -118082.9074 0.0613 -4.7910
Dipole moment in unit cell = 0.0000 -0.0000 -5.4508 D
Electric field for dipole correction = -0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 139 -118081.5763 -118082.5379 -118082.6519 0.0681 -4.7912
Dipole moment in unit cell = 0.0000 -0.0000 -5.4936 D
Electric field for dipole correction = -0.000000 0.000000 0.001518 Ry/Bohr/e
siesta: 140 -118081.5780 -118082.7778 -118082.8932 0.0641 -4.7884
Dipole moment in unit cell = 0.0000 -0.0000 -5.5794 D
Electric field for dipole correction = -0.000000 0.000000 0.001542 Ry/Bohr/e
siesta: 141 -118081.5791 -118082.1602 -118082.2757 0.0633 -4.7796
Dipole moment in unit cell = 0.0000 -0.0000 -5.5344 D
Electric field for dipole correction = -0.000000 0.000000 0.001530 Ry/Bohr/e
siesta: 142 -118081.5802 -118082.6763 -118082.7916 0.0739 -4.7849
Dipole moment in unit cell = 0.0000 -0.0000 -5.3166 D
Electric field for dipole correction = -0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 143 -118081.5753 -118082.2477 -118082.3631 0.0525 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.2934 D
Electric field for dipole correction = -0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 144 -118081.5729 -118082.2728 -118082.3878 0.0517 -4.8072
Dipole moment in unit cell = 0.0000 -0.0000 -5.2956 D
Electric field for dipole correction = -0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 145 -118081.5733 -118082.1256 -118082.2405 0.0511 -4.8076
Dipole moment in unit cell = 0.0000 -0.0000 -5.3394 D
Electric field for dipole correction = -0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 146 -118081.5735 -118082.0743 -118082.1890 0.0501 -4.8039
Dipole moment in unit cell = 0.0000 -0.0000 -5.2572 D
Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 147 -118081.5728 -118081.9573 -118082.0719 0.0527 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0655 D
Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 148 -118081.5723 -118082.5535 -118082.6686 0.0521 -4.8321
Dipole moment in unit cell = 0.0000 -0.0000 -5.2309 D
Electric field for dipole correction = -0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 149 -118081.5811 -118082.7360 -118082.8542 0.0503 -4.8056
Dipole moment in unit cell = 0.0000 -0.0000 -5.2507 D
Electric field for dipole correction = -0.000000 0.000000 0.001451 Ry/Bohr/e
siesta: 150 -118081.5725 -118082.3017 -118082.4166 0.0510 -4.8165
Dipole moment in unit cell = 0.0000 -0.0000 -5.1754 D
Electric field for dipole correction = -0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 151 -118081.5712 -118081.7505 -118081.8663 0.0582 -4.8309
Dipole moment in unit cell = 0.0000 -0.0000 -5.3252 D
Electric field for dipole correction = -0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: 152 -118081.5710 -118082.1578 -118082.2736 0.0502 -4.8000
Dipole moment in unit cell = 0.0000 -0.0000 -5.3621 D
Electric field for dipole correction = -0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 153 -118081.5687 -118082.4912 -118082.6067 0.0594 -4.7930
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: 154 -118081.5719 -118082.2083 -118082.3237 0.0507 -4.8062
Dipole moment in unit cell = 0.0000 -0.0000 -5.3218 D
Electric field for dipole correction = -0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 155 -118081.5727 -118081.8799 -118081.9953 0.0495 -4.8070
Dipole moment in unit cell = 0.0000 -0.0000 -5.2890 D
Electric field for dipole correction = -0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 156 -118081.5720 -118082.2341 -118082.3498 0.0535 -4.8126
Dipole moment in unit cell = 0.0000 -0.0000 -5.3129 D
Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e
siesta: 157 -118081.5692 -118082.2626 -118082.3793 0.0469 -4.7936
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: 158 -118081.5686 -118082.1887 -118082.3034 0.0479 -4.7976
Dipole moment in unit cell = 0.0000 -0.0000 -5.3456 D
Electric field for dipole correction = -0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: 159 -118081.5706 -118082.2838 -118082.3988 0.0460 -4.7928
Dipole moment in unit cell = 0.0000 -0.0000 -5.0958 D
Electric field for dipole correction = -0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 160 -118081.5719 -118082.7589 -118082.8734 0.0409 -4.8083
Dipole moment in unit cell = 0.0000 -0.0000 -5.1242 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 161 -118081.5733 -118082.7406 -118082.8567 0.0415 -4.8023
Dipole moment in unit cell = 0.0000 -0.0000 -5.0969 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 162 -118081.5716 -118082.6960 -118082.8112 0.0404 -4.8090
Dipole moment in unit cell = 0.0000 -0.0000 -5.0347 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 163 -118081.5754 -118082.9224 -118083.0383 0.0426 -4.8222
Dipole moment in unit cell = 0.0000 -0.0000 -5.1595 D
Electric field for dipole correction = -0.000000 0.000000 0.001426 Ry/Bohr/e
siesta: 164 -118081.5697 -118082.9581 -118083.0741 0.0402 -4.7975
Dipole moment in unit cell = 0.0000 -0.0000 -5.0670 D
Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 165 -118081.5660 -118082.6630 -118082.7788 0.0482 -4.8041
Dipole moment in unit cell = 0.0000 -0.0000 -5.1081 D
Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 166 -118081.5695 -118082.7599 -118082.8761 0.0426 -4.8041
Dipole moment in unit cell = 0.0000 -0.0000 -4.8893 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 167 -118081.5673 -118083.2517 -118083.3678 0.0484 -4.8214
Dipole moment in unit cell = 0.0000 -0.0000 -4.9579 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 168 -118081.5651 -118083.2770 -118083.3951 0.0499 -4.8193
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: 169 -118081.5582 -118083.6431 -118083.7604 0.0416 -4.8288
Dipole moment in unit cell = 0.0000 -0.0000 -5.1143 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 170 -118081.5592 -118083.3762 -118083.4966 0.0432 -4.8195
Dipole moment in unit cell = 0.0000 -0.0000 -4.9070 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 171 -118081.5559 -118083.0739 -118083.1921 0.0427 -4.8353
Dipole moment in unit cell = 0.0000 -0.0000 -5.0317 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 172 -118081.5554 -118082.7666 -118082.8877 0.0454 -4.8324
Dipole moment in unit cell = 0.0000 -0.0000 -5.0842 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 173 -118081.5576 -118082.6251 -118082.7450 0.0484 -4.8246
Dipole moment in unit cell = 0.0000 -0.0000 -5.0007 D
Electric field for dipole correction = -0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 174 -118081.5590 -118082.8102 -118082.9288 0.0495 -4.8394
Dipole moment in unit cell = 0.0000 -0.0000 -5.1150 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 175 -118081.5590 -118083.2021 -118083.3212 0.0480 -4.8211
Dipole moment in unit cell = 0.0000 -0.0000 -5.0667 D
Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 176 -118081.5582 -118082.8031 -118082.9217 0.0483 -4.8297
Dipole moment in unit cell = 0.0000 -0.0000 -5.0324 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 177 -118081.5576 -118082.7860 -118082.9048 0.0482 -4.8336
Dipole moment in unit cell = 0.0000 -0.0000 -4.9895 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: 178 -118081.5583 -118082.3593 -118082.4786 0.0497 -4.8412
Dipole moment in unit cell = 0.0000 -0.0000 -5.0755 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 179 -118081.5645 -118081.9438 -118082.0636 0.0431 -4.8339
Dipole moment in unit cell = 0.0000 -0.0000 -5.0488 D
Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 180 -118081.5706 -118082.1223 -118082.2406 0.0328 -4.8352
Dipole moment in unit cell = 0.0000 -0.0000 -5.0691 D
Electric field for dipole correction = -0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 181 -118081.5726 -118081.9470 -118082.0657 0.0326 -4.8359
Dipole moment in unit cell = 0.0000 -0.0000 -5.0796 D
Electric field for dipole correction = -0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 182 -118081.5602 -118081.2942 -118081.4126 0.0396 -4.8288
Dipole moment in unit cell = 0.0000 -0.0000 -5.0857 D
Electric field for dipole correction = -0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 183 -118081.5604 -118081.0106 -118081.1288 0.0415 -4.8240
Dipole moment in unit cell = 0.0000 -0.0000 -5.1184 D
Electric field for dipole correction = -0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 184 -118081.5602 -118081.0161 -118081.1345 0.0344 -4.8169
Dipole moment in unit cell = 0.0000 -0.0000 -5.1294 D
Electric field for dipole correction = -0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 185 -118081.5577 -118080.8368 -118080.9554 0.0363 -4.8118
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: 186 -118081.5554 -118080.1827 -118080.3007 0.0446 -4.8176
Dipole moment in unit cell = 0.0000 -0.0000 -5.0959 D
Electric field for dipole correction = -0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 187 -118081.5559 -118080.1979 -118080.3153 0.0450 -4.8169
Dipole moment in unit cell = 0.0000 -0.0000 -5.1460 D
Electric field for dipole correction = -0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 188 -118081.5575 -118080.4490 -118080.5665 0.0387 -4.8072
Dipole moment in unit cell = 0.0000 -0.0000 -5.1413 D
Electric field for dipole correction = -0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 189 -118081.5578 -118080.4403 -118080.5580 0.0369 -4.8083
Dipole moment in unit cell = 0.0000 -0.0000 -5.0622 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 190 -118081.5557 -118080.3626 -118080.4806 0.0299 -4.8203
Dipole moment in unit cell = 0.0000 -0.0000 -5.0268 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 191 -118081.5528 -118080.4393 -118080.5582 0.0232 -4.8226
Dipole moment in unit cell = 0.0000 -0.0000 -5.0314 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 192 -118081.5530 -118080.5834 -118080.7022 0.0189 -4.8201
Dipole moment in unit cell = 0.0000 -0.0000 -5.0297 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 193 -118081.5504 -118080.6385 -118080.7570 0.0191 -4.8174
Dipole moment in unit cell = 0.0000 -0.0000 -5.0462 D
Electric field for dipole correction = -0.000000 0.000000 0.001395 Ry/Bohr/e
siesta: 194 -118081.5490 -118080.5787 -118080.6966 0.0272 -4.8175
Dipole moment in unit cell = 0.0000 -0.0000 -5.0335 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 195 -118081.5486 -118080.5650 -118080.6823 0.0282 -4.8203
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: 196 -118081.5481 -118080.7582 -118080.8756 0.0215 -4.8157
Dipole moment in unit cell = 0.0000 -0.0000 -5.0731 D
Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 197 -118081.5479 -118080.7789 -118080.8966 0.0195 -4.8156
Dipole moment in unit cell = 0.0000 -0.0000 -5.0146 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 198 -118081.5483 -118080.6375 -118080.7551 0.0150 -4.8269
Dipole moment in unit cell = 0.0000 -0.0000 -5.0163 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 199 -118081.5483 -118080.6097 -118080.7267 0.0160 -4.8270
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: 200 -118081.5480 -118080.4777 -118080.5947 0.0116 -4.8264
Dipole moment in unit cell = 0.0000 -0.0000 -5.0240 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 201 -118081.5480 -118080.4642 -118080.5814 0.0116 -4.8262
Dipole moment in unit cell = 0.0000 -0.0000 -5.0160 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 202 -118081.5478 -118080.5689 -118080.6861 0.0105 -4.8237
Dipole moment in unit cell = 0.0000 -0.0000 -5.0151 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 203 -118081.5478 -118080.5764 -118080.6931 0.0099 -4.8233
Dipole moment in unit cell = 0.0000 -0.0000 -5.0244 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 204 -118081.5474 -118080.6129 -118080.7295 0.0113 -4.8206
Dipole moment in unit cell = 0.0000 -0.0000 -5.0533 D
Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 205 -118081.5471 -118080.7506 -118080.8670 0.0128 -4.8121
Dipole moment in unit cell = 0.0000 -0.0000 -5.0627 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 206 -118081.5471 -118080.7849 -118080.9013 0.0130 -4.8091
Dipole moment in unit cell = 0.0000 -0.0000 -5.0557 D
Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 207 -118081.5473 -118080.7745 -118080.8908 0.0105 -4.8086
Dipole moment in unit cell = 0.0000 -0.0000 -5.0386 D
Electric field for dipole correction = -0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: 208 -118081.5471 -118080.7774 -118080.8937 0.0104 -4.8113
Dipole moment in unit cell = 0.0000 -0.0000 -5.0178 D
Electric field for dipole correction = -0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 209 -118081.5469 -118080.7958 -118080.9122 0.0099 -4.8147
Dipole moment in unit cell = 0.0000 -0.0000 -5.0235 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 210 -118081.5465 -118080.9504 -118081.0669 0.0079 -4.8134
Dipole moment in unit cell = 0.0000 -0.0000 -5.0461 D
Electric field for dipole correction = -0.000000 0.000000 0.001395 Ry/Bohr/e
siesta: 211 -118081.5465 -118080.9606 -118081.0773 0.0057 -4.8120
Dipole moment in unit cell = 0.0000 -0.0000 -5.0658 D
Electric field for dipole correction = -0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 212 -118081.5465 -118081.0067 -118081.1233 0.0052 -4.8102
Dipole moment in unit cell = 0.0000 -0.0000 -5.0570 D
Electric field for dipole correction = -0.000000 0.000000 0.001398 Ry/Bohr/e
siesta: 213 -118081.5463 -118081.0619 -118081.1785 0.0064 -4.8104
Dipole moment in unit cell = 0.0000 -0.0000 -5.0507 D
Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 214 -118081.5462 -118081.0802 -118081.1968 0.0057 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -5.0434 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 215 -118081.5463 -118081.0857 -118081.2024 0.0040 -4.8124
Dipole moment in unit cell = 0.0000 -0.0000 -5.0436 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 216 -118081.5463 -118081.1820 -118081.2987 0.0051 -4.8107
Dipole moment in unit cell = 0.0000 -0.0000 -5.0515 D
Electric field for dipole correction = -0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 217 -118081.5461 -118081.2613 -118081.3779 0.0048 -4.8093
Dipole moment in unit cell = 0.0000 -0.0000 -5.0436 D
Electric field for dipole correction = -0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 218 -118081.5461 -118081.2657 -118081.3823 0.0040 -4.8101
Dipole moment in unit cell = 0.0000 -0.0000 -5.0315 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 219 -118081.5461 -118081.3425 -118081.4592 0.0032 -4.8117
Dipole moment in unit cell = 0.0000 -0.0000 -5.0314 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 220 -118081.5461 -118081.3522 -118081.4690 0.0029 -4.8116
Dipole moment in unit cell = 0.0000 -0.0000 -5.0277 D
Electric field for dipole correction = -0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 221 -118081.5462 -118081.4044 -118081.5211 0.0022 -4.8119
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: 222 -118081.5461 -118081.4238 -118081.5405 0.0017 -4.8119
Dipole moment in unit cell = 0.0000 -0.0000 -5.0255 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 223 -118081.5462 -118081.4480 -118081.5648 0.0009 -4.8120
Dipole moment in unit cell = 0.0000 -0.0000 -5.0237 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 224 -118081.5462 -118081.4513 -118081.5681 0.0009 -4.8122
Dipole moment in unit cell = 0.0000 -0.0000 -5.0215 D
Electric field for dipole correction = -0.000000 0.000000 0.001388 Ry/Bohr/e
siesta: 225 -118081.5462 -118081.4676 -118081.5843 0.0008 -4.8128
Dipole moment in unit cell = 0.0000 -0.0000 -5.0251 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 226 -118081.5461 -118081.5093 -118081.6261 0.0005 -4.8122
Dipole moment in unit cell = 0.0000 -0.0000 -5.0259 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: E_KS(eV) = -118081.5157
siesta: E_KS - E_eggbox = -118081.5157
siesta: Atomic forces (eV/Ang):
1 -0.947321 0.556349 1.111667
2 0.010796 -0.020031 0.098775
3 -0.976149 0.523049 1.426890
4 0.099857 -0.083316 0.092841
5 0.968511 0.530345 1.400070
6 -0.073792 -0.082497 0.101406
7 0.013978 -0.979615 1.218040
8 0.002480 0.088088 0.132269
9 0.967989 0.578846 1.141118
10 -0.008209 -0.018481 0.100955
11 0.000908 0.112252 0.157205
12 0.008121 -1.229217 1.113627
13 -0.756290 0.482902 -1.141085
14 0.022185 -0.042482 -0.051360
15 0.770583 0.551173 -1.174233
16 -0.026155 -0.075005 -0.056248
17 0.003734 -0.436023 -0.451273
18 0.005756 0.346732 -0.131947
19 -0.619802 -0.332225 -0.202542
20 0.330174 0.214313 -0.378448
21 0.626581 -0.337484 -0.203991
22 -0.350780 0.212302 -0.403700
23 -0.010581 -1.221578 -1.241766
24 0.021900 0.590899 -0.184843
25 -0.040275 0.045769 0.232530
26 -0.003497 -0.007203 -0.031701
27 0.040756 0.042308 0.237876
28 0.003320 -0.011922 -0.034098
29 0.001671 0.050482 0.150301
30 -0.002044 -0.089358 0.048329
31 0.049529 0.083179 0.063665
32 -0.037028 -0.012328 0.131527
33 -0.071160 0.076134 0.071134
34 0.051758 -0.026325 0.125279
35 0.005070 0.070357 0.116893
36 0.006144 -0.072327 0.077515
37 0.004435 0.040588 -0.133003
38 -0.002502 0.002894 -0.011909
39 -0.020483 -0.008629 -0.118807
40 -0.022919 0.011914 -0.013385
41 0.014531 -0.027390 -0.126958
42 0.023691 0.010599 -0.017628
43 0.001025 -0.068244 -0.105816
44 0.038903 0.028827 -0.041605
45 0.020875 -0.076441 -0.020723
46 0.005151 0.036782 -0.106892
47 0.003912 -0.061781 -0.117103
48 -0.062121 0.055473 -0.048112
49 -0.001052 -0.033125 0.354527
50 -0.000515 -0.017111 0.180380
51 -0.006378 0.002776 0.154666
52 0.046878 -0.032756 0.291687
53 0.007738 -0.001175 0.152890
54 -0.045277 -0.039620 0.291065
55 -0.009301 0.042724 0.442076
56 -0.018065 -0.018341 0.384521
57 0.004324 0.038027 0.384848
58 0.015262 -0.030061 0.326700
59 -0.001276 0.004614 0.311937
60 -0.001453 0.008560 0.146491
61 -0.010696 0.033088 0.125970
62 -0.007433 0.019297 0.093088
63 0.027072 0.031345 0.099362
64 0.054789 0.010300 0.045219
65 -0.007913 0.028333 0.104369
66 -0.040353 0.009102 0.051775
67 -0.001461 -0.050206 -0.047810
68 -0.000419 0.028153 -0.085916
69 -0.013397 -0.060409 -0.052906
70 -0.009767 -0.020296 -0.020007
71 0.018534 -0.056299 -0.060827
72 0.012885 -0.014447 -0.024601
73 0.001286 0.003048 -0.060639
74 -0.000690 0.007146 -0.045689
75 0.000028 0.002853 -0.052369
76 -0.004525 0.009516 -0.027665
77 0.003180 0.002168 -0.056874
78 0.010070 0.007491 -0.037019
79 0.000349 0.008120 -0.002013
80 0.000346 -0.011335 0.003696
81 0.003104 0.008046 -0.016292
82 0.003244 -0.003104 -0.006093
83 -0.000726 0.007857 -0.010651
84 -0.002045 -0.005319 0.000540
85 -0.000780 0.032366 0.105670
86 -0.003027 0.037074 0.097678
87 -0.002113 0.035364 0.107006
88 -0.003730 0.035618 0.089757
89 0.000778 0.030639 0.112520
90 0.003771 0.036583 0.103773
91 -0.002470 -0.019822 -0.093266
92 -0.003275 -0.013225 -0.102024
93 0.000580 -0.018275 -0.094978
94 0.000961 -0.014692 -0.099725
95 0.000959 -0.022440 -0.101341
96 0.001789 -0.008308 -0.098880
97 0.000230 0.023122 0.152670
98 0.001021 0.021210 0.155800
99 0.000173 0.023334 0.152867
100 0.001027 0.021672 0.154690
101 0.000103 0.022182 0.152587
102 -0.000429 0.021021 0.155129
103 0.002082 -0.016592 0.012495
104 0.002124 -0.018632 0.012706
105 -0.001673 -0.016040 0.012135
106 -0.001451 -0.018208 0.011432
107 -0.000051 -0.014946 0.013250
108 0.000493 -0.017447 0.015043
109 0.000144 -0.171115 -0.168004
110 0.000562 -0.169607 -0.170732
111 -0.000172 -0.170152 -0.168289
112 -0.000555 -0.169013 -0.170289
113 -0.001028 -0.169703 -0.168938
114 -0.000916 -0.169976 -0.169946
115 -0.000759 0.069352 -0.202837
116 -0.001475 0.070912 -0.202951
117 -0.000020 0.068981 -0.201628
118 -0.000399 0.069144 -0.203868
119 0.000478 0.066537 -0.203999
120 0.000016 0.070670 -0.203124
121 -0.000168 0.067551 -0.342010
122 -0.000342 0.066493 -0.339196
123 0.000024 0.068358 -0.336532
124 0.000275 0.067430 -0.335943
125 0.000027 0.066932 -0.349930
126 0.000273 0.065169 -0.350528
127 -0.000024 -0.030017 -0.205719
128 0.000014 -0.030642 -0.208041
129 0.000040 -0.030910 -0.210664
130 -0.000040 -0.031118 -0.210217
131 -0.000002 -0.028894 -0.197416
132 -0.000040 -0.029024 -0.196432
133 0.005677 0.041352 -2.354628
134 -0.009720 -0.102958 -0.692619
----------------------------------------
Tot 0.108525 -0.361074 -1.398315
----------------------------------------
Max 2.354628
Res 0.300707 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.354628 constrained
Stress-tensor-Voigt (kbar): -20.80 -20.29 -8.56 -0.01 -0.26 -0.02
(Free)E + p*V (eV/cell) -118026.8824
Target enthalpy (eV/cell) -118081.6324
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 2.568 1.570 0.003 0.191 0.306 0.195 0.021 0.030 0.020
0.044 0.049 0.044 0.049 0.045
134 2.690 1.689 0.005 0.194 0.288 0.201 0.021 0.032 0.022
0.044 0.050 0.047 0.051 0.046
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.724 1.855 -0.032 1.713 1.726 1.699 -0.088 -0.090 -0.086
0.006 0.005 0.004 0.006 0.007
2 6.748 1.845 -0.026 1.655 1.910 1.630 -0.078 -0.140 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.751 1.856 -0.038 1.689 1.805 1.681 -0.084 -0.104 -0.085
0.007 0.006 0.004 0.006 0.008
4 6.754 1.848 -0.028 1.656 1.891 1.655 -0.079 -0.139 -0.077
0.007 0.006 0.004 0.006 0.006
5 6.751 1.856 -0.037 1.689 1.807 1.679 -0.084 -0.104 -0.085
0.007 0.006 0.004 0.006 0.008
6 6.755 1.847 -0.028 1.656 1.891 1.655 -0.079 -0.139 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.752 1.856 -0.037 1.668 1.824 1.687 -0.085 -0.110 -0.080
0.008 0.006 0.003 0.006 0.007
8 6.753 1.845 -0.027 1.661 1.905 1.635 -0.078 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
9 6.724 1.854 -0.031 1.713 1.725 1.700 -0.089 -0.089 -0.086
0.006 0.005 0.004 0.006 0.007
10 6.749 1.845 -0.026 1.656 1.910 1.630 -0.078 -0.140 -0.076
0.006 0.006 0.003 0.006 0.007
11 6.766 1.849 -0.030 1.651 1.898 1.667 -0.078 -0.141 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.727 1.858 -0.033 1.680 1.741 1.716 -0.084 -0.092 -0.088
0.008 0.006 0.004 0.005 0.006
25 6.799 1.857 -0.039 1.750 1.757 1.747 -0.101 -0.106 -0.098
0.006 0.007 0.005 0.007 0.006
26 6.799 1.860 -0.041 1.752 1.756 1.746 -0.100 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.800 1.857 -0.039 1.750 1.757 1.747 -0.101 -0.106 -0.098
0.006 0.007 0.005 0.007 0.006
28 6.799 1.860 -0.041 1.752 1.756 1.746 -0.100 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.818 1.858 -0.043 1.762 1.761 1.761 -0.105 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
30 6.790 1.859 -0.039 1.749 1.746 1.746 -0.098 -0.106 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.041 1.748 1.762 1.749 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.816 1.858 -0.043 1.761 1.759 1.759 -0.104 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
33 6.803 1.859 -0.041 1.748 1.762 1.749 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
34 6.816 1.858 -0.043 1.762 1.759 1.759 -0.104 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
35 6.806 1.858 -0.041 1.746 1.770 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.007 0.007
36 6.802 1.859 -0.041 1.750 1.763 1.746 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
49 6.817 1.855 -0.041 1.763 1.757 1.761 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 1.855 -0.042 1.767 1.755 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.041 1.766 1.754 1.761 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.756 1.763 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.856 -0.041 1.759 1.761 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.814 1.855 -0.041 1.756 1.762 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.816 1.855 -0.041 1.760 1.760 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.759 1.763 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.824 1.856 -0.043 1.765 1.760 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 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.770 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 1.764 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 1.764 1.750 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.160 0.297 0.280 1.967 1.979 1.963 1.977 1.966 0.008
0.006 0.008 0.006 0.009 0.225 0.242 0.226
14 11.133 0.316 0.252 1.948 1.975 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.234 0.237 0.232
15 11.159 0.294 0.282 1.967 1.979 1.963 1.977 1.966 0.008
0.006 0.008 0.006 0.009 0.225 0.243 0.226
16 11.134 0.317 0.252 1.949 1.975 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.234 0.237 0.232
17 11.164 0.296 0.277 1.973 1.970 1.964 1.979 1.965 0.008
0.007 0.008 0.006 0.007 0.239 0.238 0.224
18 11.138 0.337 0.236 1.952 1.978 1.964 1.978 1.960 0.010
0.008 0.010 0.008 0.011 0.217 0.233 0.235
19 11.132 0.317 0.245 1.960 1.976 1.965 1.977 1.957 0.009
0.008 0.010 0.008 0.010 0.231 0.236 0.222
20 11.160 0.298 0.275 1.967 1.977 1.965 1.972 1.969 0.007
0.007 0.009 0.007 0.008 0.227 0.237 0.235
21 11.132 0.317 0.245 1.960 1.976 1.965 1.977 1.957 0.009
0.008 0.010 0.008 0.010 0.231 0.237 0.222
22 11.160 0.298 0.276 1.968 1.977 1.965 1.972 1.969 0.007
0.007 0.008 0.007 0.008 0.226 0.237 0.236
23 11.146 0.265 0.301 1.966 1.972 1.961 1.979 1.959 0.010
0.007 0.008 0.007 0.009 0.237 0.244 0.221
24 11.141 0.322 0.245 1.960 1.978 1.964 1.975 1.958 0.009
0.007 0.010 0.008 0.010 0.220 0.237 0.238
37 11.179 0.359 0.225 1.974 1.979 1.973 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
38 11.167 0.343 0.233 1.972 1.978 1.971 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.231 0.225 0.231
39 11.168 0.335 0.237 1.974 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.233
40 11.176 0.356 0.226 1.972 1.978 1.972 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.232
41 11.168 0.334 0.237 1.974 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.233
42 11.176 0.356 0.227 1.972 1.978 1.972 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.232
43 11.180 0.360 0.224 1.974 1.978 1.974 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.223 0.235
44 11.174 0.351 0.230 1.973 1.978 1.973 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.231
45 11.173 0.349 0.230 1.974 1.978 1.973 1.978 1.972 0.006
0.006 0.007 0.006 0.006 0.229 0.225 0.234
46 11.171 0.338 0.236 1.973 1.978 1.971 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.234 0.227 0.232
47 11.179 0.358 0.225 1.974 1.978 1.973 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.223 0.235
48 11.173 0.350 0.230 1.973 1.978 1.973 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 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 0.007 0.005 0.006 0.231 0.228 0.233
62 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 0.229 0.233
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 0.324 0.241 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 0.233 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 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 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
70 11.172 0.342 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 1.974 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 11.170 0.321 0.244 1.975 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
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 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 = 246 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.47612818 0.42223114 0.37850943 2 1 O
0.48341505 0.91878813 0.37460491 2 2 O
0.98326530 0.17072966 0.37637253 2 3 O
0.98495172 0.67001148 0.37538170 2 4 O
0.65208328 0.17077806 0.37638288 2 5 O
0.64999188 0.67000263 0.37527739 2 6 O
0.81760974 0.42009391 0.37665819 2 7 O
0.81761636 0.92110982 0.37457399 2 8 O
0.15893996 0.42213285 0.37851240 2 9 O
0.15190465 0.91882247 0.37471046 2 10 O
0.31770519 0.16695737 0.37612277 2 11 O
0.31752960 0.65979218 0.37942036 2 12 O
0.64854867 0.33878225 0.36739034 3 13 Zn
0.65122392 0.83688000 0.36573355 3 14 Zn
0.98665061 0.33876519 0.36736786 3 15 Zn
0.98415616 0.83693127 0.36577467 3 16 Zn
0.31769616 0.32892470 0.36380067 3 17 Zn
0.31761820 0.83015946 0.36765896 3 18 Zn
0.48366611 0.08608505 0.36573061 3 19 Zn
0.48659263 0.58788267 0.36359857 3 20 Zn
0.15181489 0.08602323 0.36574312 3 21 Zn
0.14847773 0.58797750 0.36363585 3 22 Zn
0.81759438 0.08631390 0.36530707 3 23 Zn
0.81753959 0.58873601 0.36577865 3 24 Zn
0.65016608 0.33041229 0.32394329 2 25 O
0.65089783 0.82933790 0.32245563 2 26 O
0.98522988 0.33055512 0.32396623 2 27 O
0.98453974 0.82938817 0.32252089 2 28 O
0.31769067 0.32972739 0.32200146 2 29 O
0.31767335 0.82694130 0.32373048 2 30 O
0.48458397 0.08094149 0.32229437 2 31 O
0.48326567 0.58025818 0.32172397 2 32 O
0.15099187 0.08086130 0.32232695 2 33 O
0.15211072 0.58021894 0.32178865 2 34 O
0.81760484 0.08131903 0.32231586 2 35 O
0.81756242 0.58007806 0.32239742 2 36 O
0.81767366 0.41189040 0.30968366 3 37 Zn
0.81773778 0.91299366 0.30944484 3 38 Zn
0.14990095 0.41209895 0.30914577 3 39 Zn
0.15215146 0.91235823 0.30964594 3 40 Zn
0.48554029 0.41210895 0.30916023 3 41 Zn
0.48321399 0.91238967 0.30966595 3 42 Zn
0.65096976 0.16405947 0.30891550 3 43 Zn
0.65154245 0.66313020 0.30866823 3 44 Zn
0.31768327 0.16230337 0.30846358 3 45 Zn
0.31764345 0.66383217 0.30775271 3 46 Zn
0.98445570 0.16406663 0.30904179 3 47 Zn
0.98386682 0.66304077 0.30877156 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
0.31646735 0.49981540 0.41001268 1 133 Al
0.81898860 0.24645331 0.40895288 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 -7.4513 D
Electric field for dipole correction = -0.000000 0.000000 0.002060 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118083.3742 -118081.9939 -118082.1107 0.7883 -4.5483
Dipole moment in unit cell = -0.0000 0.0000 41.0896 D
Electric field for dipole correction = 0.000000 -0.000000 -0.011357 Ry/Bohr/e
siesta: 2 -118406.6957 -118064.9387 -118064.9531 17.8710 0.2165
Dipole moment in unit cell = 0.0000 -0.0000 -6.8576 D
Electric field for dipole correction = -0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 3 -118082.9022 -118081.9891 -118082.1239 0.6900 -4.5851
Dipole moment in unit cell = 0.0000 -0.0000 -4.5226 D
Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e
siesta: 4 -118082.3261 -118081.9064 -118081.9381 0.2792 -4.6938
Dipole moment in unit cell = 0.0000 -0.0000 -4.7952 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: 5 -118082.2028 -118081.9232 -118082.0395 0.1858 -4.7176
Dipole moment in unit cell = 0.0000 -0.0000 -5.3587 D
Electric field for dipole correction = -0.000000 0.000000 0.001481 Ry/Bohr/e
siesta: 6 -118082.1853 -118081.9536 -118082.0759 0.3735 -4.7335
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 -118082.1845 -118081.9540 -118082.0459 0.3729 -4.7351
Dipole moment in unit cell = 0.0000 -0.0000 -4.8135 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 8 -118082.1106 -118081.9452 -118082.0369 0.0401 -4.7857
Dipole moment in unit cell = 0.0000 -0.0000 -4.9024 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 9 -118082.1104 -118081.9451 -118082.0628 0.0744 -4.7748
Dipole moment in unit cell = 0.0000 -0.0000 -4.8976 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 10 -118082.1097 -118081.9448 -118082.0608 0.0640 -4.7744
Dipole moment in unit cell = 0.0000 -0.0000 -5.0263 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 11 -118082.1092 -118081.9495 -118082.0660 0.0786 -4.7695
Dipole moment in unit cell = 0.0000 -0.0000 -5.0327 D
Electric field for dipole correction = -0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 12 -118082.1062 -118081.9473 -118082.0615 0.0484 -4.7636
Dipole moment in unit cell = 0.0000 -0.0000 -5.0715 D
Electric field for dipole correction = -0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 13 -118082.1149 -118081.9535 -118082.0706 0.1152 -4.7716
Dipole moment in unit cell = 0.0000 -0.0000 -4.8747 D
Electric field for dipole correction = -0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 14 -118082.0990 -118081.9499 -118082.0593 0.0212 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -4.8711 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 15 -118082.0995 -118081.9523 -118082.0696 0.0258 -4.7988
Dipole moment in unit cell = 0.0000 -0.0000 -4.9012 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 16 -118082.0975 -118081.9693 -118082.0852 0.0088 -4.8023
Dipole moment in unit cell = 0.0000 -0.0000 -4.9055 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 17 -118082.0965 -118081.9817 -118082.0977 0.0085 -4.8051
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: 18 -118082.0956 -118082.0010 -118082.1180 0.0139 -4.8034
Dipole moment in unit cell = 0.0000 -0.0000 -4.9451 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 19 -118082.0954 -118082.0092 -118082.1265 0.0064 -4.8039
Dipole moment in unit cell = 0.0000 -0.0000 -4.9587 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 20 -118082.0948 -118082.0237 -118082.1411 0.0071 -4.7998
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: 21 -118082.0946 -118082.0361 -118082.1533 0.0066 -4.7958
Dipole moment in unit cell = 0.0000 -0.0000 -4.9482 D
Electric field for dipole correction = -0.000000 0.000000 0.001368 Ry/Bohr/e
siesta: 22 -118082.0946 -118082.0501 -118082.1672 0.0022 -4.7945
Dipole moment in unit cell = 0.0000 -0.0000 -4.9375 D
Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e
siesta: 23 -118082.0946 -118082.0533 -118082.1703 0.0027 -4.7952
Dipole moment in unit cell = 0.0000 -0.0000 -4.9251 D
Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 24 -118082.0946 -118082.0579 -118082.1750 0.0031 -4.7966
Dipole moment in unit cell = 0.0000 -0.0000 -4.9251 D
Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 25 -118082.0945 -118082.0606 -118082.1777 0.0016 -4.7968
Dipole moment in unit cell = 0.0000 -0.0000 -4.9204 D
Electric field for dipole correction = -0.000000 0.000000 0.001360 Ry/Bohr/e
siesta: 26 -118082.0944 -118082.0633 -118082.1805 0.0016 -4.7970
Dipole moment in unit cell = 0.0000 -0.0000 -4.9108 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 27 -118082.0945 -118082.0699 -118082.1872 0.0011 -4.7975
Dipole moment in unit cell = 0.0000 -0.0000 -4.9102 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 28 -118082.0945 -118082.0708 -118082.1881 0.0011 -4.7976
Dipole moment in unit cell = 0.0000 -0.0000 -4.9104 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 29 -118082.0945 -118082.0784 -118082.1957 0.0006 -4.7978
Dipole moment in unit cell = 0.0000 -0.0000 -4.9113 D
Electric field for dipole correction = -0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 30 -118082.0946 -118082.0805 -118082.1978 0.0006 -4.7977
Dipole moment in unit cell = 0.0000 -0.0000 -4.9119 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 31 -118082.0946 -118082.0816 -118082.1988 0.0005 -4.7977
Dipole moment in unit cell = 0.0000 -0.0000 -4.9124 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: E_KS(eV) = -118082.0818
siesta: Atomic forces (eV/Ang):
1 -0.947027 0.529762 1.144050
2 0.036470 -0.057944 0.115390
3 -0.814372 0.453503 1.383022
4 0.065840 -0.059870 0.120721
5 0.805618 0.442754 1.357397
6 -0.041598 -0.057305 0.126816
7 0.007966 -0.801835 1.203683
8 0.003879 -0.116405 0.172882
9 0.969111 0.546677 1.172363
10 -0.035196 -0.060520 0.117956
11 0.000839 0.112962 0.194223
12 0.003387 -1.074010 1.169842
13 -0.638060 0.331648 -0.908721
14 0.016015 -0.031163 -0.028191
15 0.636704 0.352103 -0.936513
16 -0.018701 -0.044505 -0.034141
17 0.003990 -0.305934 -0.402651
18 0.009735 0.096841 -0.062551
19 -0.197669 -0.126410 -0.086701
20 0.262072 0.181235 -0.335235
21 0.201168 -0.128638 -0.090500
22 -0.278450 0.184341 -0.358019
23 -0.002353 -0.684748 -1.016076
24 0.011537 0.176501 -0.073347
25 -0.044122 0.041325 0.191523
26 0.000866 -0.003533 -0.030546
27 0.045917 0.040104 0.194510
28 -0.001158 -0.005553 -0.032685
29 -0.000389 0.043269 0.096113
30 -0.001372 -0.084946 0.066241
31 0.059076 0.078748 0.074545
32 -0.028130 -0.026793 0.091149
33 -0.071787 0.075945 0.079071
34 0.036274 -0.033773 0.082853
35 0.004261 0.068205 0.032792
36 0.004644 -0.089378 0.088505
37 0.000817 0.038028 -0.135915
38 -0.001708 -0.020949 -0.029271
39 0.012452 0.010460 -0.131046
40 -0.021181 0.002941 -0.015893
41 -0.014466 0.002094 -0.132752
42 0.022059 0.001495 -0.017171
43 -0.008517 -0.051762 -0.127649
44 0.026273 0.027748 -0.044031
45 0.007335 -0.046062 -0.040781
46 0.002057 0.025908 -0.111798
47 0.009962 -0.054543 -0.133944
48 -0.027569 0.043308 -0.032123
49 -0.000964 -0.041326 0.371359
50 -0.000495 -0.008829 0.187367
51 -0.009548 0.000442 0.164665
52 0.048414 -0.029484 0.297706
53 0.010728 -0.003323 0.162278
54 -0.046842 -0.036244 0.296852
55 -0.005020 0.051005 0.460232
56 -0.018196 -0.025229 0.390763
57 -0.000082 0.046670 0.401904
58 0.015420 -0.036935 0.332156
59 -0.001278 0.009509 0.324937
60 -0.001345 0.003027 0.146688
61 -0.010815 0.024985 0.110330
62 -0.007489 0.027958 0.081939
63 0.022432 0.025342 0.089426
64 0.056462 0.015840 0.033853
65 -0.003023 0.022230 0.094688
66 -0.041995 0.014505 0.040648
67 -0.001678 -0.056029 -0.060920
68 -0.000526 0.032707 -0.092149
69 -0.011209 -0.062112 -0.072901
70 -0.008846 -0.017768 -0.023789
71 0.016525 -0.058209 -0.080608
72 0.012080 -0.012111 -0.028285
73 0.001303 0.004793 -0.056204
74 -0.000657 0.005304 -0.040614
75 0.000753 0.004227 -0.048907
76 -0.004738 0.008216 -0.022927
77 0.002433 0.003581 -0.053409
78 0.010254 0.006213 -0.032295
79 0.000382 0.009482 0.003727
80 0.000366 -0.012342 0.005860
81 0.002770 0.008786 -0.009632
82 0.003145 -0.003758 -0.003767
83 -0.000468 0.008639 -0.003938
84 -0.001947 -0.005929 0.002926
85 -0.000578 0.031002 0.102782
86 -0.002922 0.038187 0.096090
87 -0.002108 0.034089 0.105439
88 -0.003736 0.036868 0.087851
89 0.000557 0.029272 0.109652
90 0.003670 0.037688 0.102185
91 -0.002255 -0.019711 -0.095904
92 -0.003240 -0.013275 -0.102617
93 0.000580 -0.018230 -0.098047
94 0.000960 -0.014978 -0.100584
95 0.000736 -0.022331 -0.104007
96 0.001744 -0.008350 -0.099488
97 0.000249 0.023349 0.152803
98 0.001021 0.020890 0.155927
99 0.000147 0.023604 0.152923
100 0.000985 0.021335 0.155062
101 0.000135 0.022440 0.152642
102 -0.000386 0.020695 0.155516
103 0.002090 -0.016548 0.013154
104 0.002124 -0.018611 0.012790
105 -0.001615 -0.016018 0.012743
106 -0.001424 -0.018160 0.011425
107 -0.000086 -0.014933 0.013842
108 0.000467 -0.017397 0.015024
109 0.000180 -0.171049 -0.167802
110 0.000453 -0.169433 -0.170736
111 -0.000211 -0.170083 -0.168091
112 -0.000448 -0.168838 -0.170292
113 -0.001027 -0.169572 -0.168773
114 -0.000914 -0.169791 -0.169994
115 -0.000750 0.069019 -0.202913
116 -0.001445 0.070997 -0.202789
117 -0.000028 0.068655 -0.201706
118 -0.000435 0.069232 -0.203710
119 0.000477 0.066252 -0.204063
120 0.000018 0.070667 -0.202905
121 -0.000205 0.067539 -0.341935
122 -0.000298 0.066352 -0.339118
123 0.000027 0.068363 -0.336486
124 0.000282 0.067288 -0.335827
125 0.000050 0.066906 -0.349849
126 0.000244 0.065042 -0.350435
127 -0.000029 -0.029978 -0.205505
128 0.000022 -0.030609 -0.207836
129 0.000040 -0.030862 -0.210451
130 -0.000041 -0.031086 -0.210002
131 0.000003 -0.028855 -0.197201
132 -0.000048 -0.028991 -0.196227
133 0.009507 0.054138 -2.627477
134 -0.006238 -0.121176 -1.079940
----------------------------------------
Tot 0.095107 -0.443835 -0.917502
----------------------------------------
Max 2.627477
Res 0.282385 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.627477 constrained
Stress-tensor-Voigt (kbar): -20.28 -19.89 -8.44 -0.01 -0.23 -0.01
(Free)E + p*V (eV/cell) -118028.5846
Target enthalpy (eV/cell) -118082.1990
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 2.544 1.497 0.003 0.199 0.312 0.202 0.026 0.034 0.025
0.049 0.050 0.048 0.050 0.049
134 2.665 1.638 0.004 0.197 0.295 0.205 0.023 0.034 0.024
0.046 0.050 0.049 0.051 0.048
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.722 1.853 -0.031 1.720 1.712 1.703 -0.089 -0.087 -0.086
0.006 0.005 0.004 0.006 0.007
2 6.752 1.845 -0.027 1.659 1.911 1.631 -0.078 -0.141 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.740 1.856 -0.036 1.693 1.781 1.685 -0.084 -0.099 -0.086
0.007 0.006 0.004 0.006 0.008
4 6.758 1.847 -0.028 1.661 1.890 1.656 -0.080 -0.140 -0.077
0.007 0.006 0.004 0.006 0.006
5 6.740 1.856 -0.036 1.692 1.784 1.683 -0.084 -0.100 -0.086
0.007 0.006 0.004 0.006 0.008
6 6.759 1.847 -0.028 1.661 1.890 1.656 -0.080 -0.140 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.743 1.857 -0.036 1.675 1.804 1.687 -0.086 -0.107 -0.080
0.008 0.006 0.003 0.006 0.006
8 6.758 1.845 -0.027 1.665 1.905 1.636 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.007
9 6.722 1.852 -0.031 1.721 1.710 1.704 -0.090 -0.087 -0.087
0.006 0.005 0.004 0.006 0.007
10 6.752 1.845 -0.027 1.659 1.910 1.631 -0.078 -0.141 -0.076
0.006 0.006 0.003 0.006 0.007
11 6.772 1.849 -0.030 1.658 1.900 1.665 -0.078 -0.142 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.721 1.856 -0.032 1.684 1.725 1.721 -0.085 -0.089 -0.088
0.008 0.006 0.004 0.005 0.006
25 6.802 1.857 -0.040 1.756 1.752 1.750 -0.102 -0.105 -0.099
0.007 0.007 0.005 0.007 0.006
26 6.800 1.860 -0.041 1.753 1.758 1.746 -0.100 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.802 1.857 -0.040 1.756 1.753 1.751 -0.102 -0.105 -0.099
0.007 0.007 0.005 0.007 0.006
28 6.800 1.860 -0.041 1.753 1.758 1.746 -0.100 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.820 1.858 -0.044 1.765 1.759 1.762 -0.105 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
30 6.792 1.858 -0.039 1.749 1.746 1.747 -0.099 -0.106 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.804 1.858 -0.041 1.751 1.761 1.750 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.816 1.858 -0.043 1.764 1.756 1.761 -0.104 -0.107 -0.104
0.007 0.008 0.005 0.008 0.007
33 6.805 1.858 -0.041 1.751 1.762 1.750 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
34 6.817 1.858 -0.043 1.764 1.756 1.761 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
35 6.810 1.858 -0.042 1.751 1.767 1.753 -0.102 -0.109 -0.101
0.007 0.008 0.005 0.007 0.007
36 6.803 1.859 -0.041 1.752 1.762 1.747 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.818 1.855 -0.041 1.764 1.756 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 1.855 -0.042 1.767 1.755 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.824 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.817 1.855 -0.041 1.766 1.754 1.761 -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 1.759 1.766 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.766 1.755 1.761 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.855 -0.041 1.757 1.762 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.856 -0.041 1.760 1.761 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.757 1.761 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 1.760 1.760 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.759 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.824 1.856 -0.043 1.766 1.759 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 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.770 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 1.766 -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 6.817 1.855 -0.041 1.764 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 1.750 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.161 0.302 0.275 1.969 1.979 1.964 1.977 1.968 0.008
0.006 0.008 0.006 0.008 0.226 0.241 0.225
14 11.135 0.317 0.251 1.949 1.975 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.234 0.237 0.232
15 11.160 0.299 0.277 1.969 1.979 1.964 1.977 1.968 0.008
0.006 0.008 0.006 0.008 0.225 0.241 0.225
16 11.136 0.318 0.251 1.949 1.975 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.234 0.237 0.232
17 11.162 0.293 0.279 1.974 1.971 1.964 1.979 1.966 0.007
0.007 0.008 0.006 0.007 0.240 0.237 0.223
18 11.144 0.343 0.233 1.953 1.979 1.965 1.978 1.962 0.009
0.008 0.010 0.008 0.010 0.216 0.233 0.236
19 11.139 0.324 0.241 1.961 1.977 1.966 1.978 1.959 0.009
0.008 0.010 0.007 0.009 0.232 0.236 0.222
20 11.158 0.295 0.277 1.968 1.977 1.965 1.973 1.970 0.007
0.007 0.008 0.007 0.008 0.226 0.236 0.235
21 11.139 0.324 0.241 1.961 1.977 1.966 1.978 1.959 0.009
0.008 0.010 0.007 0.009 0.232 0.236 0.222
22 11.158 0.294 0.278 1.968 1.977 1.964 1.973 1.970 0.007
0.007 0.008 0.007 0.008 0.226 0.236 0.235
23 11.143 0.263 0.301 1.967 1.972 1.962 1.979 1.961 0.009
0.007 0.008 0.007 0.009 0.237 0.242 0.221
24 11.148 0.329 0.241 1.961 1.978 1.965 1.975 1.959 0.009
0.007 0.010 0.008 0.009 0.219 0.237 0.239
37 11.180 0.359 0.224 1.975 1.979 1.974 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.233
38 11.168 0.343 0.233 1.972 1.978 1.972 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.230 0.225 0.232
39 11.169 0.335 0.237 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.232
40 11.177 0.358 0.226 1.972 1.978 1.972 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.232 0.225 0.232
41 11.169 0.335 0.237 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.232
42 11.177 0.357 0.226 1.972 1.978 1.973 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.232
43 11.181 0.361 0.224 1.974 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.223 0.235
44 11.175 0.352 0.229 1.973 1.978 1.973 1.978 1.973 0.006
0.006 0.007 0.006 0.006 0.232 0.225 0.231
45 11.175 0.350 0.229 1.974 1.978 1.974 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.228 0.225 0.234
46 11.172 0.338 0.236 1.974 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.234 0.227 0.231
47 11.180 0.359 0.224 1.974 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.223 0.235
48 11.174 0.350 0.230 1.973 1.978 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.231
61 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
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 0.233
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 0.324 0.241 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 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
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 1.976 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 0.342 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 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
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 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 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 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 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 = 251 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.47343246 0.42360221 0.37914814 2 1 O
0.48344577 0.91873876 0.37466166 2 2 O
0.98048754 0.17201867 0.37719235 2 3 O
0.98523588 0.66980616 0.37543504 2 4 O
0.65483930 0.17208504 0.37718729 2 5 O
0.64978189 0.66979933 0.37533566 2 6 O
0.81764952 0.41767975 0.37735802 2 7 O
0.81762342 0.92132690 0.37464998 2 8 O
0.16169450 0.42355936 0.37916803 2 9 O
0.15188129 0.91877693 0.37476847 2 10 O
0.31770778 0.16723400 0.37621309 2 11 O
0.31755271 0.65676289 0.38006019 2 12 O
0.64639655 0.33997232 0.36673473 3 13 Zn
0.65128705 0.83677531 0.36570404 3 14 Zn
0.98884340 0.34012350 0.36669320 3 15 Zn
0.98408173 0.83674643 0.36574235 3 16 Zn
0.31770679 0.32785017 0.36354139 3 17 Zn
0.31763458 0.83101394 0.36758315 3 18 Zn
0.48190238 0.08526631 0.36561424 3 19 Zn
0.48753219 0.58841082 0.36338113 3 20 Zn
0.15359791 0.08519153 0.36562591 3 21 Zn
0.14747954 0.58850070 0.36340391 3 22 Zn
0.81756427 0.08330344 0.36459361 3 23 Zn
0.81760191 0.59019222 0.36567245 3 24 Zn
0.65005147 0.33052508 0.32407689 2 25 O
0.65088788 0.82932015 0.32243741 2 26 O
0.98534586 0.33065939 0.32410290 2 27 O
0.98454918 0.82935879 0.32250129 2 28 O
0.31769543 0.32985180 0.32208782 2 29 O
0.31766754 0.82672108 0.32375825 2 30 O
0.48472491 0.08114648 0.32233095 2 31 O
0.48316030 0.58022780 0.32179954 2 32 O
0.15078938 0.08104892 0.32236782 2 33 O
0.15225801 0.58015407 0.32186063 2 34 O
0.81761926 0.08149242 0.32238302 2 35 O
0.81757990 0.57989981 0.32244195 2 36 O
0.81768628 0.41199042 0.30960724 3 37 Zn
0.81773066 0.91300079 0.30943800 3 38 Zn
0.14984266 0.41207768 0.30907751 3 39 Zn
0.15208624 0.91238759 0.30963825 3 40 Zn
0.48558164 0.41204145 0.30908729 3 41 Zn
0.48328140 0.91241579 0.30965582 3 42 Zn
0.65097268 0.16389129 0.30885471 3 43 Zn
0.65165316 0.66320124 0.30864433 3 44 Zn
0.31774267 0.16211499 0.30845167 3 45 Zn
0.31765811 0.66392282 0.30769129 3 46 Zn
0.98446683 0.16391438 0.30897451 3 47 Zn
0.98369004 0.66317748 0.30874392 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
0.31648350 0.49991731 0.40865983 1 133 Al
0.81896094 0.24619957 0.40855494 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 -8.6883 D
Electric field for dipole correction = -0.000000 0.000000 0.002401 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118085.2150 -118082.7814 -118082.8985 0.8928 -4.3916
Dipole moment in unit cell = -0.0000 0.0000 43.7799 D
Electric field for dipole correction = 0.000000 -0.000000 -0.012101 Ry/Bohr/e
siesta: 2 -118442.2657 -118063.9398 -118063.9403 22.9384 0.4883
Dipole moment in unit cell = 0.0000 -0.0000 -8.0731 D
Electric field for dipole correction = -0.000000 0.000000 0.002231 Ry/Bohr/e
siesta: 3 -118084.7049 -118082.7944 -118082.9368 0.8346 -4.4409
Dipole moment in unit cell = 0.0000 -0.0000 -2.1587 D
Electric field for dipole correction = -0.000000 0.000000 0.000597 Ry/Bohr/e
siesta: 4 -118084.5155 -118082.5374 -118082.5396 0.4094 -4.4780
Dipole moment in unit cell = 0.0000 -0.0000 -2.7920 D
Electric field for dipole correction = -0.000000 0.000000 0.000772 Ry/Bohr/e
siesta: 5 -118084.0937 -118082.5878 -118082.6820 0.3970 -4.5251
Dipole moment in unit cell = 0.0000 -0.0000 -3.1854 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 6 -118083.7919 -118082.6231 -118082.7222 0.3853 -4.5710
Dipole moment in unit cell = 0.0000 -0.0000 -4.1652 D
Electric field for dipole correction = -0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 7 -118083.1282 -118082.6992 -118082.8035 0.2557 -4.6781
Dipole moment in unit cell = 0.0000 -0.0000 -4.6221 D
Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 8 -118083.0234 -118082.7290 -118082.8489 0.2273 -4.6938
Dipole moment in unit cell = 0.0000 -0.0000 -4.6221 D
Electric field for dipole correction = -0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 9 -118083.0234 -118082.7289 -118082.8294 0.2273 -4.6938
Dipole moment in unit cell = 0.0000 -0.0000 -4.4722 D
Electric field for dipole correction = -0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 10 -118082.9873 -118082.7206 -118082.8210 0.1774 -4.7035
Dipole moment in unit cell = 0.0000 -0.0000 -4.7407 D
Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 11 -118082.9459 -118082.7401 -118082.8633 0.1756 -4.7013
Dipole moment in unit cell = 0.0000 -0.0000 -4.7135 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 12 -118082.9293 -118082.7403 -118082.8658 0.0685 -4.7130
Dipole moment in unit cell = 0.0000 -0.0000 -4.7433 D
Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 13 -118082.9305 -118082.7466 -118082.8666 0.0984 -4.7202
Dipole moment in unit cell = 0.0000 -0.0000 -4.6350 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 14 -118082.9220 -118082.7469 -118082.8578 0.0710 -4.7283
Dipole moment in unit cell = 0.0000 -0.0000 -4.7272 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 15 -118082.9625 -118082.7748 -118082.8945 0.2867 -4.7469
Dipole moment in unit cell = 0.0000 -0.0000 -4.7093 D
Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e
siesta: 16 -118082.9587 -118082.7780 -118082.8693 0.2644 -4.7501
Dipole moment in unit cell = 0.0000 -0.0000 -4.5136 D
Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 17 -118082.9154 -118082.7854 -118082.8774 0.0476 -4.7633
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: 18 -118082.9132 -118082.7833 -118082.8964 0.0399 -4.7592
Dipole moment in unit cell = 0.0000 -0.0000 -4.4076 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 19 -118082.9211 -118082.7854 -118082.8983 0.1483 -4.7682
Dipole moment in unit cell = 0.0000 -0.0000 -4.5103 D
Electric field for dipole correction = -0.000000 0.000000 0.001247 Ry/Bohr/e
siesta: 20 -118082.9110 -118082.8036 -118082.9187 0.0632 -4.7776
Dipole moment in unit cell = 0.0000 -0.0000 -4.5981 D
Electric field for dipole correction = -0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 21 -118082.9110 -118082.8195 -118082.9309 0.0217 -4.7820
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: 22 -118082.9105 -118082.8249 -118082.9343 0.0460 -4.7838
Dipole moment in unit cell = 0.0000 -0.0000 -4.5821 D
Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 23 -118082.9088 -118082.8230 -118082.9345 0.0582 -4.7834
Dipole moment in unit cell = 0.0000 -0.0000 -4.6325 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 24 -118082.9054 -118082.8308 -118082.9434 0.0435 -4.7802
Dipole moment in unit cell = 0.0000 -0.0000 -4.7572 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 25 -118082.9040 -118082.8449 -118082.9580 0.0083 -4.7684
Dipole moment in unit cell = 0.0000 -0.0000 -4.7454 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 26 -118082.9040 -118082.8457 -118082.9573 0.0149 -4.7696
Dipole moment in unit cell = 0.0000 -0.0000 -4.7153 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 27 -118082.9017 -118082.8598 -118082.9714 0.0198 -4.7694
Dipole moment in unit cell = 0.0000 -0.0000 -4.7083 D
Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: 28 -118082.9020 -118082.8670 -118082.9796 0.0074 -4.7700
Dipole moment in unit cell = 0.0000 -0.0000 -4.7063 D
Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: 29 -118082.9011 -118082.8726 -118082.9848 0.0089 -4.7671
Dipole moment in unit cell = 0.0000 -0.0000 -4.6901 D
Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 30 -118082.9014 -118082.8791 -118082.9918 0.0038 -4.7659
Dipole moment in unit cell = 0.0000 -0.0000 -4.6913 D
Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 31 -118082.9012 -118082.8796 -118082.9919 0.0036 -4.7650
Dipole moment in unit cell = 0.0000 -0.0000 -4.6836 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 32 -118082.9015 -118082.8844 -118082.9969 0.0029 -4.7645
Dipole moment in unit cell = 0.0000 -0.0000 -4.6778 D
Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 33 -118082.9015 -118082.8888 -118083.0009 0.0026 -4.7643
Dipole moment in unit cell = 0.0000 -0.0000 -4.6772 D
Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 34 -118082.9016 -118082.8911 -118083.0031 0.0021 -4.7646
Dipole moment in unit cell = 0.0000 -0.0000 -4.6695 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 35 -118082.9016 -118082.8941 -118083.0061 0.0016 -4.7660
Dipole moment in unit cell = 0.0000 -0.0000 -4.6621 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 36 -118082.9015 -118082.8972 -118083.0091 0.0013 -4.7674
Dipole moment in unit cell = 0.0000 -0.0000 -4.6596 D
Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e
siesta: 37 -118082.9015 -118082.8986 -118083.0107 0.0012 -4.7677
Dipole moment in unit cell = 0.0000 -0.0000 -4.6597 D
Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e
siesta: 38 -118082.9014 -118082.9010 -118083.0131 0.0010 -4.7675
Dipole moment in unit cell = 0.0000 -0.0000 -4.6647 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 39 -118082.9014 -118082.9017 -118083.0139 0.0011 -4.7671
Dipole moment in unit cell = 0.0000 -0.0000 -4.6648 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 40 -118082.9014 -118082.9018 -118083.0140 0.0011 -4.7671
Dipole moment in unit cell = 0.0000 -0.0000 -4.6653 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 41 -118082.9013 -118082.9030 -118083.0153 0.0008 -4.7669
Dipole moment in unit cell = 0.0000 -0.0000 -4.6673 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 42 -118082.9013 -118082.9036 -118083.0158 0.0009 -4.7667
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: 43 -118082.9013 -118082.9034 -118083.0156 0.0006 -4.7665
Dipole moment in unit cell = 0.0000 -0.0000 -4.6743 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 44 -118082.9014 -118082.9027 -118083.0150 0.0006 -4.7662
Dipole moment in unit cell = 0.0000 -0.0000 -4.6748 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 45 -118082.9013 -118082.9026 -118083.0148 0.0006 -4.7661
Dipole moment in unit cell = 0.0000 -0.0000 -4.6748 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 46 -118082.9014 -118082.9046 -118083.0168 0.0005 -4.7658
Dipole moment in unit cell = 0.0000 -0.0000 -4.6744 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 47 -118082.9014 -118082.9046 -118083.0167 0.0004 -4.7659
Dipole moment in unit cell = 0.0000 -0.0000 -4.6739 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: E_KS(eV) = -118082.9042
siesta: Atomic forces (eV/Ang):
1 -0.902089 0.489776 1.221210
2 0.079457 -0.117411 0.143807
3 -0.728669 0.414110 1.398909
4 0.010788 -0.023637 0.171000
5 0.717332 0.377967 1.376998
6 0.009936 -0.016791 0.170898
7 0.003553 -0.694128 1.254774
8 0.006503 -0.464819 0.257648
9 0.924334 0.503902 1.250046
10 -0.080913 -0.126304 0.147128
11 0.000615 0.120497 0.256932
12 -0.007037 -0.976275 1.219847
13 -0.587135 0.147611 -0.676414
14 0.002567 -0.020647 0.007819
15 0.566936 0.136571 -0.704060
16 0.001051 -0.009798 0.006588
17 0.004234 -0.089851 -0.264066
18 0.005556 -0.174803 0.021978
19 0.278958 0.079556 0.073639
20 0.180683 0.118180 -0.236319
21 -0.273200 0.070316 0.070283
22 -0.209569 0.130604 -0.252021
23 0.004840 -0.260756 -0.809849
24 0.003510 -0.249131 0.071583
25 -0.045362 0.028597 0.097569
26 0.009772 0.003319 -0.029006
27 0.049801 0.028437 0.094160
28 -0.010749 0.006535 -0.030395
29 -0.003713 0.034620 0.001397
30 -0.000548 -0.075134 0.088459
31 0.071882 0.075080 0.083566
32 -0.015760 -0.054297 0.023325
33 -0.070237 0.078706 0.083816
34 0.014760 -0.049544 0.012326
35 0.002588 0.072569 -0.137884
36 0.002007 -0.116970 0.097544
37 -0.001422 0.044076 -0.140245
38 0.001457 -0.069870 -0.063800
39 0.062795 0.042566 -0.162052
40 -0.016361 -0.011391 -0.021716
41 -0.060910 0.048644 -0.160414
42 0.017305 -0.014471 -0.020881
43 -0.025438 -0.042926 -0.149459
44 0.004220 0.024454 -0.052177
45 -0.007774 0.001483 -0.070749
46 0.000316 0.014241 -0.116400
47 0.024967 -0.039789 -0.160511
48 0.004978 0.027945 -0.035118
49 -0.000737 -0.055924 0.399989
50 -0.000417 0.005719 0.201467
51 -0.014876 -0.004009 0.183155
52 0.050392 -0.023498 0.308420
53 0.015819 -0.007547 0.179640
54 -0.048873 -0.030231 0.307271
55 0.002566 0.064635 0.492403
56 -0.018652 -0.036130 0.401350
57 -0.007864 0.060820 0.432277
58 0.015904 -0.047646 0.341497
59 -0.001296 0.018059 0.347011
60 -0.001244 -0.006165 0.148094
61 -0.011018 0.010626 0.082163
62 -0.007587 0.043069 0.062895
63 0.014039 0.014259 0.071432
64 0.059398 0.026059 0.013894
65 0.005761 0.010960 0.077106
66 -0.044889 0.024504 0.021043
67 -0.002006 -0.066014 -0.084275
68 -0.000706 0.040299 -0.103696
69 -0.007858 -0.064691 -0.107555
70 -0.006703 -0.014334 -0.031678
71 0.013459 -0.061128 -0.114904
72 0.010138 -0.008982 -0.036006
73 0.001350 0.007725 -0.046594
74 -0.000661 0.001843 -0.030924
75 0.002114 0.006574 -0.041108
76 -0.004978 0.005645 -0.013876
77 0.001028 0.005964 -0.045558
78 0.010459 0.003680 -0.023259
79 0.000378 0.011386 0.015115
80 0.000368 -0.013754 0.010769
81 0.002251 0.009674 0.003605
82 0.002775 -0.004565 0.001517
83 0.000080 0.009573 0.009304
84 -0.001629 -0.006715 0.008211
85 -0.000162 0.028886 0.096301
86 -0.002688 0.040027 0.092288
87 -0.002097 0.032187 0.101320
88 -0.003728 0.038872 0.083480
89 0.000138 0.027154 0.103198
90 0.003429 0.039528 0.098404
91 -0.001719 -0.018836 -0.101749
92 -0.003167 -0.013791 -0.104949
93 0.000580 -0.017391 -0.104604
94 0.000969 -0.015911 -0.103456
95 0.000210 -0.021452 -0.109886
96 0.001671 -0.008845 -0.101849
97 0.000254 0.023785 0.154214
98 0.001016 0.020430 0.157095
99 0.000044 0.024119 0.154327
100 0.000871 0.020887 0.156603
101 0.000231 0.022919 0.154077
102 -0.000281 0.020263 0.157065
103 0.002087 -0.016841 0.015213
104 0.002136 -0.018632 0.013812
105 -0.001478 -0.016366 0.014684
106 -0.001392 -0.018186 0.012280
107 -0.000211 -0.015269 0.015785
108 0.000431 -0.017447 0.015885
109 0.000205 -0.170898 -0.167936
110 0.000278 -0.168780 -0.171052
111 -0.000251 -0.169928 -0.168230
112 -0.000277 -0.168186 -0.170609
113 -0.001027 -0.169329 -0.168999
114 -0.000912 -0.169122 -0.170407
115 -0.000710 0.068308 -0.203370
116 -0.001385 0.070941 -0.202871
117 -0.000069 0.067947 -0.202167
118 -0.000501 0.069173 -0.203788
119 0.000480 0.065612 -0.204453
120 0.000021 0.070483 -0.202879
121 -0.000224 0.067634 -0.341823
122 -0.000259 0.066278 -0.338991
123 0.000028 0.068475 -0.336388
124 0.000271 0.067197 -0.335681
125 0.000063 0.067029 -0.349733
126 0.000187 0.064962 -0.350315
127 -0.000037 -0.029955 -0.205524
128 0.000033 -0.030592 -0.207859
129 0.000040 -0.030825 -0.210474
130 -0.000041 -0.031072 -0.210013
131 0.000012 -0.028832 -0.197221
132 -0.000058 -0.028973 -0.196252
133 0.013561 0.084044 -3.035553
134 -0.005791 -0.153531 -1.752120
----------------------------------------
Tot 0.047885 -0.960494 -0.485266
----------------------------------------
Max 3.035553
Res 0.292236 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.035553 constrained
Stress-tensor-Voigt (kbar): -19.56 -19.44 -8.53 -0.01 -0.19 -0.01
(Free)E + p*V (eV/cell) -118030.5990
Target enthalpy (eV/cell) -118083.0164
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 2.500 1.376 0.004 0.211 0.318 0.213 0.036 0.039 0.033
0.056 0.051 0.055 0.051 0.057
134 2.623 1.551 0.004 0.204 0.305 0.213 0.026 0.036 0.028
0.050 0.050 0.052 0.051 0.052
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.719 1.849 -0.029 1.732 1.693 1.708 -0.091 -0.084 -0.088
0.006 0.005 0.004 0.006 0.007
2 6.758 1.844 -0.027 1.665 1.912 1.632 -0.079 -0.142 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.723 1.856 -0.033 1.699 1.745 1.690 -0.084 -0.092 -0.087
0.007 0.006 0.004 0.006 0.008
4 6.765 1.847 -0.029 1.669 1.890 1.657 -0.081 -0.140 -0.076
0.007 0.006 0.004 0.006 0.006
5 6.723 1.856 -0.033 1.699 1.747 1.689 -0.084 -0.093 -0.087
0.007 0.006 0.004 0.006 0.008
6 6.765 1.847 -0.029 1.669 1.890 1.657 -0.081 -0.140 -0.076
0.007 0.006 0.004 0.006 0.006
7 6.729 1.858 -0.034 1.684 1.773 1.687 -0.087 -0.101 -0.080
0.008 0.006 0.003 0.005 0.006
8 6.765 1.845 -0.028 1.671 1.904 1.640 -0.076 -0.140 -0.079
0.007 0.006 0.004 0.006 0.007
9 6.719 1.848 -0.029 1.733 1.692 1.710 -0.092 -0.083 -0.088
0.006 0.005 0.004 0.006 0.007
10 6.757 1.844 -0.027 1.665 1.911 1.633 -0.078 -0.142 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.781 1.849 -0.032 1.668 1.904 1.663 -0.078 -0.143 -0.080
0.007 0.006 0.004 0.007 0.007
12 6.714 1.852 -0.029 1.692 1.702 1.728 -0.087 -0.084 -0.088
0.008 0.006 0.004 0.005 0.006
25 6.806 1.857 -0.041 1.765 1.746 1.755 -0.104 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.802 1.859 -0.042 1.754 1.761 1.745 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.807 1.857 -0.041 1.765 1.746 1.756 -0.104 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
28 6.802 1.859 -0.042 1.754 1.760 1.745 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.822 1.858 -0.044 1.771 1.755 1.763 -0.106 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.793 1.858 -0.039 1.751 1.746 1.749 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.807 1.858 -0.042 1.755 1.761 1.750 -0.102 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.818 1.858 -0.044 1.767 1.752 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.807 1.858 -0.042 1.756 1.761 1.750 -0.102 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.818 1.858 -0.044 1.768 1.752 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.817 1.858 -0.043 1.760 1.764 1.758 -0.104 -0.108 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.806 1.858 -0.042 1.754 1.762 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.819 1.855 -0.042 1.766 1.755 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 1.767 1.755 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.769 1.758 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 1.767 1.755 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 1.769 1.758 1.767 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.755 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.855 -0.041 1.758 1.761 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.042 1.760 1.761 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.758 1.760 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.041 1.761 1.760 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.760 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.825 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 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
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 1.770 1.766 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 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.768 -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 1.767 -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 6.817 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 1.773 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 11.163 0.310 0.267 1.971 1.980 1.966 1.977 1.970 0.007
0.006 0.008 0.006 0.008 0.226 0.239 0.223
14 11.138 0.319 0.250 1.949 1.976 1.960 1.975 1.958 0.010
0.009 0.011 0.009 0.011 0.234 0.237 0.232
15 11.163 0.308 0.269 1.971 1.979 1.966 1.977 1.970 0.007
0.006 0.008 0.006 0.008 0.226 0.239 0.223
16 11.139 0.319 0.250 1.950 1.976 1.960 1.975 1.958 0.010
0.009 0.011 0.009 0.011 0.234 0.237 0.232
17 11.160 0.289 0.282 1.976 1.972 1.964 1.980 1.967 0.007
0.007 0.008 0.005 0.006 0.239 0.236 0.221
18 11.152 0.351 0.228 1.955 1.980 1.966 1.978 1.965 0.009
0.007 0.010 0.008 0.010 0.214 0.233 0.238
19 11.150 0.335 0.236 1.963 1.977 1.967 1.979 1.962 0.009
0.007 0.009 0.007 0.009 0.234 0.236 0.221
20 11.155 0.291 0.280 1.969 1.978 1.964 1.973 1.972 0.007
0.006 0.008 0.007 0.007 0.225 0.234 0.235
21 11.150 0.335 0.236 1.963 1.977 1.967 1.979 1.962 0.009
0.007 0.009 0.007 0.009 0.234 0.236 0.221
22 11.155 0.290 0.281 1.969 1.978 1.964 1.973 1.972 0.007
0.006 0.008 0.007 0.007 0.224 0.234 0.235
23 11.138 0.260 0.300 1.968 1.972 1.962 1.979 1.963 0.009
0.007 0.008 0.006 0.008 0.237 0.239 0.221
24 11.158 0.339 0.237 1.962 1.980 1.966 1.975 1.962 0.008
0.007 0.009 0.008 0.009 0.218 0.237 0.241
37 11.181 0.361 0.223 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.231
38 11.169 0.344 0.233 1.972 1.979 1.972 1.978 1.973 0.006
0.005 0.007 0.006 0.007 0.230 0.225 0.232
39 11.170 0.335 0.237 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.232
40 11.179 0.360 0.224 1.973 1.979 1.973 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.232
41 11.170 0.335 0.237 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.232
42 11.179 0.360 0.224 1.973 1.979 1.973 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.232
43 11.182 0.361 0.223 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
44 11.176 0.353 0.228 1.974 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.230
45 11.177 0.352 0.228 1.975 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.225 0.234
46 11.172 0.338 0.236 1.974 1.978 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.231
47 11.181 0.359 0.224 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.235
48 11.176 0.352 0.229 1.973 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.230
61 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
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 0.239 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 11.166 0.323 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 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 0.229 0.233
66 11.167 0.323 0.241 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
67 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
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 0.231 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
70 11.172 0.342 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 0.342 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 0.342 0.231 1.975 1.980 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 1.982 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 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 257 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.46930619 0.42570086 0.38012580 2 1 O
0.48349279 0.91866321 0.37474853 2 2 O
0.97623570 0.17399171 0.37844723 2 3 O
0.98567083 0.66949187 0.37551669 2 4 O
0.65905787 0.17408560 0.37841858 2 5 O
0.64946047 0.66948814 0.37542484 2 6 O
0.81771040 0.41398446 0.37842922 2 7 O
0.81763422 0.92165918 0.37476631 2 8 O
0.16591079 0.42574288 0.38017159 2 9 O
0.15184553 0.91870722 0.37485725 2 10 O
0.31771173 0.16765744 0.37635135 2 11 O
0.31758809 0.65212606 0.38103957 2 12 O
0.64310237 0.34179392 0.36573120 3 13 Zn
0.65138368 0.83661506 0.36565887 3 14 Zn
0.99219984 0.34220263 0.36566052 3 15 Zn
0.98396781 0.83646350 0.36569289 3 16 Zn
0.31772305 0.32620541 0.36314452 3 17 Zn
0.31765965 0.83232188 0.36746711 3 18 Zn
0.47920270 0.08401309 0.36543611 3 19 Zn
0.48897033 0.58921925 0.36304831 3 20 Zn
0.15632711 0.08391848 0.36544652 3 21 Zn
0.14595164 0.58930154 0.36304887 3 22 Zn
0.81751819 0.07869541 0.36350154 3 23 Zn
0.81769730 0.59242121 0.36550989 3 24 Zn
0.64987605 0.33069773 0.32428139 2 25 O
0.65087265 0.82929297 0.32240953 2 26 O
0.98552338 0.33081898 0.32431210 2 27 O
0.98456364 0.82931381 0.32247131 2 28 O
0.31770271 0.33004223 0.32222000 2 29 O
0.31765863 0.82638400 0.32380075 2 30 O
0.48494064 0.08146024 0.32238694 2 31 O
0.48299901 0.58018129 0.32191521 2 32 O
0.15047942 0.08133611 0.32243038 2 33 O
0.15248345 0.58005476 0.32197080 2 34 O
0.81764135 0.08175781 0.32248582 2 35 O
0.81760666 0.57962698 0.32251012 2 36 O
0.81770560 0.41214353 0.30949027 3 37 Zn
0.81771977 0.91301171 0.30942753 3 38 Zn
0.14975345 0.41204513 0.30897302 3 39 Zn
0.15198641 0.91243254 0.30962648 3 40 Zn
0.48564493 0.41193813 0.30897563 3 41 Zn
0.48338459 0.91245578 0.30964032 3 42 Zn
0.65097715 0.16363386 0.30876165 3 43 Zn
0.65182261 0.66330998 0.30860774 3 44 Zn
0.31783359 0.16182664 0.30843345 3 45 Zn
0.31768054 0.66406157 0.30759728 3 46 Zn
0.98448387 0.16368133 0.30887152 3 47 Zn
0.98341946 0.66338673 0.30870161 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
0.31650823 0.50007330 0.40658905 1 133 Al
0.81891861 0.24581120 0.40794582 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 -10.2296 D
Electric field for dipole correction = -0.000000 0.000000 0.002827 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.5786 -118083.9608 -118084.0730 0.9051 -4.2829
Dipole moment in unit cell = -0.0000 0.0000 43.4993 D
Electric field for dipole correction = 0.000000 -0.000000 -0.012023 Ry/Bohr/e
siesta: 2 -118418.9747 -118066.1166 -118066.1166 21.1008 0.4541
Dipole moment in unit cell = 0.0000 -0.0000 -9.5863 D
Electric field for dipole correction = -0.000000 0.000000 0.002650 Ry/Bohr/e
siesta: 3 -118087.0510 -118083.9901 -118084.1271 0.8612 -4.2840
Dipole moment in unit cell = 0.0000 -0.0000 -2.6043 D
Electric field for dipole correction = -0.000000 0.000000 0.000720 Ry/Bohr/e
siesta: 4 -118085.3289 -118083.7974 -118083.7974 0.4567 -4.5005
Dipole moment in unit cell = 0.0000 -0.0000 -3.3200 D
Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e
siesta: 5 -118084.7805 -118083.8541 -118083.9454 0.4053 -4.5540
Dipole moment in unit cell = 0.0000 -0.0000 -4.0249 D
Electric field for dipole correction = -0.000000 0.000000 0.001113 Ry/Bohr/e
siesta: 6 -118084.3637 -118083.9079 -118084.0093 0.3459 -4.5971
Dipole moment in unit cell = 0.0000 -0.0000 -4.1784 D
Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 7 -118084.3292 -118083.9189 -118084.0073 0.3354 -4.6023
Dipole moment in unit cell = 0.0000 -0.0000 -4.1863 D
Electric field for dipole correction = -0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 8 -118084.3427 -118083.9181 -118084.0002 0.3382 -4.6009
Dipole moment in unit cell = 0.0000 -0.0000 -4.7775 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 9 -118084.3381 -118083.9738 -118084.0540 0.5304 -4.6383
Dipole moment in unit cell = 0.0000 -0.0000 -4.8676 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 10 -118084.3494 -118083.9776 -118084.0495 0.5377 -4.6293
Dipole moment in unit cell = 0.0000 -0.0000 -4.8610 D
Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 11 -118084.3522 -118083.9771 -118084.0353 0.5390 -4.6320
Dipole moment in unit cell = 0.0000 -0.0000 -4.2576 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 12 -118084.4434 -118083.9258 -118083.9840 0.5314 -4.7432
Dipole moment in unit cell = 0.0000 -0.0000 -4.5161 D
Electric field for dipole correction = -0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 13 -118084.3910 -118083.9368 -118084.0188 0.5280 -4.7063
Dipole moment in unit cell = 0.0000 -0.0000 -4.5334 D
Electric field for dipole correction = -0.000000 0.000000 0.001253 Ry/Bohr/e
siesta: 14 -118084.3840 -118083.9358 -118083.9940 0.5226 -4.6997
Dipole moment in unit cell = 0.0000 -0.0000 -4.3863 D
Electric field for dipole correction = -0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 15 -118084.3616 -118083.9300 -118083.9841 0.5138 -4.7166
Dipole moment in unit cell = 0.0000 -0.0000 -4.1733 D
Electric field for dipole correction = -0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 16 -118084.2300 -118083.9019 -118083.9707 0.4198 -4.7010
Dipole moment in unit cell = 0.0000 -0.0000 -4.0095 D
Electric field for dipole correction = -0.000000 0.000000 0.001108 Ry/Bohr/e
siesta: 17 -118084.1053 -118083.8830 -118083.9553 0.0905 -4.6923
Dipole moment in unit cell = 0.0000 -0.0000 -4.2088 D
Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 18 -118084.1425 -118083.9055 -118084.0039 0.2975 -4.6776
Dipole moment in unit cell = 0.0000 -0.0000 -4.2432 D
Electric field for dipole correction = -0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 19 -118084.1426 -118083.9123 -118083.9919 0.2908 -4.6805
Dipole moment in unit cell = 0.0000 -0.0000 -4.2120 D
Electric field for dipole correction = -0.000000 0.000000 0.001164 Ry/Bohr/e
siesta: 20 -118084.1025 -118083.9124 -118083.9915 0.0828 -4.6842
Dipole moment in unit cell = 0.0000 -0.0000 -4.1827 D
Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 21 -118084.1006 -118083.9074 -118084.0011 0.0694 -4.6870
Dipole moment in unit cell = 0.0000 -0.0000 -4.1320 D
Electric field for dipole correction = -0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: 22 -118084.0830 -118083.8895 -118083.9831 0.0394 -4.7031
Dipole moment in unit cell = 0.0000 -0.0000 -4.1663 D
Electric field for dipole correction = -0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 23 -118084.0974 -118083.8866 -118083.9825 0.1451 -4.7096
Dipole moment in unit cell = 0.0000 -0.0000 -4.1391 D
Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e
siesta: 24 -118084.0878 -118083.8803 -118083.9722 0.0583 -4.7099
Dipole moment in unit cell = 0.0000 -0.0000 -4.1228 D
Electric field for dipole correction = -0.000000 0.000000 0.001140 Ry/Bohr/e
siesta: 25 -118084.0883 -118083.8802 -118083.9730 0.0603 -4.7114
Dipole moment in unit cell = 0.0000 -0.0000 -4.2490 D
Electric field for dipole correction = -0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 26 -118084.0917 -118083.8916 -118083.9852 0.0593 -4.7058
Dipole moment in unit cell = 0.0000 -0.0000 -4.2569 D
Electric field for dipole correction = -0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 27 -118084.0898 -118083.8995 -118083.9887 0.0572 -4.7045
Dipole moment in unit cell = 0.0000 -0.0000 -4.2168 D
Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 28 -118084.0791 -118083.9250 -118084.0137 0.0408 -4.7066
Dipole moment in unit cell = 0.0000 -0.0000 -4.2275 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 29 -118084.0826 -118083.9209 -118084.0165 0.0466 -4.7059
Dipole moment in unit cell = 0.0000 -0.0000 -4.2158 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 30 -118084.0764 -118083.9608 -118084.0532 0.0251 -4.7015
Dipole moment in unit cell = 0.0000 -0.0000 -4.3052 D
Electric field for dipole correction = -0.000000 0.000000 0.001190 Ry/Bohr/e
siesta: 31 -118084.0831 -118083.9619 -118084.0594 0.0511 -4.6926
Dipole moment in unit cell = 0.0000 -0.0000 -4.3198 D
Electric field for dipole correction = -0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 32 -118084.0790 -118084.0194 -118084.1093 0.0298 -4.6818
Dipole moment in unit cell = 0.0000 -0.0000 -4.2474 D
Electric field for dipole correction = -0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 33 -118084.0824 -118084.0208 -118084.1167 0.0356 -4.6960
Dipole moment in unit cell = 0.0000 -0.0000 -4.1939 D
Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: 34 -118084.0792 -118084.0545 -118084.1448 0.0194 -4.6964
Dipole moment in unit cell = 0.0000 -0.0000 -4.1952 D
Electric field for dipole correction = -0.000000 0.000000 0.001160 Ry/Bohr/e
siesta: 35 -118084.0789 -118084.0523 -118084.1463 0.0179 -4.6948
Dipole moment in unit cell = 0.0000 -0.0000 -4.1943 D
Electric field for dipole correction = -0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: 36 -118084.0781 -118084.0588 -118084.1531 0.0123 -4.6934
Dipole moment in unit cell = 0.0000 -0.0000 -4.1840 D
Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 37 -118084.0769 -118084.0601 -118084.1554 0.0112 -4.6944
Dipole moment in unit cell = 0.0000 -0.0000 -4.1826 D
Electric field for dipole correction = -0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 38 -118084.0758 -118084.0705 -118084.1664 0.0070 -4.6971
Dipole moment in unit cell = 0.0000 -0.0000 -4.1512 D
Electric field for dipole correction = -0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 39 -118084.0744 -118084.0771 -118084.1733 0.0071 -4.7110
Dipole moment in unit cell = 0.0000 -0.0000 -4.1579 D
Electric field for dipole correction = -0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 40 -118084.0741 -118084.0794 -118084.1764 0.0045 -4.7097
Dipole moment in unit cell = 0.0000 -0.0000 -4.1906 D
Electric field for dipole correction = -0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 41 -118084.0736 -118084.0803 -118084.1774 0.0027 -4.7070
Dipole moment in unit cell = 0.0000 -0.0000 -4.1976 D
Electric field for dipole correction = -0.000000 0.000000 0.001160 Ry/Bohr/e
siesta: 42 -118084.0739 -118084.0805 -118084.1777 0.0027 -4.7063
Dipole moment in unit cell = 0.0000 -0.0000 -4.2076 D
Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 43 -118084.0733 -118084.0843 -118084.1812 0.0024 -4.7047
Dipole moment in unit cell = 0.0000 -0.0000 -4.2251 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 44 -118084.0738 -118084.0795 -118084.1768 0.0028 -4.7032
Dipole moment in unit cell = 0.0000 -0.0000 -4.2281 D
Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e
siesta: 45 -118084.0737 -118084.0795 -118084.1761 0.0020 -4.7030
Dipole moment in unit cell = 0.0000 -0.0000 -4.2327 D
Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 46 -118084.0738 -118084.0805 -118084.1772 0.0031 -4.7026
Dipole moment in unit cell = 0.0000 -0.0000 -4.2314 D
Electric field for dipole correction = -0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 47 -118084.0736 -118084.0822 -118084.1787 0.0018 -4.7025
Dipole moment in unit cell = 0.0000 -0.0000 -4.2304 D
Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e
siesta: 48 -118084.0736 -118084.0826 -118084.1793 0.0016 -4.7025
Dipole moment in unit cell = 0.0000 -0.0000 -4.2242 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 49 -118084.0734 -118084.0827 -118084.1794 0.0014 -4.7028
Dipole moment in unit cell = 0.0000 -0.0000 -4.2240 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 50 -118084.0737 -118084.0815 -118084.1785 0.0021 -4.7023
Dipole moment in unit cell = 0.0000 -0.0000 -4.2230 D
Electric field for dipole correction = -0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 51 -118084.0737 -118084.0812 -118084.1779 0.0018 -4.7022
Dipole moment in unit cell = 0.0000 -0.0000 -4.2177 D
Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 52 -118084.0737 -118084.0804 -118084.1771 0.0013 -4.7029
Dipole moment in unit cell = 0.0000 -0.0000 -4.2173 D
Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 53 -118084.0736 -118084.0806 -118084.1773 0.0013 -4.7029
Dipole moment in unit cell = 0.0000 -0.0000 -4.2176 D
Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 54 -118084.0737 -118084.0800 -118084.1768 0.0014 -4.7028
Dipole moment in unit cell = 0.0000 -0.0000 -4.2174 D
Electric field for dipole correction = -0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 55 -118084.0737 -118084.0798 -118084.1766 0.0013 -4.7028
Dipole moment in unit cell = 0.0000 -0.0000 -4.2161 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 56 -118084.0737 -118084.0778 -118084.1746 0.0014 -4.7027
Dipole moment in unit cell = 0.0000 -0.0000 -4.2159 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 57 -118084.0737 -118084.0774 -118084.1742 0.0013 -4.7028
Dipole moment in unit cell = 0.0000 -0.0000 -4.2159 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 58 -118084.0737 -118084.0773 -118084.1741 0.0014 -4.7028
Dipole moment in unit cell = 0.0000 -0.0000 -4.2146 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 59 -118084.0737 -118084.0754 -118084.1722 0.0005 -4.7031
Dipole moment in unit cell = 0.0000 -0.0000 -4.2149 D
Electric field for dipole correction = -0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: E_KS(eV) = -118084.0754
siesta: Atomic forces (eV/Ang):
1 -0.852748 0.433280 1.256942
2 0.148144 -0.199062 0.190529
3 -0.768151 0.505489 1.308921
4 -0.070594 0.028525 0.257229
5 0.761473 0.445293 1.295737
6 0.086287 0.038602 0.246833
7 0.000255 -0.735745 1.188856
8 0.010138 -1.032986 0.440947
9 0.852286 0.441704 1.267057
10 -0.152558 -0.218539 0.194930
11 0.000330 0.141092 0.362316
12 -0.019715 -0.825142 1.245115
13 -0.471874 0.038376 -0.165960
14 -0.020096 -0.008982 0.069112
15 0.470311 0.050573 -0.125846
16 0.033043 0.039919 0.069193
17 0.004063 0.144931 -0.005774
18 -0.007916 -0.317694 0.107174
19 0.551325 0.151807 0.274557
20 0.142013 0.032602 -0.105965
21 -0.539916 0.142929 0.269131
22 -0.167666 0.037077 -0.116400
23 0.008534 0.736603 -0.307944
24 -0.020399 -0.434642 0.271340
25 -0.039294 -0.002987 -0.139616
26 0.026994 0.018862 -0.035522
27 0.046794 -0.001460 -0.157174
28 -0.028852 0.030098 -0.035745
29 -0.008725 0.029390 -0.167786
30 0.000167 -0.056103 0.106075
31 0.086468 0.077945 0.079799
32 -0.005261 -0.108232 -0.092020
33 -0.061703 0.090948 0.073745
34 -0.007845 -0.087418 -0.107443
35 0.000878 0.109982 -0.489051
36 0.000407 -0.159548 0.088260
37 -0.007282 0.056336 -0.134607
38 0.003294 -0.159505 -0.122293
39 0.141060 0.093424 -0.213971
40 -0.000355 -0.048583 -0.023435
41 -0.128859 0.120358 -0.203211
42 0.004512 -0.051740 -0.025028
43 -0.053473 -0.031437 -0.197516
44 -0.022554 0.024635 -0.069116
45 -0.037214 0.060631 -0.123569
46 -0.000478 0.009029 -0.116521
47 0.055804 -0.034481 -0.201182
48 0.054448 0.008725 -0.048720
49 -0.000461 -0.082444 0.445503
50 -0.000410 0.032413 0.223476
51 -0.022981 -0.013658 0.215725
52 0.053197 -0.011730 0.322995
53 0.023580 -0.016787 0.210352
54 -0.051706 -0.018258 0.321446
55 0.015095 0.087024 0.546011
56 -0.020571 -0.054891 0.415290
57 -0.020764 0.084022 0.482864
58 0.017983 -0.066227 0.353536
59 -0.001218 0.034407 0.383103
60 -0.001131 -0.022858 0.150168
61 -0.011294 -0.015746 0.035036
62 -0.007751 0.070622 0.033415
63 0.000063 -0.007168 0.041380
64 0.064847 0.046195 -0.018751
65 0.020305 -0.010826 0.047757
66 -0.050274 0.044357 -0.011149
67 -0.002484 -0.082027 -0.124428
68 -0.001049 0.052666 -0.121377
69 -0.003268 -0.067946 -0.164530
70 -0.002943 -0.010199 -0.043469
71 0.009276 -0.064860 -0.171350
72 0.006762 -0.005323 -0.047567
73 0.001362 0.013435 -0.028753
74 -0.000659 -0.005345 -0.015416
75 0.004430 0.011387 -0.026353
76 -0.005482 -0.000054 0.000940
77 -0.001331 0.010901 -0.030776
78 0.010960 -0.001938 -0.008347
79 0.000376 0.013667 0.035956
80 0.000387 -0.015306 0.018659
81 0.001386 0.010067 0.027875
82 0.002122 -0.005034 0.009761
83 0.000909 0.009966 0.033639
84 -0.001009 -0.007193 0.016571
85 0.000609 0.025342 0.084487
86 -0.002331 0.043501 0.086365
87 -0.002084 0.029164 0.093361
88 -0.003726 0.042467 0.076282
89 -0.000659 0.023598 0.091401
90 0.003061 0.042990 0.092493
91 -0.000636 -0.015853 -0.112433
92 -0.003096 -0.016130 -0.108917
93 0.000568 -0.014269 -0.116293
94 0.000986 -0.019029 -0.108279
95 -0.000870 -0.018466 -0.120617
96 0.001585 -0.011158 -0.105863
97 0.000246 0.024673 0.157173
98 0.001036 0.019627 0.158960
99 -0.000089 0.025167 0.157363
100 0.000771 0.020040 0.158946
101 0.000402 0.023999 0.157089
102 -0.000163 0.019442 0.159386
103 0.002108 -0.017893 0.019055
104 0.002140 -0.018489 0.015451
105 -0.001287 -0.017466 0.018273
106 -0.001327 -0.018048 0.013680
107 -0.000391 -0.016364 0.019388
108 0.000392 -0.017290 0.017300
109 0.000232 -0.171113 -0.168837
110 0.000064 -0.167598 -0.171849
111 -0.000273 -0.170132 -0.169129
112 -0.000073 -0.166996 -0.171405
113 -0.001022 -0.169419 -0.170047
114 -0.000910 -0.167918 -0.171299
115 -0.000650 0.067615 -0.204455
116 -0.001290 0.071051 -0.202992
117 -0.000129 0.067261 -0.203253
118 -0.000590 0.069288 -0.203917
119 0.000478 0.065037 -0.205376
120 0.000022 0.070431 -0.202886
121 -0.000237 0.067657 -0.341879
122 -0.000175 0.066109 -0.339182
123 0.000026 0.068566 -0.336480
124 0.000258 0.067005 -0.335822
125 0.000071 0.067055 -0.349787
126 0.000115 0.064795 -0.350515
127 -0.000045 -0.029923 -0.205301
128 0.000046 -0.030524 -0.207685
129 0.000040 -0.030771 -0.210259
130 -0.000041 -0.031008 -0.209828
131 0.000021 -0.028799 -0.196999
132 -0.000070 -0.028904 -0.196078
133 0.027861 0.117963 -3.524839
134 -0.004639 -0.171854 -2.820229
----------------------------------------
Tot 0.038085 -0.735382 -0.274709
----------------------------------------
Max 3.524839
Res 0.327955 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.524839 constrained
Stress-tensor-Voigt (kbar): -18.70 -18.95 -8.79 -0.00 -0.10 -0.01
(Free)E + p*V (eV/cell) -118032.9595
Target enthalpy (eV/cell) -118084.1722
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 2.416 1.183 0.008 0.226 0.316 0.228 0.052 0.045 0.048
0.069 0.053 0.065 0.053 0.070
134 2.555 1.413 0.004 0.216 0.315 0.225 0.032 0.039 0.037
0.056 0.050 0.057 0.051 0.059
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.717 1.840 -0.026 1.747 1.674 1.718 -0.094 -0.080 -0.090
0.006 0.005 0.004 0.006 0.007
2 6.767 1.843 -0.028 1.670 1.916 1.636 -0.079 -0.143 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.699 1.853 -0.028 1.707 1.694 1.700 -0.085 -0.082 -0.087
0.006 0.005 0.004 0.005 0.007
4 6.775 1.847 -0.030 1.679 1.894 1.656 -0.083 -0.142 -0.075
0.007 0.006 0.004 0.006 0.006
5 6.700 1.854 -0.028 1.706 1.697 1.698 -0.085 -0.083 -0.087
0.006 0.005 0.004 0.005 0.007
6 6.774 1.847 -0.030 1.679 1.893 1.656 -0.083 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
7 6.708 1.858 -0.031 1.697 1.730 1.687 -0.088 -0.092 -0.080
0.007 0.006 0.003 0.005 0.005
8 6.775 1.846 -0.030 1.677 1.902 1.647 -0.074 -0.141 -0.082
0.007 0.006 0.004 0.006 0.007
9 6.719 1.839 -0.026 1.748 1.674 1.721 -0.094 -0.079 -0.091
0.006 0.005 0.004 0.006 0.007
10 6.766 1.843 -0.028 1.670 1.914 1.636 -0.079 -0.143 -0.077
0.006 0.006 0.004 0.006 0.007
11 6.793 1.849 -0.033 1.679 1.909 1.662 -0.078 -0.145 -0.080
0.007 0.006 0.005 0.007 0.007
12 6.709 1.844 -0.026 1.708 1.675 1.737 -0.090 -0.078 -0.090
0.008 0.006 0.004 0.004 0.006
25 6.812 1.857 -0.042 1.776 1.737 1.761 -0.106 -0.102 -0.103
0.007 0.007 0.006 0.008 0.006
26 6.806 1.859 -0.042 1.755 1.766 1.744 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.813 1.857 -0.042 1.777 1.737 1.762 -0.106 -0.101 -0.103
0.007 0.008 0.006 0.008 0.006
28 6.806 1.859 -0.042 1.755 1.767 1.744 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.780 1.750 1.763 -0.108 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.752 1.747 1.752 -0.100 -0.106 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.812 1.858 -0.043 1.761 1.763 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.820 1.858 -0.044 1.772 1.746 1.768 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
33 6.811 1.858 -0.043 1.761 1.762 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.820 1.858 -0.044 1.772 1.746 1.769 -0.105 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
35 6.826 1.859 -0.045 1.772 1.758 1.766 -0.107 -0.107 -0.105
0.007 0.008 0.005 0.008 0.007
36 6.809 1.858 -0.042 1.756 1.764 1.751 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.821 1.854 -0.042 1.770 1.752 1.765 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.006
50 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
51 6.827 1.854 -0.042 1.771 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.756 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.772 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.756 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.818 1.855 -0.041 1.760 1.759 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.819 1.855 -0.042 1.762 1.762 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.041 1.761 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.762 1.761 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.761 1.763 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.768 1.759 1.769 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.765 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 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 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 11.170 0.327 0.255 1.973 1.980 1.966 1.977 1.973 0.007
0.006 0.008 0.006 0.007 0.227 0.236 0.221
14 11.144 0.321 0.247 1.951 1.978 1.963 1.976 1.961 0.010
0.008 0.010 0.008 0.010 0.234 0.236 0.232
15 11.169 0.325 0.257 1.973 1.980 1.966 1.977 1.973 0.007
0.006 0.008 0.006 0.007 0.227 0.236 0.221
16 11.144 0.321 0.247 1.951 1.978 1.963 1.976 1.961 0.010
0.008 0.010 0.008 0.010 0.234 0.236 0.232
17 11.158 0.284 0.286 1.978 1.973 1.964 1.980 1.968 0.006
0.007 0.007 0.005 0.005 0.239 0.235 0.219
18 11.163 0.362 0.224 1.957 1.981 1.968 1.978 1.968 0.008
0.006 0.009 0.008 0.009 0.210 0.234 0.241
19 11.165 0.349 0.230 1.965 1.978 1.970 1.980 1.966 0.008
0.007 0.009 0.006 0.008 0.236 0.236 0.219
20 11.152 0.288 0.284 1.969 1.978 1.963 1.973 1.974 0.006
0.006 0.008 0.007 0.007 0.222 0.233 0.234
21 11.165 0.349 0.230 1.965 1.977 1.969 1.980 1.966 0.008
0.007 0.009 0.006 0.008 0.236 0.236 0.219
22 11.151 0.286 0.285 1.969 1.978 1.963 1.973 1.974 0.006
0.006 0.008 0.007 0.007 0.222 0.233 0.234
23 11.134 0.259 0.299 1.971 1.972 1.961 1.979 1.964 0.008
0.007 0.008 0.006 0.007 0.238 0.235 0.219
24 11.173 0.354 0.232 1.964 1.981 1.969 1.976 1.965 0.008
0.006 0.009 0.008 0.008 0.215 0.236 0.244
37 11.182 0.362 0.222 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.229
38 11.171 0.344 0.233 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.233
39 11.172 0.335 0.237 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
40 11.182 0.363 0.222 1.973 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.232
41 11.172 0.335 0.237 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.231
42 11.182 0.363 0.222 1.973 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.232
43 11.183 0.362 0.222 1.975 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.225 0.235
44 11.179 0.355 0.227 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.229
45 11.180 0.355 0.227 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.226 0.235
46 11.173 0.338 0.235 1.975 1.978 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.230
47 11.181 0.359 0.223 1.975 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.225 0.235
48 11.178 0.354 0.227 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.229
61 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.229 0.232
62 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.234
63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
64 11.167 0.323 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.233
65 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 0.232
66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.233
67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
70 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 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 = 266 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.46517993 0.42779952 0.38110345 2 1 O
0.48353982 0.91858765 0.37483540 2 2 O
0.97198387 0.17596475 0.37970211 2 3 O
0.98610578 0.66917759 0.37559834 2 4 O
0.66327643 0.17608617 0.37964987 2 5 O
0.64913906 0.66917694 0.37551402 2 6 O
0.81777129 0.41028916 0.37950043 2 7 O
0.81764502 0.92199147 0.37488263 2 8 O
0.17012707 0.42792640 0.38117514 2 9 O
0.15180977 0.91863750 0.37494604 2 10 O
0.31771568 0.16808087 0.37648960 2 11 O
0.31762346 0.64748922 0.38201895 2 12 O
0.63980818 0.34361552 0.36472768 3 13 Zn
0.65148031 0.83645481 0.36561370 3 14 Zn
0.99555629 0.34428176 0.36462785 3 15 Zn
0.98385388 0.83618057 0.36564342 3 16 Zn
0.31773932 0.32456064 0.36274765 3 17 Zn
0.31768473 0.83362982 0.36735107 3 18 Zn
0.47650302 0.08275988 0.36525799 3 19 Zn
0.49040848 0.59002768 0.36271548 3 20 Zn
0.15905632 0.08264542 0.36526712 3 21 Zn
0.14442374 0.59010239 0.36269384 3 22 Zn
0.81747210 0.07408739 0.36240947 3 23 Zn
0.81779268 0.59465019 0.36534733 3 24 Zn
0.64970062 0.33087038 0.32448589 2 25 O
0.65085742 0.82926580 0.32238165 2 26 O
0.98570090 0.33097858 0.32452130 2 27 O
0.98457811 0.82926884 0.32244132 2 28 O
0.31770999 0.33023265 0.32235218 2 29 O
0.31764973 0.82604693 0.32384326 2 30 O
0.48515637 0.08177401 0.32244293 2 31 O
0.48283773 0.58013479 0.32203088 2 32 O
0.15016947 0.08162330 0.32249294 2 33 O
0.15270889 0.57995546 0.32208098 2 34 O
0.81766343 0.08202321 0.32258862 2 35 O
0.81763343 0.57935415 0.32257829 2 36 O
0.81772492 0.41229663 0.30937330 3 37 Zn
0.81770887 0.91302263 0.30941705 3 38 Zn
0.14966423 0.41201258 0.30886854 3 39 Zn
0.15188658 0.91247748 0.30961471 3 40 Zn
0.48570823 0.41183481 0.30886398 3 41 Zn
0.48348778 0.91249576 0.30962482 3 42 Zn
0.65098161 0.16337643 0.30866859 3 43 Zn
0.65199206 0.66341872 0.30857115 3 44 Zn
0.31792452 0.16153829 0.30841522 3 45 Zn
0.31770298 0.66420032 0.30750328 3 46 Zn
0.98450091 0.16344827 0.30876853 3 47 Zn
0.98314888 0.66359599 0.30865930 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
0.31653295 0.50022929 0.40451828 1 133 Al
0.81887627 0.24542282 0.40733669 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 -10.0585 D
Electric field for dipole correction = -0.000000 0.000000 0.002780 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.9881 -118085.1273 -118085.2240 0.7611 -4.2593
Dipole moment in unit cell = -0.0000 0.0000 36.3637 D
Electric field for dipole correction = 0.000000 -0.000000 -0.010051 Ry/Bohr/e
siesta: 2 -118293.5229 -118072.4855 -118072.4856 6.2463 -0.2702
Dipole moment in unit cell = 0.0000 -0.0000 -9.2195 D
Electric field for dipole correction = -0.000000 0.000000 0.002548 Ry/Bohr/e
siesta: 3 -118087.3658 -118085.1432 -118085.2874 0.7017 -4.2387
Dipole moment in unit cell = 0.0000 -0.0000 -3.2090 D
Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e
siesta: 4 -118086.0236 -118084.7963 -118084.7963 0.5846 -4.3754
Dipole moment in unit cell = 0.0000 -0.0000 -3.7155 D
Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e
siesta: 5 -118085.5802 -118084.8559 -118084.9446 0.4723 -4.4039
Dipole moment in unit cell = 0.0000 -0.0000 -4.1286 D
Electric field for dipole correction = -0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 6 -118085.4133 -118084.9029 -118084.9986 0.4524 -4.4289
Dipole moment in unit cell = 0.0000 -0.0000 -4.2059 D
Electric field for dipole correction = -0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 7 -118085.4050 -118084.9092 -118084.9825 0.4504 -4.4316
Dipole moment in unit cell = 0.0000 -0.0000 -4.1402 D
Electric field for dipole correction = -0.000000 0.000000 0.001144 Ry/Bohr/e
siesta: 8 -118085.2895 -118084.9182 -118084.9904 0.4231 -4.4478
Dipole moment in unit cell = 0.0000 -0.0000 -4.5791 D
Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 9 -118085.1414 -118084.9866 -118085.0654 0.2647 -4.4510
Dipole moment in unit cell = 0.0000 -0.0000 -4.7807 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 10 -118085.2020 -118085.0034 -118085.0533 0.3114 -4.4461
Dipole moment in unit cell = 0.0000 -0.0000 -4.7839 D
Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: 11 -118085.1979 -118085.0030 -118085.0307 0.3018 -4.4434
Dipole moment in unit cell = 0.0000 -0.0000 -4.3248 D
Electric field for dipole correction = -0.000000 0.000000 0.001195 Ry/Bohr/e
siesta: 12 -118085.2341 -118084.9799 -118085.0088 0.4011 -4.5593
Dipole moment in unit cell = 0.0000 -0.0000 -4.2875 D
Electric field for dipole correction = -0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 13 -118085.3246 -118084.9802 -118085.0293 0.4386 -4.6095
Dipole moment in unit cell = 0.0000 -0.0000 -4.2853 D
Electric field for dipole correction = -0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 14 -118085.3726 -118084.9786 -118085.0240 0.4481 -4.6298
Dipole moment in unit cell = 0.0000 -0.0000 -3.7150 D
Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e
siesta: 15 -118085.3455 -118084.9152 -118084.9463 0.4101 -4.6936
Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 16 -118085.3002 -118084.8998 -118084.9473 0.3866 -4.6840
Dipole moment in unit cell = 0.0000 -0.0000 -3.3766 D
Electric field for dipole correction = -0.000000 0.000000 0.000933 Ry/Bohr/e
siesta: 17 -118085.1376 -118084.8257 -118084.8725 0.2467 -4.6508
Dipole moment in unit cell = 0.0000 -0.0000 -3.3596 D
Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e
siesta: 18 -118085.1495 -118084.8272 -118084.8882 0.2590 -4.6563
Dipole moment in unit cell = 0.0000 -0.0000 -3.8542 D
Electric field for dipole correction = -0.000000 0.000000 0.001065 Ry/Bohr/e
siesta: 19 -118085.3063 -118084.8829 -118084.9450 0.3943 -4.6765
Dipole moment in unit cell = 0.0000 -0.0000 -4.0374 D
Electric field for dipole correction = -0.000000 0.000000 0.001116 Ry/Bohr/e
siesta: 20 -118085.3947 -118084.8787 -118084.9310 0.4288 -4.6885
Dipole moment in unit cell = 0.0000 -0.0000 -4.4688 D
Electric field for dipole correction = -0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 21 -118085.3464 -118084.8348 -118084.8943 0.3867 -4.5702
Dipole moment in unit cell = 0.0000 -0.0000 -4.4664 D
Electric field for dipole correction = -0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 22 -118085.3461 -118084.8099 -118084.8544 0.3737 -4.5597
Dipole moment in unit cell = 0.0000 -0.0000 -4.0172 D
Electric field for dipole correction = -0.000000 0.000000 0.001110 Ry/Bohr/e
siesta: 23 -118085.2851 -118084.8604 -118084.9068 0.3711 -4.6226
Dipole moment in unit cell = 0.0000 -0.0000 -4.5624 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 24 -118085.3663 -118084.8634 -118084.9069 0.4046 -4.5739
Dipole moment in unit cell = 0.0000 -0.0000 -3.5946 D
Electric field for dipole correction = -0.000000 0.000000 0.000994 Ry/Bohr/e
siesta: 25 -118085.2609 -118084.7396 -118084.7817 0.3628 -4.7121
Dipole moment in unit cell = 0.0000 -0.0000 -3.5809 D
Electric field for dipole correction = -0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 26 -118085.2671 -118084.7213 -118084.7831 0.3589 -4.7158
Dipole moment in unit cell = 0.0000 -0.0000 -3.5205 D
Electric field for dipole correction = -0.000000 0.000000 0.000973 Ry/Bohr/e
siesta: 27 -118085.1056 -118084.6674 -118084.7314 0.3259 -4.6339
Dipole moment in unit cell = 0.0000 -0.0000 -3.6225 D
Electric field for dipole correction = -0.000000 0.000000 0.001001 Ry/Bohr/e
siesta: 28 -118085.0873 -118084.7085 -118084.7955 0.1890 -4.6126
Dipole moment in unit cell = 0.0000 -0.0000 -3.9003 D
Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e
siesta: 29 -118085.2073 -118084.7604 -118084.8433 0.3372 -4.6515
Dipole moment in unit cell = 0.0000 -0.0000 -3.8861 D
Electric field for dipole correction = -0.000000 0.000000 0.001074 Ry/Bohr/e
siesta: 30 -118085.1939 -118084.7545 -118084.7964 0.3290 -4.6482
Dipole moment in unit cell = 0.0000 -0.0000 -3.9676 D
Electric field for dipole correction = -0.000000 0.000000 0.001097 Ry/Bohr/e
siesta: 31 -118085.1657 -118084.7296 -118084.7722 0.2932 -4.6155
Dipole moment in unit cell = 0.0000 -0.0000 -3.8473 D
Electric field for dipole correction = -0.000000 0.000000 0.001063 Ry/Bohr/e
siesta: 32 -118085.2050 -118084.7302 -118084.7701 0.3332 -4.6614
Dipole moment in unit cell = 0.0000 -0.0000 -3.8982 D
Electric field for dipole correction = -0.000000 0.000000 0.001077 Ry/Bohr/e
siesta: 33 -118085.2078 -118084.7060 -118084.7543 0.3308 -4.6542
Dipole moment in unit cell = 0.0000 -0.0000 -3.5476 D
Electric field for dipole correction = -0.000000 0.000000 0.000981 Ry/Bohr/e
siesta: 34 -118085.1635 -118084.7353 -118084.7830 0.3064 -4.6833
Dipole moment in unit cell = 0.0000 -0.0000 -3.6364 D
Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e
siesta: 35 -118085.1685 -118084.7291 -118084.7856 0.3084 -4.6738
Dipole moment in unit cell = 0.0000 -0.0000 -3.4616 D
Electric field for dipole correction = -0.000000 0.000000 0.000957 Ry/Bohr/e
siesta: 36 -118085.0959 -118084.7488 -118084.8001 0.2368 -4.6614
Dipole moment in unit cell = 0.0000 -0.0000 -3.5071 D
Electric field for dipole correction = -0.000000 0.000000 0.000969 Ry/Bohr/e
siesta: 37 -118085.1567 -118084.7016 -118084.7644 0.2877 -4.6826
Dipole moment in unit cell = 0.0000 -0.0000 -3.3130 D
Electric field for dipole correction = -0.000000 0.000000 0.000916 Ry/Bohr/e
siesta: 38 -118085.0479 -118084.7040 -118084.7600 0.1793 -4.6764
Dipole moment in unit cell = 0.0000 -0.0000 -3.7130 D
Electric field for dipole correction = -0.000000 0.000000 0.001026 Ry/Bohr/e
siesta: 39 -118085.0849 -118084.7029 -118084.7919 0.1935 -4.6327
Dipole moment in unit cell = 0.0000 -0.0000 -3.7416 D
Electric field for dipole correction = -0.000000 0.000000 0.001034 Ry/Bohr/e
siesta: 40 -118085.1039 -118084.7012 -118084.7547 0.2315 -4.6345
Dipole moment in unit cell = 0.0000 -0.0000 -3.7825 D
Electric field for dipole correction = -0.000000 0.000000 0.001045 Ry/Bohr/e
siesta: 41 -118085.0898 -118084.6912 -118084.7409 0.1990 -4.6218
Dipole moment in unit cell = 0.0000 -0.0000 -3.7334 D
Electric field for dipole correction = -0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 42 -118085.0858 -118084.7069 -118084.7585 0.1866 -4.6289
Dipole moment in unit cell = 0.0000 -0.0000 -3.8006 D
Electric field for dipole correction = -0.000000 0.000000 0.001050 Ry/Bohr/e
siesta: 43 -118085.0879 -118084.6805 -118084.7323 0.1857 -4.6193
Dipole moment in unit cell = 0.0000 -0.0000 -3.6436 D
Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e
siesta: 44 -118085.0603 -118084.7214 -118084.7729 0.1124 -4.6343
Dipole moment in unit cell = 0.0000 -0.0000 -3.7023 D
Electric field for dipole correction = -0.000000 0.000000 0.001023 Ry/Bohr/e
siesta: 45 -118085.0633 -118084.7151 -118084.7770 0.1247 -4.6267
Dipole moment in unit cell = 0.0000 -0.0000 -3.7058 D
Electric field for dipole correction = -0.000000 0.000000 0.001024 Ry/Bohr/e
siesta: 46 -118085.0635 -118084.7230 -118084.7828 0.1198 -4.6255
Dipole moment in unit cell = 0.0000 -0.0000 -3.8109 D
Electric field for dipole correction = -0.000000 0.000000 0.001053 Ry/Bohr/e
siesta: 47 -118085.0724 -118084.7352 -118084.7956 0.1446 -4.6125
Dipole moment in unit cell = 0.0000 -0.0000 -3.8480 D
Electric field for dipole correction = -0.000000 0.000000 0.001064 Ry/Bohr/e
siesta: 48 -118085.0616 -118084.7695 -118084.8269 0.1183 -4.6036
Dipole moment in unit cell = 0.0000 -0.0000 -3.5734 D
Electric field for dipole correction = -0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 49 -118085.0901 -118084.8777 -118084.9384 0.2200 -4.6513
Dipole moment in unit cell = 0.0000 -0.0000 -3.5684 D
Electric field for dipole correction = -0.000000 0.000000 0.000986 Ry/Bohr/e
siesta: 50 -118085.0420 -118084.9241 -118084.9820 0.0751 -4.6414
Dipole moment in unit cell = 0.0000 -0.0000 -3.6412 D
Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 51 -118085.0292 -118084.9433 -118085.0170 0.0857 -4.6272
Dipole moment in unit cell = 0.0000 -0.0000 -3.6397 D
Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 52 -118085.0510 -118084.8510 -118084.9362 0.0890 -4.6335
Dipole moment in unit cell = 0.0000 -0.0000 -3.6467 D
Electric field for dipole correction = -0.000000 0.000000 0.001008 Ry/Bohr/e
siesta: 53 -118085.0503 -118084.8973 -118084.9617 0.0807 -4.6326
Dipole moment in unit cell = 0.0000 -0.0000 -3.7413 D
Electric field for dipole correction = -0.000000 0.000000 0.001034 Ry/Bohr/e
siesta: 54 -118085.0377 -118084.9852 -118085.0497 0.0155 -4.6136
Dipole moment in unit cell = 0.0000 -0.0000 -3.7340 D
Electric field for dipole correction = -0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 55 -118085.0360 -118085.0003 -118085.0721 0.0155 -4.6134
Dipole moment in unit cell = 0.0000 -0.0000 -3.6914 D
Electric field for dipole correction = -0.000000 0.000000 0.001020 Ry/Bohr/e
siesta: 56 -118085.0370 -118085.0198 -118085.0929 0.0160 -4.6163
Dipole moment in unit cell = 0.0000 -0.0000 -3.7144 D
Electric field for dipole correction = -0.000000 0.000000 0.001027 Ry/Bohr/e
siesta: 57 -118085.0398 -118084.9928 -118085.0657 0.0338 -4.6158
Dipole moment in unit cell = 0.0000 -0.0000 -3.6781 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 58 -118085.0401 -118085.0098 -118085.0790 0.0378 -4.6204
Dipole moment in unit cell = 0.0000 -0.0000 -3.6695 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 59 -118085.0396 -118085.0111 -118085.0801 0.0336 -4.6212
Dipole moment in unit cell = 0.0000 -0.0000 -3.6257 D
Electric field for dipole correction = -0.000000 0.000000 0.001002 Ry/Bohr/e
siesta: 60 -118085.0335 -118085.0472 -118085.1167 0.0112 -4.6233
Dipole moment in unit cell = 0.0000 -0.0000 -3.6235 D
Electric field for dipole correction = -0.000000 0.000000 0.001002 Ry/Bohr/e
siesta: 61 -118085.0349 -118085.0299 -118085.1051 0.0079 -4.6250
Dipole moment in unit cell = 0.0000 -0.0000 -3.6361 D
Electric field for dipole correction = -0.000000 0.000000 0.001005 Ry/Bohr/e
siesta: 62 -118085.0330 -118085.0588 -118085.1324 0.0069 -4.6213
Dipole moment in unit cell = 0.0000 -0.0000 -3.6406 D
Electric field for dipole correction = -0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 63 -118085.0337 -118085.0480 -118085.1230 0.0051 -4.6217
Dipole moment in unit cell = 0.0000 -0.0000 -3.6285 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 64 -118085.0333 -118085.0457 -118085.1200 0.0042 -4.6244
Dipole moment in unit cell = 0.0000 -0.0000 -3.6315 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 65 -118085.0334 -118085.0463 -118085.1210 0.0047 -4.6241
Dipole moment in unit cell = 0.0000 -0.0000 -3.6341 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 66 -118085.0336 -118085.0460 -118085.1204 0.0052 -4.6238
Dipole moment in unit cell = 0.0000 -0.0000 -3.6423 D
Electric field for dipole correction = -0.000000 0.000000 0.001007 Ry/Bohr/e
siesta: 67 -118085.0335 -118085.0395 -118085.1138 0.0057 -4.6229
Dipole moment in unit cell = 0.0000 -0.0000 -3.6493 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 68 -118085.0340 -118085.0351 -118085.1094 0.0061 -4.6225
Dipole moment in unit cell = 0.0000 -0.0000 -3.6508 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 69 -118085.0338 -118085.0349 -118085.1088 0.0051 -4.6223
Dipole moment in unit cell = 0.0000 -0.0000 -3.6606 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 70 -118085.0331 -118085.0220 -118085.0960 0.0021 -4.6217
Dipole moment in unit cell = 0.0000 -0.0000 -3.6608 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 71 -118085.0333 -118085.0197 -118085.0940 0.0019 -4.6217
Dipole moment in unit cell = 0.0000 -0.0000 -3.6622 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 72 -118085.0332 -118085.0194 -118085.0937 0.0019 -4.6215
Dipole moment in unit cell = 0.0000 -0.0000 -3.6614 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 73 -118085.0332 -118085.0206 -118085.0950 0.0020 -4.6215
Dipole moment in unit cell = 0.0000 -0.0000 -3.6608 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 74 -118085.0332 -118085.0199 -118085.0943 0.0019 -4.6217
Dipole moment in unit cell = 0.0000 -0.0000 -3.6614 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 75 -118085.0333 -118085.0196 -118085.0940 0.0020 -4.6214
Dipole moment in unit cell = 0.0000 -0.0000 -3.6613 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 76 -118085.0332 -118085.0193 -118085.0936 0.0020 -4.6215
Dipole moment in unit cell = 0.0000 -0.0000 -3.6619 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 77 -118085.0333 -118085.0197 -118085.0941 0.0020 -4.6214
Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 78 -118085.0332 -118085.0189 -118085.0933 0.0019 -4.6213
Dipole moment in unit cell = 0.0000 -0.0000 -3.6631 D
Electric field for dipole correction = -0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 79 -118085.0332 -118085.0188 -118085.0932 0.0019 -4.6213
Dipole moment in unit cell = 0.0000 -0.0000 -3.6632 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 80 -118085.0333 -118085.0192 -118085.0936 0.0019 -4.6212
Dipole moment in unit cell = 0.0000 -0.0000 -3.6639 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 81 -118085.0332 -118085.0213 -118085.0956 0.0020 -4.6210
Dipole moment in unit cell = 0.0000 -0.0000 -3.6639 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 82 -118085.0332 -118085.0213 -118085.0956 0.0020 -4.6210
Dipole moment in unit cell = 0.0000 -0.0000 -3.6636 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 83 -118085.0331 -118085.0234 -118085.0977 0.0020 -4.6209
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: 84 -118085.0331 -118085.0242 -118085.0986 0.0020 -4.6202
Dipole moment in unit cell = 0.0000 -0.0000 -3.6668 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 85 -118085.0331 -118085.0249 -118085.0993 0.0020 -4.6203
Dipole moment in unit cell = 0.0000 -0.0000 -3.6653 D
Electric field for dipole correction = -0.000000 0.000000 0.001013 Ry/Bohr/e
siesta: 86 -118085.0331 -118085.0264 -118085.1008 0.0020 -4.6205
Dipole moment in unit cell = 0.0000 -0.0000 -3.6693 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 87 -118085.0331 -118085.0314 -118085.1058 0.0021 -4.6189
Dipole moment in unit cell = 0.0000 -0.0000 -3.6730 D
Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e
siesta: 88 -118085.0331 -118085.0318 -118085.1061 0.0022 -4.6182
Dipole moment in unit cell = 0.0000 -0.0000 -3.6729 D
Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e
siesta: 89 -118085.0331 -118085.0318 -118085.1061 0.0022 -4.6182
Dipole moment in unit cell = 0.0000 -0.0000 -3.6711 D
Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e
siesta: 90 -118085.0331 -118085.0314 -118085.1057 0.0019 -4.6184
Dipole moment in unit cell = 0.0000 -0.0000 -3.6708 D
Electric field for dipole correction = -0.000000 0.000000 0.001015 Ry/Bohr/e
siesta: 91 -118085.0331 -118085.0308 -118085.1052 0.0019 -4.6184
Dipole moment in unit cell = 0.0000 -0.0000 -3.6686 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 92 -118085.0330 -118085.0319 -118085.1062 0.0017 -4.6186
Dipole moment in unit cell = 0.0000 -0.0000 -3.6698 D
Electric field for dipole correction = -0.000000 0.000000 0.001014 Ry/Bohr/e
siesta: 93 -118085.0330 -118085.0313 -118085.1058 0.0016 -4.6185
Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 94 -118085.0331 -118085.0280 -118085.1024 0.0009 -4.6176
Dipole moment in unit cell = 0.0000 -0.0000 -3.6761 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 95 -118085.0331 -118085.0277 -118085.1020 0.0009 -4.6177
Dipole moment in unit cell = 0.0000 -0.0000 -3.6766 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 96 -118085.0330 -118085.0269 -118085.1011 0.0011 -4.6177
Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 97 -118085.0330 -118085.0251 -118085.0994 0.0010 -4.6179
Dipole moment in unit cell = 0.0000 -0.0000 -3.6768 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 98 -118085.0331 -118085.0252 -118085.0995 0.0010 -4.6179
Dipole moment in unit cell = 0.0000 -0.0000 -3.6778 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 99 -118085.0331 -118085.0242 -118085.0986 0.0008 -4.6176
Dipole moment in unit cell = 0.0000 -0.0000 -3.6779 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 100 -118085.0331 -118085.0242 -118085.0985 0.0008 -4.6176
Dipole moment in unit cell = 0.0000 -0.0000 -3.6784 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 101 -118085.0331 -118085.0264 -118085.1007 0.0007 -4.6175
Dipole moment in unit cell = 0.0000 -0.0000 -3.6790 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 102 -118085.0331 -118085.0258 -118085.1001 0.0007 -4.6175
Dipole moment in unit cell = 0.0000 -0.0000 -3.6787 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 103 -118085.0331 -118085.0271 -118085.1014 0.0007 -4.6174
Dipole moment in unit cell = 0.0000 -0.0000 -3.6783 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 104 -118085.0331 -118085.0271 -118085.1014 0.0007 -4.6174
Dipole moment in unit cell = 0.0000 -0.0000 -3.6778 D
Electric field for dipole correction = -0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 105 -118085.0331 -118085.0272 -118085.1015 0.0007 -4.6174
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: 106 -118085.0330 -118085.0285 -118085.1028 0.0006 -4.6179
Dipole moment in unit cell = 0.0000 -0.0000 -3.6756 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 107 -118085.0331 -118085.0284 -118085.1027 0.0006 -4.6179
Dipole moment in unit cell = 0.0000 -0.0000 -3.6766 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 108 -118085.0331 -118085.0284 -118085.1026 0.0006 -4.6177
Dipole moment in unit cell = 0.0000 -0.0000 -3.6769 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 109 -118085.0331 -118085.0286 -118085.1029 0.0006 -4.6177
Dipole moment in unit cell = 0.0000 -0.0000 -3.6765 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 110 -118085.0331 -118085.0288 -118085.1031 0.0006 -4.6178
Dipole moment in unit cell = 0.0000 -0.0000 -3.6765 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: 111 -118085.0331 -118085.0306 -118085.1049 0.0004 -4.6176
Dipole moment in unit cell = 0.0000 -0.0000 -3.6761 D
Electric field for dipole correction = -0.000000 0.000000 0.001016 Ry/Bohr/e
siesta: E_KS(eV) = -118085.0325
siesta: Atomic forces (eV/Ang):
1 -0.683522 0.295859 1.138178
2 0.212601 -0.268368 0.234523
3 -0.698988 0.639957 1.244867
4 -0.139103 0.063869 0.351108
5 0.700002 0.569527 1.241615
6 0.149448 0.075252 0.328098
7 0.003568 -0.745575 1.130682
8 0.014772 -1.653092 0.704225
9 0.650541 0.283452 1.137635
10 -0.219820 -0.300175 0.238718
11 0.000281 0.180120 0.480351
12 -0.030843 -0.606205 1.216810
13 0.108971 0.037267 0.773445
14 -0.062757 0.015781 0.135070
15 -0.119674 0.023893 0.796849
16 0.076979 0.092156 0.136937
17 0.006614 0.181851 0.210538
18 -0.016460 -0.261439 0.148242
19 0.655865 0.064154 0.392999
20 0.148823 -0.001584 0.017146
21 -0.660282 0.046822 0.391395
22 -0.147390 0.010371 0.017161
23 0.019842 1.767069 0.361825
24 -0.050189 -0.446329 0.422325
25 -0.020978 -0.052300 -0.514665
26 0.046806 0.041066 -0.051028
27 0.029471 -0.051468 -0.556811
28 -0.049544 0.060047 -0.050077
29 -0.013291 0.034697 -0.358147
30 0.002093 -0.030744 0.100225
31 0.090099 0.096045 0.062966
32 -0.008628 -0.180575 -0.228371
33 -0.041820 0.118259 0.048636
34 -0.015622 -0.145032 -0.248726
35 -0.000588 0.202712 -0.993229
36 -0.001402 -0.208013 0.056059
37 -0.011425 0.093914 -0.122362
38 0.005193 -0.271877 -0.189170
39 0.217245 0.149415 -0.264781
40 0.008325 -0.098060 -0.028492
41 -0.201042 0.201119 -0.244335
42 -0.010823 -0.104084 -0.025705
43 -0.091466 0.002812 -0.234372
44 -0.036293 0.037528 -0.087634
45 -0.058761 0.108413 -0.171561
46 -0.000812 0.014450 -0.110764
47 0.088349 -0.028119 -0.229538
48 0.087187 -0.008216 -0.064755
49 -0.000262 -0.114198 0.494672
50 -0.000346 0.063950 0.244790
51 -0.030317 -0.028228 0.255063
52 0.056231 0.004741 0.337000
53 0.030612 -0.031062 0.247604
54 -0.054802 -0.001563 0.335182
55 0.027397 0.111621 0.606042
56 -0.023618 -0.077859 0.429350
57 -0.033492 0.109489 0.539749
58 0.021100 -0.089063 0.365595
59 -0.001112 0.054481 0.427437
60 -0.001016 -0.043435 0.152621
61 -0.011543 -0.049547 -0.017740
62 -0.007936 0.104724 0.000547
63 -0.013966 -0.035818 0.005345
64 0.070857 0.073071 -0.055718
65 0.034878 -0.039859 0.012518
66 -0.056234 0.070992 -0.047724
67 -0.002943 -0.097535 -0.172952
68 -0.001440 0.066034 -0.140637
69 0.000902 -0.070284 -0.227758
70 0.000443 -0.005758 -0.056544
71 0.005498 -0.067635 -0.234126
72 0.003865 -0.001498 -0.060469
73 0.001367 0.021606 -0.006174
74 -0.000608 -0.015060 0.002580
75 0.006716 0.018563 -0.006621
76 -0.006034 -0.008242 0.018668
77 -0.003611 0.018154 -0.010954
78 0.011489 -0.010057 0.009328
79 0.000383 0.014933 0.062845
80 0.000455 -0.015805 0.027840
81 0.000539 0.009472 0.058586
82 0.001530 -0.004483 0.018769
83 0.001755 0.009474 0.064339
84 -0.000453 -0.006622 0.025706
85 0.001394 0.020783 0.069253
86 -0.002007 0.048176 0.079029
87 -0.002077 0.025363 0.081839
88 -0.003716 0.046949 0.067429
89 -0.001459 0.019048 0.076176
90 0.002736 0.047622 0.085177
91 0.000684 -0.010419 -0.126564
92 -0.003216 -0.021054 -0.114353
93 0.000562 -0.008445 -0.131322
94 0.001016 -0.024745 -0.114351
95 -0.002177 -0.013027 -0.134779
96 0.001663 -0.016032 -0.111358
97 0.000247 0.025999 0.162040
98 0.001074 0.018367 0.161366
99 -0.000289 0.026743 0.162319
100 0.000699 0.018763 0.161653
101 0.000537 0.025553 0.162071
102 -0.000100 0.018172 0.162136
103 0.002121 -0.019724 0.024447
104 0.002134 -0.017733 0.017540
105 -0.001088 -0.019297 0.023413
106 -0.001318 -0.017376 0.015595
107 -0.000622 -0.018221 0.024560
108 0.000368 -0.016633 0.019205
109 0.000211 -0.171789 -0.170301
110 -0.000052 -0.165506 -0.172698
111 -0.000265 -0.170805 -0.170596
112 0.000038 -0.164895 -0.172253
113 -0.001018 -0.170048 -0.171655
114 -0.000898 -0.165805 -0.172209
115 -0.000584 0.066862 -0.205973
116 -0.001225 0.070996 -0.202943
117 -0.000192 0.066511 -0.204773
118 -0.000661 0.069243 -0.203873
119 0.000483 0.064383 -0.206685
120 0.000026 0.070299 -0.202805
121 -0.000227 0.067691 -0.341617
122 -0.000144 0.065878 -0.339312
123 0.000033 0.068611 -0.336188
124 0.000272 0.066746 -0.335917
125 0.000090 0.067076 -0.349524
126 0.000071 0.064574 -0.350654
127 -0.000052 -0.029935 -0.205195
128 0.000054 -0.030443 -0.207664
129 0.000040 -0.030766 -0.210161
130 -0.000041 -0.030931 -0.209805
131 0.000028 -0.028811 -0.196892
132 -0.000078 -0.028823 -0.196059
133 0.061286 0.126071 -3.719752
134 -0.012951 -0.149676 -3.844454
----------------------------------------
Tot -0.000752 -0.280147 0.171428
----------------------------------------
Max 3.844454
Res 0.379864 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.844454 constrained
Stress-tensor-Voigt (kbar): -18.42 -18.89 -9.58 -0.00 0.03 -0.02
(Free)E + p*V (eV/cell) -118033.3948
Target enthalpy (eV/cell) -118085.1068
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 2.304 0.982 0.014 0.235 0.296 0.237 0.069 0.048 0.065
0.085 0.058 0.073 0.057 0.084
134 2.484 1.277 0.006 0.227 0.316 0.237 0.041 0.040 0.047
0.063 0.050 0.061 0.052 0.067
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.722 1.831 -0.024 1.760 1.664 1.732 -0.097 -0.079 -0.094
0.006 0.005 0.005 0.006 0.007
2 6.776 1.842 -0.029 1.671 1.919 1.645 -0.078 -0.145 -0.078
0.006 0.006 0.004 0.006 0.007
3 6.680 1.848 -0.023 1.712 1.651 1.711 -0.085 -0.074 -0.086
0.005 0.004 0.004 0.005 0.007
4 6.785 1.846 -0.031 1.686 1.900 1.656 -0.084 -0.143 -0.074
0.007 0.006 0.004 0.006 0.006
5 6.680 1.849 -0.023 1.712 1.654 1.710 -0.085 -0.075 -0.086
0.005 0.004 0.004 0.005 0.006
6 6.784 1.846 -0.031 1.686 1.898 1.655 -0.084 -0.143 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.689 1.856 -0.027 1.710 1.693 1.685 -0.087 -0.084 -0.081
0.007 0.005 0.003 0.004 0.005
8 6.784 1.846 -0.031 1.677 1.895 1.661 -0.071 -0.141 -0.084
0.007 0.007 0.005 0.007 0.008
9 6.724 1.830 -0.024 1.762 1.664 1.736 -0.097 -0.079 -0.095
0.006 0.005 0.005 0.006 0.007
10 6.775 1.843 -0.029 1.671 1.917 1.645 -0.078 -0.145 -0.078
0.006 0.006 0.004 0.006 0.007
11 6.803 1.849 -0.035 1.685 1.911 1.665 -0.078 -0.145 -0.080
0.007 0.007 0.005 0.007 0.007
12 6.714 1.836 -0.024 1.731 1.657 1.748 -0.095 -0.075 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.819 1.858 -0.044 1.786 1.729 1.767 -0.109 -0.099 -0.105
0.007 0.008 0.006 0.008 0.006
26 6.810 1.858 -0.042 1.754 1.773 1.744 -0.101 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.820 1.858 -0.044 1.787 1.729 1.768 -0.109 -0.099 -0.105
0.007 0.008 0.006 0.008 0.006
28 6.810 1.858 -0.042 1.754 1.774 1.745 -0.101 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.828 1.858 -0.045 1.788 1.745 1.764 -0.109 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.751 1.747 1.756 -0.100 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.815 1.858 -0.043 1.766 1.764 1.749 -0.105 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.822 1.858 -0.045 1.774 1.740 1.774 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.815 1.858 -0.043 1.766 1.764 1.750 -0.104 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.822 1.858 -0.045 1.774 1.740 1.775 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.836 1.860 -0.048 1.783 1.753 1.773 -0.110 -0.105 -0.107
0.007 0.009 0.006 0.008 0.007
36 6.813 1.858 -0.043 1.757 1.766 1.754 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.773 1.750 1.767 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.774 1.754 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.767 1.756 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.767 1.756 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.855 -0.042 1.762 1.756 1.766 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.820 1.855 -0.042 1.763 1.763 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.756 1.767 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.761 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.762 1.762 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 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 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
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 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.178 0.346 0.245 1.975 1.980 1.965 1.977 1.975 0.006
0.007 0.008 0.007 0.007 0.228 0.233 0.220
14 11.150 0.323 0.245 1.954 1.979 1.965 1.977 1.964 0.009
0.007 0.009 0.007 0.009 0.234 0.236 0.233
15 11.177 0.345 0.246 1.976 1.980 1.965 1.977 1.975 0.006
0.007 0.008 0.007 0.007 0.228 0.233 0.220
16 11.150 0.323 0.245 1.954 1.979 1.966 1.977 1.964 0.009
0.007 0.009 0.007 0.009 0.234 0.236 0.233
17 11.156 0.281 0.291 1.979 1.974 1.965 1.980 1.969 0.006
0.007 0.007 0.005 0.004 0.237 0.233 0.218
18 11.174 0.371 0.221 1.960 1.983 1.970 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.205 0.235 0.244
19 11.178 0.360 0.228 1.967 1.978 1.972 1.981 1.968 0.007
0.007 0.008 0.006 0.007 0.238 0.236 0.217
20 11.149 0.286 0.288 1.970 1.978 1.963 1.973 1.976 0.005
0.006 0.008 0.007 0.006 0.220 0.231 0.233
21 11.178 0.360 0.228 1.967 1.978 1.972 1.981 1.968 0.007
0.007 0.008 0.006 0.007 0.238 0.236 0.217
22 11.149 0.284 0.289 1.970 1.978 1.963 1.973 1.976 0.005
0.006 0.007 0.007 0.006 0.219 0.231 0.233
23 11.131 0.261 0.300 1.974 1.970 1.959 1.979 1.964 0.007
0.008 0.008 0.006 0.006 0.240 0.231 0.218
24 11.187 0.367 0.228 1.965 1.982 1.972 1.976 1.967 0.007
0.005 0.008 0.007 0.008 0.212 0.236 0.247
37 11.183 0.362 0.221 1.977 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
38 11.174 0.343 0.233 1.973 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.226 0.227 0.235
39 11.173 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
40 11.185 0.367 0.219 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
41 11.173 0.334 0.237 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
42 11.185 0.367 0.219 1.974 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.232
43 11.183 0.362 0.222 1.975 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.226 0.235
44 11.181 0.357 0.225 1.975 1.979 1.975 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.228
45 11.183 0.357 0.225 1.976 1.980 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.226 0.227 0.235
46 11.173 0.338 0.235 1.976 1.978 1.972 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.229 0.229
47 11.181 0.359 0.223 1.975 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.226 0.235
48 11.181 0.356 0.226 1.975 1.979 1.975 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.228
61 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.232
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
65 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 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 0.230 0.230 0.230
69 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 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 0.231 0.231 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 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 0.228 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 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 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 282 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.46105367 0.42989817 0.38208111 2 1 O
0.48358684 0.91851209 0.37492226 2 2 O
0.96773204 0.17793779 0.38095698 2 3 O
0.98654073 0.66886330 0.37567999 2 4 O
0.66749499 0.17808673 0.38088116 2 5 O
0.64881764 0.66886575 0.37560320 2 6 O
0.81783217 0.40659387 0.38057163 2 7 O
0.81765582 0.92232375 0.37499895 2 8 O
0.17434336 0.43010992 0.38217870 2 9 O
0.15177402 0.91856779 0.37503482 2 10 O
0.31771964 0.16850431 0.37662785 2 11 O
0.31765884 0.64285238 0.38299833 2 12 O
0.63651400 0.34543711 0.36372415 3 13 Zn
0.65157694 0.83629456 0.36556853 3 14 Zn
0.99891273 0.34636089 0.36359517 3 15 Zn
0.98373996 0.83589763 0.36559395 3 16 Zn
0.31775558 0.32291588 0.36235078 3 17 Zn
0.31770980 0.83493776 0.36723502 3 18 Zn
0.47380334 0.08150666 0.36507986 3 19 Zn
0.49184662 0.59083611 0.36238266 3 20 Zn
0.16178553 0.08137237 0.36508772 3 21 Zn
0.14289584 0.59090323 0.36233881 3 22 Zn
0.81742602 0.06947937 0.36131740 3 23 Zn
0.81788807 0.59687917 0.36518477 3 24 Zn
0.64952520 0.33104303 0.32469038 2 25 O
0.65084219 0.82923863 0.32235377 2 26 O
0.98587842 0.33113817 0.32473050 2 27 O
0.98459257 0.82922387 0.32241133 2 28 O
0.31771727 0.33042308 0.32248436 2 29 O
0.31764083 0.82570985 0.32388576 2 30 O
0.48537211 0.08208778 0.32249892 2 31 O
0.48267645 0.58008829 0.32214655 2 32 O
0.14985952 0.08191049 0.32255550 2 33 O
0.15293434 0.57985616 0.32219116 2 34 O
0.81768551 0.08228861 0.32269142 2 35 O
0.81766019 0.57908132 0.32264646 2 36 O
0.81774424 0.41244974 0.30925633 3 37 Zn
0.81769797 0.91303354 0.30940658 3 38 Zn
0.14957501 0.41198003 0.30876405 3 39 Zn
0.15178676 0.91252242 0.30960294 3 40 Zn
0.48577152 0.41173149 0.30875233 3 41 Zn
0.48359098 0.91253574 0.30960931 3 42 Zn
0.65098608 0.16311900 0.30857553 3 43 Zn
0.65216151 0.66352746 0.30853456 3 44 Zn
0.31801544 0.16124994 0.30839700 3 45 Zn
0.31772542 0.66433906 0.30740927 3 46 Zn
0.98451795 0.16321522 0.30866555 3 47 Zn
0.98287830 0.66380524 0.30861699 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
0.31655768 0.50038528 0.40244751 1 133 Al
0.81883394 0.24503444 0.40672757 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 -9.7338 D
Electric field for dipole correction = -0.000000 0.000000 0.002690 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.9302 -118085.9772 -118086.0516 0.6250 -4.2364
Dipole moment in unit cell = -0.0000 0.0000 28.7037 D
Electric field for dipole correction = 0.000000 -0.000000 -0.007934 Ry/Bohr/e
siesta: 2 -118201.8093 -118077.6008 -118077.6009 3.2272 -1.0098
Dipole moment in unit cell = 0.0000 -0.0000 -8.4763 D
Electric field for dipole correction = -0.000000 0.000000 0.002343 Ry/Bohr/e
siesta: 3 -118087.2191 -118086.0019 -118086.1290 0.5438 -4.2028
Dipole moment in unit cell = 0.0000 -0.0000 -3.2093 D
Electric field for dipole correction = -0.000000 0.000000 0.000887 Ry/Bohr/e
siesta: 4 -118086.2074 -118085.7450 -118085.7450 0.5516 -4.3666
Dipole moment in unit cell = 0.0000 -0.0000 -3.6864 D
Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e
siesta: 5 -118085.9716 -118085.7916 -118085.8544 0.5059 -4.4055
Dipole moment in unit cell = 0.0000 -0.0000 -3.7499 D
Electric field for dipole correction = -0.000000 0.000000 0.001036 Ry/Bohr/e
siesta: 6 -118085.9351 -118085.7977 -118085.8638 0.4888 -4.4119
Dipole moment in unit cell = 0.0000 -0.0000 -4.2293 D
Electric field for dipole correction = -0.000000 0.000000 0.001169 Ry/Bohr/e
siesta: 7 -118085.7790 -118085.8443 -118085.9113 0.2504 -4.4209
Dipole moment in unit cell = 0.0000 -0.0000 -4.4025 D
Electric field for dipole correction = -0.000000 0.000000 0.001217 Ry/Bohr/e
siesta: 8 -118085.7872 -118085.8641 -118085.9223 0.2605 -4.4109
Dipole moment in unit cell = 0.0000 -0.0000 -4.3720 D
Electric field for dipole correction = -0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 9 -118085.7828 -118085.8863 -118085.9362 0.2574 -4.4128
Dipole moment in unit cell = 0.0000 -0.0000 -4.2250 D
Electric field for dipole correction = -0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 10 -118085.7749 -118085.8941 -118085.9546 0.2468 -4.4217
Dipole moment in unit cell = 0.0000 -0.0000 -4.2605 D
Electric field for dipole correction = -0.000000 0.000000 0.001178 Ry/Bohr/e
siesta: 11 -118085.7701 -118085.8920 -118085.9639 0.2483 -4.4224
Dipole moment in unit cell = 0.0000 -0.0000 -3.1144 D
Electric field for dipole correction = -0.000000 0.000000 0.000861 Ry/Bohr/e
siesta: 12 -118085.7173 -118085.9193 -118085.9828 0.1317 -4.5290
Dipole moment in unit cell = 0.0000 -0.0000 -3.2221 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 13 -118085.7502 -118085.9426 -118085.9833 0.2216 -4.5270
Dipole moment in unit cell = 0.0000 -0.0000 -3.0049 D
Electric field for dipole correction = -0.000000 0.000000 0.000831 Ry/Bohr/e
siesta: 14 -118085.7487 -118085.9109 -118085.9385 0.2272 -4.5367
Dipole moment in unit cell = 0.0000 -0.0000 -3.2277 D
Electric field for dipole correction = -0.000000 0.000000 0.000892 Ry/Bohr/e
siesta: 15 -118085.7411 -118085.8651 -118085.8991 0.2070 -4.5078
Dipole moment in unit cell = 0.0000 -0.0000 -3.1803 D
Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e
siesta: 16 -118085.7177 -118085.7927 -118085.8206 0.1295 -4.4839
Dipole moment in unit cell = 0.0000 -0.0000 -3.3881 D
Electric field for dipole correction = -0.000000 0.000000 0.000936 Ry/Bohr/e
siesta: 17 -118085.7114 -118085.7560 -118085.7976 0.1381 -4.4510
Dipole moment in unit cell = 0.0000 -0.0000 -3.6883 D
Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e
siesta: 18 -118085.7320 -118085.7703 -118085.8157 0.1177 -4.4383
Dipole moment in unit cell = 0.0000 -0.0000 -3.4584 D
Electric field for dipole correction = -0.000000 0.000000 0.000956 Ry/Bohr/e
siesta: 19 -118085.7253 -118085.7889 -118085.8201 0.1463 -4.4663
Dipole moment in unit cell = 0.0000 -0.0000 -3.3995 D
Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e
siesta: 20 -118085.6955 -118085.7885 -118085.8175 0.0944 -4.4636
Dipole moment in unit cell = 0.0000 -0.0000 -3.5514 D
Electric field for dipole correction = -0.000000 0.000000 0.000982 Ry/Bohr/e
siesta: 21 -118085.7301 -118085.7355 -118085.7734 0.1410 -4.4468
Dipole moment in unit cell = 0.0000 -0.0000 -3.4831 D
Electric field for dipole correction = -0.000000 0.000000 0.000963 Ry/Bohr/e
siesta: 22 -118085.7184 -118085.7356 -118085.7604 0.1224 -4.4449
Dipole moment in unit cell = 0.0000 -0.0000 -3.4054 D
Electric field for dipole correction = -0.000000 0.000000 0.000941 Ry/Bohr/e
siesta: 23 -118085.7094 -118085.7556 -118085.7848 0.1473 -4.4380
Dipole moment in unit cell = 0.0000 -0.0000 -3.4029 D
Electric field for dipole correction = -0.000000 0.000000 0.000941 Ry/Bohr/e
siesta: 24 -118085.7033 -118085.7621 -118085.8092 0.0903 -4.4489
Dipole moment in unit cell = 0.0000 -0.0000 -3.3619 D
Electric field for dipole correction = -0.000000 0.000000 0.000929 Ry/Bohr/e
siesta: 25 -118085.6984 -118085.7702 -118085.8074 0.0869 -4.4552
Dipole moment in unit cell = 0.0000 -0.0000 -3.3491 D
Electric field for dipole correction = -0.000000 0.000000 0.000926 Ry/Bohr/e
siesta: 26 -118085.6945 -118085.7623 -118085.8022 0.0761 -4.4676
Dipole moment in unit cell = 0.0000 -0.0000 -3.2157 D
Electric field for dipole correction = -0.000000 0.000000 0.000889 Ry/Bohr/e
siesta: 27 -118085.6828 -118085.7606 -118085.7991 0.0692 -4.4925
Dipole moment in unit cell = 0.0000 -0.0000 -3.1641 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 28 -118085.6897 -118085.7251 -118085.7751 0.0535 -4.5010
Dipole moment in unit cell = 0.0000 -0.0000 -2.9496 D
Electric field for dipole correction = -0.000000 0.000000 0.000815 Ry/Bohr/e
siesta: 29 -118085.6745 -118085.7025 -118085.7407 0.0511 -4.5409
Dipole moment in unit cell = 0.0000 -0.0000 -2.9933 D
Electric field for dipole correction = -0.000000 0.000000 0.000827 Ry/Bohr/e
siesta: 30 -118085.6784 -118085.6989 -118085.7522 0.0199 -4.5387
Dipole moment in unit cell = 0.0000 -0.0000 -2.9386 D
Electric field for dipole correction = -0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 31 -118085.6765 -118085.6873 -118085.7348 0.0314 -4.5504
Dipole moment in unit cell = 0.0000 -0.0000 -2.9436 D
Electric field for dipole correction = -0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 32 -118085.6761 -118085.6882 -118085.7388 0.0298 -4.5495
Dipole moment in unit cell = 0.0000 -0.0000 -3.0754 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 33 -118085.6812 -118085.6870 -118085.7374 0.0127 -4.5328
Dipole moment in unit cell = 0.0000 -0.0000 -3.1537 D
Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e
siesta: 34 -118085.6810 -118085.6752 -118085.7168 0.0157 -4.5243
Dipole moment in unit cell = 0.0000 -0.0000 -3.2484 D
Electric field for dipole correction = -0.000000 0.000000 0.000898 Ry/Bohr/e
siesta: 35 -118085.6783 -118085.6671 -118085.7073 0.0149 -4.5031
Dipole moment in unit cell = 0.0000 -0.0000 -3.2452 D
Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e
siesta: 36 -118085.6766 -118085.6678 -118085.7091 0.0149 -4.4981
Dipole moment in unit cell = 0.0000 -0.0000 -3.2324 D
Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e
siesta: 37 -118085.6765 -118085.6657 -118085.7087 0.0152 -4.5017
Dipole moment in unit cell = 0.0000 -0.0000 -3.2327 D
Electric field for dipole correction = -0.000000 0.000000 0.000894 Ry/Bohr/e
siesta: 38 -118085.6781 -118085.6562 -118085.6994 0.0185 -4.5014
Dipole moment in unit cell = 0.0000 -0.0000 -3.2125 D
Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e
siesta: 39 -118085.6772 -118085.6562 -118085.6976 0.0169 -4.5039
Dipole moment in unit cell = 0.0000 -0.0000 -3.2128 D
Electric field for dipole correction = -0.000000 0.000000 0.000888 Ry/Bohr/e
siesta: 40 -118085.6771 -118085.6565 -118085.6987 0.0168 -4.5038
Dipole moment in unit cell = 0.0000 -0.0000 -3.2073 D
Electric field for dipole correction = -0.000000 0.000000 0.000886 Ry/Bohr/e
siesta: 41 -118085.6773 -118085.6582 -118085.7004 0.0158 -4.5045
Dipole moment in unit cell = 0.0000 -0.0000 -3.1914 D
Electric field for dipole correction = -0.000000 0.000000 0.000882 Ry/Bohr/e
siesta: 42 -118085.6774 -118085.6650 -118085.7073 0.0097 -4.5041
Dipole moment in unit cell = 0.0000 -0.0000 -3.1624 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 43 -118085.6765 -118085.6711 -118085.7131 0.0095 -4.5109
Dipole moment in unit cell = 0.0000 -0.0000 -3.1394 D
Electric field for dipole correction = -0.000000 0.000000 0.000868 Ry/Bohr/e
siesta: 44 -118085.6763 -118085.6698 -118085.7130 0.0086 -4.5139
Dipole moment in unit cell = 0.0000 -0.0000 -3.1537 D
Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e
siesta: 45 -118085.6767 -118085.6672 -118085.7105 0.0088 -4.5110
Dipole moment in unit cell = 0.0000 -0.0000 -3.1592 D
Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e
siesta: 46 -118085.6768 -118085.6662 -118085.7091 0.0091 -4.5101
Dipole moment in unit cell = 0.0000 -0.0000 -3.1844 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 47 -118085.6769 -118085.6769 -118085.7195 0.0028 -4.5062
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: 48 -118085.6769 -118085.6770 -118085.7193 0.0029 -4.5060
Dipole moment in unit cell = 0.0000 -0.0000 -3.1935 D
Electric field for dipole correction = -0.000000 0.000000 0.000883 Ry/Bohr/e
siesta: 49 -118085.6771 -118085.6792 -118085.7214 0.0021 -4.5055
Dipole moment in unit cell = 0.0000 -0.0000 -3.1988 D
Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e
siesta: 50 -118085.6768 -118085.6801 -118085.7222 0.0025 -4.5041
Dipole moment in unit cell = 0.0000 -0.0000 -3.1997 D
Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e
siesta: 51 -118085.6769 -118085.6802 -118085.7226 0.0022 -4.5038
Dipole moment in unit cell = 0.0000 -0.0000 -3.1828 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 52 -118085.6770 -118085.6809 -118085.7231 0.0016 -4.5065
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: 53 -118085.6769 -118085.6807 -118085.7229 0.0013 -4.5070
Dipole moment in unit cell = 0.0000 -0.0000 -3.1757 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 54 -118085.6770 -118085.6790 -118085.7212 0.0006 -4.5080
Dipole moment in unit cell = 0.0000 -0.0000 -3.1733 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 55 -118085.6769 -118085.6790 -118085.7212 0.0005 -4.5084
Dipole moment in unit cell = 0.0000 -0.0000 -3.1731 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 56 -118085.6769 -118085.6792 -118085.7215 0.0006 -4.5084
Dipole moment in unit cell = 0.0000 -0.0000 -3.1730 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 57 -118085.6769 -118085.6782 -118085.7205 0.0007 -4.5083
Dipole moment in unit cell = 0.0000 -0.0000 -3.1737 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 58 -118085.6769 -118085.6781 -118085.7205 0.0007 -4.5082
Dipole moment in unit cell = 0.0000 -0.0000 -3.1763 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 59 -118085.6769 -118085.6786 -118085.7209 0.0005 -4.5078
Dipole moment in unit cell = 0.0000 -0.0000 -3.1767 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: E_KS(eV) = -118085.6786
siesta: Atomic forces (eV/Ang):
1 -0.132070 -0.099745 0.892942
2 0.268803 -0.322208 0.264892
3 -0.646581 0.756301 0.995058
4 -0.205827 0.080386 0.446883
5 0.659463 0.690608 1.002880
6 0.211564 0.092226 0.409702
7 0.008866 -0.794444 0.921363
8 0.018926 -2.296512 1.037068
9 0.016740 -0.161723 0.836454
10 -0.278820 -0.366720 0.267981
11 0.000486 0.229405 0.610914
12 -0.034347 0.042821 0.924008
13 0.528744 -0.115777 1.762504
14 -0.101234 0.061019 0.209505
15 -0.535965 -0.225517 1.920342
16 0.126267 0.172926 0.211711
17 0.005860 0.180316 0.388597
18 -0.024394 -0.154931 0.162783
19 1.018706 -0.068238 0.491480
20 0.101844 0.034296 0.104136
21 -1.039152 -0.078646 0.489533
22 -0.033390 0.046351 0.099257
23 0.020056 2.676292 1.224449
24 -0.077817 -0.671717 0.543657
25 0.026006 -0.130663 -1.074965
26 0.066571 0.065902 -0.090138
27 -0.019389 -0.134705 -1.151694
28 -0.070082 0.092192 -0.084888
29 -0.017663 0.044509 -0.564150
30 0.003290 -0.002885 0.064196
31 0.082462 0.133381 0.033011
32 -0.023682 -0.275909 -0.397935
33 -0.010705 0.163128 0.011198
34 -0.010652 -0.226652 -0.421374
35 -0.001988 0.379605 -1.671155
36 -0.002602 -0.266329 0.002186
37 -0.016504 0.136870 -0.107385
38 0.006206 -0.408382 -0.255541
39 0.276860 0.224712 -0.325558
40 0.016988 -0.165957 -0.022009
41 -0.253460 0.295632 -0.298066
42 -0.018491 -0.171374 -0.017576
43 -0.124305 0.026160 -0.301339
44 -0.048894 0.060691 -0.094108
45 -0.092986 0.133779 -0.246304
46 -0.004866 0.024957 -0.076837
47 0.111950 -0.004853 -0.260243
48 0.109194 0.000446 -0.085850
49 0.000016 -0.150962 0.546452
50 -0.000093 0.101045 0.256441
51 -0.036507 -0.049301 0.298704
52 0.059968 0.027980 0.344881
53 0.036472 -0.051982 0.288759
54 -0.058792 0.022086 0.342501
55 0.038604 0.141031 0.669261
56 -0.026913 -0.109032 0.439496
57 -0.045153 0.139917 0.599587
58 0.024636 -0.119956 0.374240
59 -0.000993 0.080148 0.480062
60 -0.001117 -0.070755 0.149071
61 -0.011800 -0.094870 -0.073038
62 -0.008328 0.147849 -0.034973
63 -0.026803 -0.075363 -0.035282
64 0.076769 0.109000 -0.094110
65 0.048279 -0.079672 -0.027343
66 -0.061854 0.106703 -0.086030
67 -0.003300 -0.111756 -0.228942
68 -0.001718 0.080971 -0.158078
69 0.005086 -0.072849 -0.295714
70 0.001913 0.001611 -0.067361
71 0.001602 -0.070572 -0.301671
72 0.002673 0.005189 -0.070621
73 0.001413 0.033845 0.019991
74 -0.000562 -0.028134 0.023080
75 0.008583 0.029722 0.017495
76 -0.006731 -0.019700 0.039089
77 -0.005493 0.029411 0.013266
78 0.012126 -0.021507 0.029915
79 0.000372 0.015643 0.096334
80 0.000460 -0.015849 0.036578
81 -0.000156 0.008600 0.095708
82 0.001312 -0.003622 0.026914
83 0.002516 0.008574 0.101477
84 -0.000205 -0.005753 0.033860
85 0.001923 0.013882 0.050232
86 -0.001884 0.055268 0.070101
87 -0.002038 0.019299 0.065958
88 -0.003695 0.053724 0.057032
89 -0.002033 0.012157 0.057155
90 0.002596 0.054695 0.076344
91 0.001895 -0.002235 -0.144761
92 -0.003538 -0.029221 -0.120874
93 0.000554 0.000300 -0.150327
94 0.001024 -0.033553 -0.120983
95 -0.003390 -0.004816 -0.152979
96 0.001966 -0.024117 -0.117900
97 0.000253 0.028254 0.169445
98 0.001051 0.016143 0.164934
99 -0.000391 0.029231 0.169884
100 0.000675 0.016490 0.165208
101 0.000669 0.028064 0.169627
102 -0.000086 0.015842 0.165715
103 0.002111 -0.022649 0.032354
104 0.002156 -0.016296 0.020018
105 -0.000946 -0.022188 0.031108
106 -0.001338 -0.016057 0.018021
107 -0.000750 -0.021084 0.032260
108 0.000384 -0.015304 0.021648
109 0.000178 -0.173462 -0.172598
110 -0.000062 -0.161855 -0.173950
111 -0.000218 -0.172466 -0.172899
112 0.000030 -0.161221 -0.173507
113 -0.001018 -0.171734 -0.174013
114 -0.000890 -0.162125 -0.173438
115 -0.000539 0.065690 -0.208293
116 -0.001180 0.071257 -0.202790
117 -0.000248 0.065334 -0.207084
118 -0.000701 0.069511 -0.203723
119 0.000483 0.063266 -0.208805
120 0.000026 0.070566 -0.202701
121 -0.000236 0.067815 -0.341262
122 -0.000121 0.065277 -0.339672
123 0.000037 0.068781 -0.335842
124 0.000260 0.066141 -0.336253
125 0.000068 0.067225 -0.349171
126 0.000044 0.063981 -0.350999
127 -0.000056 -0.029926 -0.204833
128 0.000058 -0.030310 -0.207429
129 0.000040 -0.030746 -0.209804
130 -0.000043 -0.030797 -0.209576
131 0.000032 -0.028800 -0.196531
132 -0.000082 -0.028688 -0.195825
133 0.133288 0.070245 -3.366907
134 -0.027425 -0.083795 -4.738458
----------------------------------------
Tot -0.014846 -0.616298 -0.295568
----------------------------------------
Max 4.738458
Res 0.450097 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.738458 constrained
Stress-tensor-Voigt (kbar): -18.74 -19.35 -10.93 -0.01 0.18 -0.03
(Free)E + p*V (eV/cell) -118031.6516
Target enthalpy (eV/cell) -118085.7208
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 2.158 0.773 0.022 0.239 0.258 0.241 0.085 0.050 0.081
0.103 0.066 0.076 0.065 0.101
134 2.411 1.146 0.009 0.238 0.307 0.247 0.051 0.038 0.060
0.070 0.051 0.064 0.054 0.076
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.736 1.823 -0.023 1.771 1.665 1.752 -0.100 -0.080 -0.100
0.006 0.005 0.005 0.006 0.007
2 6.786 1.841 -0.030 1.664 1.924 1.661 -0.078 -0.147 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.665 1.840 -0.018 1.716 1.617 1.726 -0.085 -0.068 -0.086
0.005 0.004 0.003 0.005 0.006
4 6.794 1.846 -0.032 1.684 1.910 1.658 -0.084 -0.144 -0.073
0.007 0.007 0.005 0.007 0.006
5 6.666 1.842 -0.018 1.715 1.620 1.724 -0.085 -0.069 -0.086
0.005 0.004 0.003 0.005 0.006
6 6.792 1.845 -0.032 1.684 1.910 1.657 -0.085 -0.144 -0.073
0.007 0.007 0.004 0.006 0.006
7 6.671 1.852 -0.023 1.720 1.663 1.682 -0.086 -0.078 -0.081
0.006 0.005 0.003 0.004 0.004
8 6.793 1.846 -0.032 1.667 1.889 1.684 -0.068 -0.140 -0.087
0.007 0.007 0.005 0.007 0.008
9 6.741 1.823 -0.024 1.773 1.666 1.758 -0.101 -0.080 -0.102
0.006 0.005 0.005 0.006 0.007
10 6.785 1.842 -0.030 1.664 1.922 1.662 -0.077 -0.147 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.808 1.850 -0.036 1.683 1.910 1.670 -0.076 -0.145 -0.081
0.007 0.007 0.005 0.007 0.007
12 6.733 1.830 -0.025 1.766 1.650 1.757 -0.105 -0.075 -0.094
0.007 0.008 0.004 0.003 0.006
25 6.825 1.859 -0.046 1.795 1.722 1.773 -0.111 -0.095 -0.107
0.007 0.008 0.006 0.008 0.006
26 6.814 1.858 -0.043 1.750 1.782 1.747 -0.101 -0.112 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.827 1.859 -0.046 1.795 1.721 1.774 -0.111 -0.095 -0.107
0.007 0.008 0.006 0.008 0.007
28 6.815 1.858 -0.043 1.750 1.782 1.748 -0.101 -0.112 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.046 1.793 1.741 1.765 -0.111 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.801 1.857 -0.041 1.748 1.748 1.762 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.817 1.858 -0.044 1.769 1.766 1.749 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.824 1.859 -0.045 1.774 1.737 1.780 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.817 1.858 -0.044 1.769 1.765 1.749 -0.105 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.824 1.859 -0.045 1.774 1.736 1.781 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.846 1.861 -0.050 1.792 1.750 1.780 -0.113 -0.102 -0.109
0.007 0.009 0.006 0.008 0.007
36 6.815 1.858 -0.044 1.755 1.768 1.758 -0.102 -0.110 -0.103
0.006 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.776 1.747 1.768 -0.106 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.766 1.758 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.776 1.753 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.777 1.753 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.767 1.758 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.821 1.855 -0.042 1.763 1.763 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.763 1.762 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.763 1.761 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.771 1.759 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.767 1.746 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 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.188 0.366 0.237 1.977 1.979 1.962 1.976 1.976 0.006
0.007 0.009 0.008 0.006 0.228 0.231 0.219
14 11.157 0.325 0.242 1.960 1.979 1.969 1.979 1.965 0.008
0.006 0.008 0.006 0.008 0.233 0.235 0.234
15 11.188 0.365 0.238 1.977 1.979 1.961 1.976 1.976 0.006
0.007 0.009 0.008 0.006 0.228 0.231 0.219
16 11.157 0.324 0.242 1.960 1.979 1.969 1.979 1.965 0.008
0.006 0.008 0.006 0.008 0.233 0.235 0.234
17 11.155 0.277 0.298 1.981 1.973 1.964 1.981 1.968 0.005
0.007 0.007 0.005 0.003 0.234 0.233 0.218
18 11.184 0.377 0.221 1.963 1.984 1.972 1.978 1.971 0.007
0.005 0.008 0.007 0.008 0.201 0.236 0.247
19 11.189 0.368 0.228 1.968 1.978 1.974 1.981 1.969 0.007
0.006 0.008 0.005 0.006 0.239 0.236 0.215
20 11.149 0.285 0.292 1.970 1.979 1.963 1.974 1.977 0.004
0.006 0.007 0.007 0.006 0.217 0.231 0.231
21 11.188 0.368 0.228 1.968 1.978 1.973 1.981 1.969 0.007
0.006 0.008 0.005 0.006 0.239 0.236 0.215
22 11.148 0.283 0.294 1.970 1.979 1.963 1.974 1.977 0.004
0.006 0.007 0.007 0.006 0.217 0.231 0.231
23 11.130 0.264 0.304 1.977 1.966 1.955 1.979 1.963 0.007
0.009 0.008 0.006 0.006 0.241 0.228 0.217
24 11.199 0.378 0.226 1.968 1.983 1.974 1.977 1.967 0.006
0.004 0.008 0.007 0.007 0.209 0.236 0.249
37 11.184 0.362 0.222 1.978 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.224
38 11.177 0.343 0.234 1.974 1.980 1.974 1.980 1.975 0.006
0.004 0.007 0.005 0.006 0.224 0.229 0.237
39 11.174 0.332 0.239 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
40 11.189 0.371 0.217 1.975 1.980 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.233
41 11.175 0.333 0.238 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.228
42 11.189 0.371 0.217 1.975 1.980 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.233
43 11.183 0.361 0.223 1.976 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.228 0.235
44 11.184 0.359 0.224 1.976 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.227
45 11.186 0.359 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.236
46 11.174 0.338 0.235 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.229 0.228
47 11.181 0.358 0.224 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.228 0.235
48 11.183 0.358 0.225 1.976 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.227
61 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.231
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.167 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.233
65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.168 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.233
67 11.170 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
91 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.978 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 0.201 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 0.201 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 = 290 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.45692741 0.43199683 0.38305876 2 1 O
0.48363386 0.91843653 0.37500913 2 2 O
0.96348021 0.17991083 0.38221186 2 3 O
0.98697568 0.66854902 0.37576163 2 4 O
0.67171356 0.18008729 0.38211245 2 5 O
0.64849622 0.66855456 0.37569238 2 6 O
0.81789305 0.40289858 0.38164283 2 7 O
0.81766662 0.92265603 0.37511528 2 8 O
0.17855965 0.43229344 0.38318225 2 9 O
0.15173826 0.91849808 0.37512361 2 10 O
0.31772359 0.16892775 0.37676611 2 11 O
0.31769421 0.63821555 0.38397771 2 12 O
0.63321981 0.34725871 0.36272062 3 13 Zn
0.65167358 0.83613431 0.36552336 3 14 Zn
1.00226917 0.34844002 0.36256249 3 15 Zn
0.98362603 0.83561470 0.36554449 3 16 Zn
0.31777185 0.32127112 0.36195391 3 17 Zn
0.31773487 0.83624570 0.36711898 3 18 Zn
0.47110366 0.08025344 0.36490174 3 19 Zn
0.49328477 0.59164454 0.36204983 3 20 Zn
0.16451474 0.08009932 0.36490832 3 21 Zn
0.14136794 0.59170408 0.36198377 3 22 Zn
0.81737993 0.06487135 0.36022533 3 23 Zn
0.81798346 0.59910816 0.36502221 3 24 Zn
0.64934977 0.33121568 0.32489488 2 25 O
0.65082695 0.82921146 0.32232590 2 26 O
0.98605594 0.33129776 0.32493970 2 27 O
0.98460703 0.82917889 0.32238134 2 28 O
0.31772455 0.33061350 0.32261654 2 29 O
0.31763192 0.82537278 0.32392826 2 30 O
0.48558784 0.08240155 0.32255491 2 31 O
0.48251517 0.58004178 0.32226222 2 32 O
0.14954956 0.08219768 0.32261806 2 33 O
0.15315978 0.57975686 0.32230133 2 34 O
0.81770759 0.08255401 0.32279422 2 35 O
0.81768695 0.57880849 0.32271463 2 36 O
0.81776356 0.41260285 0.30913936 3 37 Zn
0.81768708 0.91304446 0.30939611 3 38 Zn
0.14948579 0.41194748 0.30865957 3 39 Zn
0.15168693 0.91256736 0.30959117 3 40 Zn
0.48583481 0.41162817 0.30864067 3 41 Zn
0.48369417 0.91257572 0.30959381 3 42 Zn
0.65099055 0.16286157 0.30848247 3 43 Zn
0.65233097 0.66363621 0.30849797 3 44 Zn
0.31810637 0.16096159 0.30837877 3 45 Zn
0.31774785 0.66447781 0.30731527 3 46 Zn
0.98453499 0.16298217 0.30856256 3 47 Zn
0.98260772 0.66401449 0.30857467 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
0.31658240 0.50054127 0.40037673 1 133 Al
0.81879160 0.24464606 0.40611845 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 -9.3568 D
Electric field for dipole correction = -0.000000 0.000000 0.002586 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.1694 -118086.1697 -118086.2120 0.5072 -4.2043
Dipole moment in unit cell = -0.0000 0.0000 20.8705 D
Electric field for dipole correction = 0.000000 -0.000000 -0.005769 Ry/Bohr/e
siesta: 2 -118143.1170 -118080.8721 -118080.8721 1.2474 -1.9280
Dipole moment in unit cell = 0.0000 -0.0000 -7.6179 D
Electric field for dipole correction = -0.000000 0.000000 0.002106 Ry/Bohr/e
siesta: 3 -118086.4581 -118086.1674 -118086.2986 0.3992 -4.1615
Dipole moment in unit cell = 0.0000 -0.0000 -3.3934 D
Electric field for dipole correction = -0.000000 0.000000 0.000938 Ry/Bohr/e
siesta: 4 -118085.7626 -118085.9025 -118085.9025 0.3390 -4.3786
Dipole moment in unit cell = 0.0000 -0.0000 -3.9554 D
Electric field for dipole correction = -0.000000 0.000000 0.001093 Ry/Bohr/e
siesta: 5 -118085.7038 -118085.9564 -118086.0111 0.1759 -4.3541
Dipole moment in unit cell = 0.0000 -0.0000 -4.0608 D
Electric field for dipole correction = -0.000000 0.000000 0.001122 Ry/Bohr/e
siesta: 6 -118085.7068 -118085.9659 -118085.9894 0.1794 -4.3482
Dipole moment in unit cell = 0.0000 -0.0000 -4.0322 D
Electric field for dipole correction = -0.000000 0.000000 0.001115 Ry/Bohr/e
siesta: 7 -118085.6978 -118085.9579 -118085.9763 0.1726 -4.3501
Dipole moment in unit cell = 0.0000 -0.0000 -3.4131 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 8 -118085.6716 -118085.7952 -118085.8125 0.0836 -4.3757
Dipole moment in unit cell = 0.0000 -0.0000 -3.1878 D
Electric field for dipole correction = -0.000000 0.000000 0.000881 Ry/Bohr/e
siesta: 9 -118085.6787 -118085.7400 -118085.7537 0.0670 -4.3856
Dipole moment in unit cell = 0.0000 -0.0000 -3.5465 D
Electric field for dipole correction = -0.000000 0.000000 0.000980 Ry/Bohr/e
siesta: 10 -118085.6784 -118085.7286 -118085.7450 0.1203 -4.3584
Dipole moment in unit cell = 0.0000 -0.0000 -3.4565 D
Electric field for dipole correction = -0.000000 0.000000 0.000955 Ry/Bohr/e
siesta: 11 -118085.6928 -118085.6063 -118085.6112 0.1237 -4.3503
Dipole moment in unit cell = 0.0000 -0.0000 -3.4133 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 12 -118085.6790 -118085.5568 -118085.5595 0.0996 -4.3436
Dipole moment in unit cell = 0.0000 -0.0000 -3.5705 D
Electric field for dipole correction = -0.000000 0.000000 0.000987 Ry/Bohr/e
siesta: 13 -118085.6498 -118085.5463 -118085.5510 0.0484 -4.3181
Dipole moment in unit cell = 0.0000 -0.0000 -3.5497 D
Electric field for dipole correction = -0.000000 0.000000 0.000981 Ry/Bohr/e
siesta: 14 -118085.6482 -118085.5449 -118085.5588 0.0424 -4.3200
Dipole moment in unit cell = 0.0000 -0.0000 -3.4199 D
Electric field for dipole correction = -0.000000 0.000000 0.000945 Ry/Bohr/e
siesta: 15 -118085.6511 -118085.5489 -118085.5636 0.0503 -4.3438
Dipole moment in unit cell = 0.0000 -0.0000 -3.3260 D
Electric field for dipole correction = -0.000000 0.000000 0.000919 Ry/Bohr/e
siesta: 16 -118085.6517 -118085.5758 -118085.5886 0.0506 -4.3750
Dipole moment in unit cell = 0.0000 -0.0000 -3.3354 D
Electric field for dipole correction = -0.000000 0.000000 0.000922 Ry/Bohr/e
siesta: 17 -118085.6538 -118085.5976 -118085.6095 0.0561 -4.3846
Dipole moment in unit cell = 0.0000 -0.0000 -3.3200 D
Electric field for dipole correction = -0.000000 0.000000 0.000918 Ry/Bohr/e
siesta: 18 -118085.6525 -118085.5775 -118085.5885 0.0522 -4.3766
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: 19 -118085.6538 -118085.5825 -118085.5941 0.0482 -4.3706
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: 20 -118085.6576 -118085.5840 -118085.5946 0.0570 -4.3691
Dipole moment in unit cell = 0.0000 -0.0000 -3.3269 D
Electric field for dipole correction = -0.000000 0.000000 0.000920 Ry/Bohr/e
siesta: 21 -118085.6434 -118085.6462 -118085.6552 0.0167 -4.3684
Dipole moment in unit cell = 0.0000 -0.0000 -3.2870 D
Electric field for dipole correction = -0.000000 0.000000 0.000909 Ry/Bohr/e
siesta: 22 -118085.6393 -118085.6686 -118085.6853 0.0069 -4.3717
Dipole moment in unit cell = 0.0000 -0.0000 -3.3354 D
Electric field for dipole correction = -0.000000 0.000000 0.000922 Ry/Bohr/e
siesta: 23 -118085.6426 -118085.6317 -118085.6522 0.0163 -4.3682
Dipole moment in unit cell = 0.0000 -0.0000 -3.2859 D
Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e
siesta: 24 -118085.6439 -118085.6498 -118085.6669 0.0237 -4.3749
Dipole moment in unit cell = 0.0000 -0.0000 -3.2913 D
Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e
siesta: 25 -118085.6439 -118085.6479 -118085.6640 0.0236 -4.3745
Dipole moment in unit cell = 0.0000 -0.0000 -3.2629 D
Electric field for dipole correction = -0.000000 0.000000 0.000902 Ry/Bohr/e
siesta: 26 -118085.6416 -118085.6525 -118085.6687 0.0128 -4.3767
Dipole moment in unit cell = 0.0000 -0.0000 -3.2725 D
Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e
siesta: 27 -118085.6426 -118085.6479 -118085.6659 0.0176 -4.3765
Dipole moment in unit cell = 0.0000 -0.0000 -3.2858 D
Electric field for dipole correction = -0.000000 0.000000 0.000908 Ry/Bohr/e
siesta: 28 -118085.6412 -118085.6512 -118085.6683 0.0113 -4.3747
Dipole moment in unit cell = 0.0000 -0.0000 -3.2918 D
Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e
siesta: 29 -118085.6414 -118085.6480 -118085.6664 0.0129 -4.3737
Dipole moment in unit cell = 0.0000 -0.0000 -3.2990 D
Electric field for dipole correction = -0.000000 0.000000 0.000912 Ry/Bohr/e
siesta: 30 -118085.6417 -118085.6482 -118085.6662 0.0144 -4.3729
Dipole moment in unit cell = 0.0000 -0.0000 -3.2633 D
Electric field for dipole correction = -0.000000 0.000000 0.000902 Ry/Bohr/e
siesta: 31 -118085.6390 -118085.6635 -118085.6813 0.0028 -4.3753
Dipole moment in unit cell = 0.0000 -0.0000 -3.2693 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: 32 -118085.6395 -118085.6602 -118085.6807 0.0029 -4.3740
Dipole moment in unit cell = 0.0000 -0.0000 -3.2666 D
Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e
siesta: 33 -118085.6391 -118085.6593 -118085.6792 0.0022 -4.3728
Dipole moment in unit cell = 0.0000 -0.0000 -3.2701 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: 34 -118085.6392 -118085.6575 -118085.6778 0.0027 -4.3728
Dipole moment in unit cell = 0.0000 -0.0000 -3.2699 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: 35 -118085.6391 -118085.6569 -118085.6770 0.0023 -4.3734
Dipole moment in unit cell = 0.0000 -0.0000 -3.2678 D
Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e
siesta: 36 -118085.6391 -118085.6461 -118085.6664 0.0013 -4.3749
Dipole moment in unit cell = 0.0000 -0.0000 -3.2670 D
Electric field for dipole correction = -0.000000 0.000000 0.000903 Ry/Bohr/e
siesta: 37 -118085.6390 -118085.6467 -118085.6670 0.0014 -4.3749
Dipole moment in unit cell = 0.0000 -0.0000 -3.2760 D
Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e
siesta: 38 -118085.6392 -118085.6419 -118085.6623 0.0005 -4.3749
Dipole moment in unit cell = 0.0000 -0.0000 -3.2727 D
Electric field for dipole correction = -0.000000 0.000000 0.000905 Ry/Bohr/e
siesta: 39 -118085.6390 -118085.6419 -118085.6620 0.0008 -4.3754
Dipole moment in unit cell = 0.0000 -0.0000 -3.2709 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: 40 -118085.6391 -118085.6411 -118085.6613 0.0004 -4.3759
Dipole moment in unit cell = 0.0000 -0.0000 -3.2702 D
Electric field for dipole correction = -0.000000 0.000000 0.000904 Ry/Bohr/e
siesta: E_KS(eV) = -118085.6414
siesta: Atomic forces (eV/Ang):
1 0.828077 -0.866138 0.166317
2 0.329903 -0.343461 0.269114
3 -0.240180 0.633141 0.791171
4 -0.319719 0.118016 0.520551
5 0.288405 0.597466 0.815513
6 0.321464 0.127548 0.466416
7 0.015510 -0.657008 0.724678
8 0.024972 -2.897633 1.418483
9 -1.092958 -1.023203 0.034675
10 -0.343069 -0.401119 0.269937
11 0.000556 0.239427 0.726183
12 -0.031758 1.506502 0.186146
13 0.570470 -0.388347 3.279239
14 -0.141772 0.104407 0.312647
15 -0.575859 -0.530694 3.402638
16 0.178844 0.246320 0.318951
17 0.011312 0.421543 0.743406
18 -0.031919 -0.193794 0.248527
19 1.295496 -0.129453 0.600891
20 -0.125380 0.067411 0.360098
21 -1.294256 -0.123144 0.599327
22 0.266391 0.082202 0.354498
23 0.029064 3.381300 2.047296
24 -0.103715 -0.914268 0.689855
25 0.119438 -0.243525 -1.855193
26 0.089535 0.090561 -0.160445
27 -0.116626 -0.259043 -1.983872
28 -0.093274 0.123511 -0.151056
29 -0.022019 0.049005 -0.862481
30 0.004168 0.038361 -0.026059
31 0.072508 0.172881 -0.030394
32 -0.026111 -0.369958 -0.655986
33 0.022684 0.209418 -0.060653
34 -0.016787 -0.308191 -0.683387
35 -0.002575 0.641996 -2.572485
36 -0.002585 -0.319251 -0.077354
37 -0.022809 0.168511 -0.069820
38 0.006004 -0.551901 -0.300001
39 0.342755 0.309375 -0.353184
40 0.035754 -0.233460 0.015520
41 -0.317012 0.405691 -0.317708
42 -0.036776 -0.241477 0.021541
43 -0.152658 0.054541 -0.314594
44 -0.072516 0.079446 -0.082576
45 -0.119915 0.167310 -0.297395
46 -0.001353 0.040137 -0.001342
47 0.134639 0.031276 -0.296911
48 0.143550 0.007787 -0.062876
49 0.000345 -0.186275 0.576660
50 0.000409 0.138432 0.247229
51 -0.044231 -0.071365 0.314514
52 0.061829 0.052511 0.331813
53 0.043805 -0.074124 0.301593
54 -0.061143 0.047222 0.328509
55 0.050355 0.168713 0.708828
56 -0.026987 -0.138656 0.425882
57 -0.057366 0.168604 0.635651
58 0.025153 -0.149308 0.359551
59 -0.000846 0.102780 0.509552
60 -0.001450 -0.095715 0.114944
61 -0.012096 -0.139839 -0.110454
62 -0.008875 0.192208 -0.054891
63 -0.040166 -0.114220 -0.058931
64 0.080819 0.144543 -0.111284
65 0.062238 -0.118696 -0.050281
66 -0.065451 0.142041 -0.103335
67 -0.003589 -0.123816 -0.265029
68 -0.001896 0.092121 -0.156799
69 0.011737 -0.073926 -0.345070
70 0.002931 0.007289 -0.061926
71 -0.004861 -0.071978 -0.350620
72 0.001866 0.009979 -0.064321
73 0.001440 0.046234 0.034903
74 -0.000474 -0.041160 0.031828
75 0.010659 0.040992 0.030009
76 -0.007168 -0.030785 0.047403
77 -0.007633 0.040775 0.025972
78 0.012446 -0.032525 0.038355
79 0.000319 0.016139 0.117634
80 0.000441 -0.015629 0.033820
81 -0.001251 0.007471 0.121135
82 0.000980 -0.002719 0.023832
83 0.003618 0.007410 0.126849
84 0.000088 -0.004775 0.030791
85 0.002639 0.007119 0.038323
86 -0.001747 0.062220 0.068287
87 -0.001985 0.013434 0.057275
88 -0.003649 0.060405 0.054274
89 -0.002802 0.005400 0.045265
90 0.002427 0.061646 0.074701
91 0.003189 0.005711 -0.155725
92 -0.003724 -0.037548 -0.120770
93 0.000546 0.008910 -0.162519
94 0.001020 -0.042726 -0.120947
95 -0.004660 0.003172 -0.163916
96 0.002172 -0.032369 -0.117782
97 0.000229 0.030362 0.173515
98 0.001040 0.013910 0.165276
99 -0.000562 0.031544 0.174274
100 0.000692 0.014247 0.165408
101 0.000879 0.030352 0.174014
102 -0.000074 0.013634 0.165921
103 0.002125 -0.025321 0.037222
104 0.002132 -0.014288 0.019552
105 -0.000772 -0.024748 0.035767
106 -0.001318 -0.014219 0.017406
107 -0.000925 -0.023661 0.036965
108 0.000351 -0.013476 0.021073
109 0.000057 -0.175864 -0.173977
110 0.000030 -0.158848 -0.174268
111 -0.000099 -0.174868 -0.174284
112 -0.000077 -0.158201 -0.173831
113 -0.001027 -0.174155 -0.175525
114 -0.000882 -0.159107 -0.173706
115 -0.000498 0.064995 -0.210059
116 -0.001115 0.071686 -0.202087
117 -0.000294 0.064636 -0.208848
118 -0.000775 0.069946 -0.203019
119 0.000488 0.062531 -0.210333
120 0.000025 0.071117 -0.202077
121 -0.000190 0.068146 -0.340825
122 -0.000151 0.064892 -0.339923
123 0.000031 0.069109 -0.335370
124 0.000256 0.065805 -0.336544
125 0.000030 0.067566 -0.348744
126 0.000093 0.063604 -0.351262
127 -0.000058 -0.029962 -0.204804
128 0.000051 -0.030247 -0.207528
129 0.000040 -0.030782 -0.209782
130 -0.000043 -0.030716 -0.209688
131 0.000033 -0.028835 -0.196501
132 -0.000074 -0.028623 -0.195924
133 0.276328 -0.156372 -1.807857
134 -0.049671 0.092961 -5.423678
----------------------------------------
Tot 0.073624 -1.245898 -0.155430
----------------------------------------
Max 5.423678
Res 0.554870 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.423678 constrained
Stress-tensor-Voigt (kbar): -19.68 -20.44 -13.05 -0.03 0.36 -0.05
(Free)E + p*V (eV/cell) -118027.0188
Target enthalpy (eV/cell) -118085.6614
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 2.004 0.566 0.033 0.236 0.229 0.238 0.088 0.057 0.085
0.120 0.079 0.080 0.076 0.116
134 2.322 1.010 0.013 0.247 0.285 0.253 0.064 0.036 0.073
0.079 0.053 0.065 0.057 0.087
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.819 -0.026 1.781 1.683 1.781 -0.105 -0.084 -0.111
0.006 0.005 0.004 0.006 0.006
2 6.795 1.840 -0.031 1.657 1.929 1.677 -0.077 -0.148 -0.081
0.006 0.006 0.004 0.006 0.007
3 6.658 1.833 -0.013 1.721 1.591 1.743 -0.085 -0.065 -0.087
0.005 0.004 0.003 0.005 0.005
4 6.800 1.845 -0.033 1.683 1.913 1.661 -0.085 -0.145 -0.072
0.007 0.007 0.005 0.007 0.006
5 6.658 1.834 -0.014 1.719 1.594 1.740 -0.085 -0.066 -0.086
0.005 0.004 0.003 0.005 0.005
6 6.798 1.845 -0.032 1.683 1.913 1.659 -0.085 -0.145 -0.072
0.007 0.007 0.005 0.007 0.006
7 6.655 1.846 -0.019 1.729 1.638 1.680 -0.085 -0.073 -0.081
0.005 0.005 0.003 0.003 0.004
8 6.801 1.845 -0.032 1.656 1.886 1.705 -0.065 -0.139 -0.089
0.007 0.007 0.006 0.007 0.008
9 6.773 1.819 -0.027 1.784 1.684 1.790 -0.106 -0.085 -0.114
0.006 0.005 0.005 0.006 0.007
10 6.794 1.841 -0.031 1.656 1.927 1.677 -0.076 -0.148 -0.081
0.006 0.006 0.004 0.006 0.007
11 6.809 1.851 -0.037 1.682 1.904 1.673 -0.075 -0.143 -0.081
0.006 0.007 0.006 0.007 0.007
12 6.772 1.828 -0.029 1.817 1.665 1.759 -0.123 -0.079 -0.095
0.007 0.008 0.004 0.003 0.006
25 6.832 1.860 -0.048 1.802 1.715 1.778 -0.113 -0.091 -0.109
0.007 0.008 0.007 0.008 0.007
26 6.818 1.857 -0.043 1.746 1.789 1.749 -0.101 -0.113 -0.101
0.006 0.008 0.006 0.008 0.007
27 6.834 1.860 -0.048 1.803 1.714 1.780 -0.113 -0.090 -0.109
0.007 0.008 0.007 0.008 0.007
28 6.818 1.857 -0.043 1.746 1.789 1.750 -0.101 -0.113 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.832 1.858 -0.047 1.798 1.738 1.765 -0.112 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.802 1.857 -0.041 1.746 1.750 1.766 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.819 1.858 -0.044 1.772 1.767 1.747 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.826 1.859 -0.046 1.773 1.738 1.784 -0.107 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.818 1.858 -0.044 1.771 1.766 1.748 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.826 1.859 -0.046 1.773 1.736 1.785 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.856 1.862 -0.052 1.799 1.747 1.786 -0.116 -0.098 -0.111
0.007 0.010 0.007 0.009 0.007
36 6.816 1.859 -0.044 1.752 1.769 1.761 -0.102 -0.110 -0.104
0.006 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.778 1.745 1.769 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.854 -0.042 1.765 1.760 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.778 1.751 1.771 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.778 1.752 1.772 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.765 1.752 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.763 1.765 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.765 1.751 1.771 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.823 1.855 -0.042 1.764 1.760 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.771 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.768 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 1.766 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 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.196 0.382 0.232 1.978 1.979 1.957 1.975 1.977 0.006
0.008 0.009 0.009 0.006 0.228 0.229 0.220
14 11.163 0.325 0.240 1.966 1.980 1.972 1.980 1.966 0.007
0.005 0.008 0.005 0.007 0.233 0.234 0.235
15 11.197 0.381 0.234 1.978 1.979 1.956 1.975 1.977 0.006
0.008 0.009 0.009 0.006 0.228 0.229 0.220
16 11.163 0.325 0.240 1.966 1.980 1.972 1.980 1.967 0.007
0.005 0.008 0.005 0.007 0.232 0.233 0.235
17 11.153 0.272 0.305 1.982 1.973 1.964 1.981 1.966 0.005
0.008 0.007 0.005 0.003 0.232 0.231 0.219
18 11.191 0.379 0.223 1.966 1.984 1.973 1.979 1.971 0.007
0.004 0.008 0.007 0.007 0.198 0.236 0.250
19 11.197 0.372 0.231 1.969 1.978 1.975 1.981 1.970 0.006
0.006 0.008 0.005 0.006 0.241 0.236 0.213
20 11.146 0.282 0.296 1.970 1.979 1.965 1.974 1.978 0.004
0.006 0.007 0.007 0.005 0.216 0.229 0.229
21 11.196 0.372 0.231 1.969 1.978 1.975 1.981 1.970 0.006
0.006 0.008 0.005 0.006 0.241 0.236 0.213
22 11.146 0.279 0.299 1.969 1.979 1.965 1.974 1.978 0.004
0.006 0.008 0.007 0.005 0.216 0.229 0.230
23 11.128 0.266 0.312 1.980 1.961 1.951 1.979 1.962 0.007
0.009 0.009 0.007 0.006 0.242 0.224 0.216
24 11.208 0.385 0.226 1.970 1.983 1.975 1.977 1.966 0.006
0.004 0.008 0.007 0.007 0.208 0.235 0.251
37 11.184 0.361 0.223 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.223
38 11.181 0.341 0.236 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.222 0.230 0.239
39 11.175 0.331 0.241 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.227
40 11.193 0.375 0.215 1.975 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.234
41 11.175 0.332 0.240 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.228
42 11.193 0.375 0.214 1.975 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.235
43 11.183 0.360 0.224 1.976 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.228 0.235
44 11.186 0.362 0.223 1.977 1.979 1.976 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
45 11.190 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.237
46 11.175 0.338 0.234 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
47 11.180 0.356 0.226 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.228 0.235
48 11.186 0.360 0.224 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.228 0.226
61 11.169 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.235
63 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
64 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
66 11.168 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.170 0.337 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 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.228 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 0.227 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 0.201 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 0.201 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 = 296 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.45938669 0.43074602 0.38247607 2 1 O
0.48360584 0.91848156 0.37495736 2 2 O
0.96601433 0.17873488 0.38146394 2 3 O
0.98671644 0.66873633 0.37571297 2 4 O
0.66919927 0.17889494 0.38137859 2 5 O
0.64868779 0.66874003 0.37563923 2 6 O
0.81785677 0.40510100 0.38100439 2 7 O
0.81766018 0.92245799 0.37504595 2 8 O
0.17604671 0.43099204 0.38258413 2 9 O
0.15175957 0.91853963 0.37507069 2 10 O
0.31772123 0.16867538 0.37668371 2 11 O
0.31767313 0.64097913 0.38339399 2 12 O
0.63518317 0.34617303 0.36331873 3 13 Zn
0.65161598 0.83622982 0.36555028 3 14 Zn
1.00026871 0.34720085 0.36317797 3 15 Zn
0.98369393 0.83578333 0.36557397 3 16 Zn
0.31776216 0.32225141 0.36219044 3 17 Zn
0.31771993 0.83546616 0.36718814 3 18 Zn
0.47271268 0.08100037 0.36500790 3 19 Zn
0.49242762 0.59116271 0.36224820 3 20 Zn
0.16288812 0.08085806 0.36501524 3 21 Zn
0.14227858 0.59122677 0.36219537 3 22 Zn
0.81740740 0.06761776 0.36087621 3 23 Zn
0.81792661 0.59777967 0.36511910 3 24 Zn
0.64945433 0.33111278 0.32477300 2 25 O
0.65083603 0.82922766 0.32234251 2 26 O
0.98595013 0.33120264 0.32481502 2 27 O
0.98459841 0.82920570 0.32239922 2 28 O
0.31772021 0.33050001 0.32253776 2 29 O
0.31763723 0.82557368 0.32390293 2 30 O
0.48545926 0.08221454 0.32252154 2 31 O
0.48261129 0.58006950 0.32219328 2 32 O
0.14973430 0.08202651 0.32258077 2 33 O
0.15302542 0.57981604 0.32223567 2 34 O
0.81769443 0.08239583 0.32273295 2 35 O
0.81767100 0.57897110 0.32267400 2 36 O
0.81775204 0.41251160 0.30920908 3 37 Zn
0.81769357 0.91303796 0.30940235 3 38 Zn
0.14953897 0.41196688 0.30872184 3 39 Zn
0.15174643 0.91254058 0.30959818 3 40 Zn
0.48579709 0.41168975 0.30870722 3 41 Zn
0.48363266 0.91255189 0.30960305 3 42 Zn
0.65098789 0.16301500 0.30853793 3 43 Zn
0.65222997 0.66357139 0.30851978 3 44 Zn
0.31805217 0.16113345 0.30838963 3 45 Zn
0.31773448 0.66439512 0.30737129 3 46 Zn
0.98452483 0.16312107 0.30862394 3 47 Zn
0.98276899 0.66388978 0.30859989 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
0.31656767 0.50044830 0.40161093 1 133 Al
0.81881683 0.24487754 0.40648149 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 1.8320 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2409 -118084.9560 -118084.9761 0.9371 -4.2381
Dipole moment in unit cell = 0.0000 -0.0000 -219.6204 D
Electric field for dipole correction = -0.000000 0.000000 0.060703 Ry/Bohr/e
siesta: 2 -129006.7106 -117910.1533 -117910.2102 82.5793 -2.0078
Dipole moment in unit cell = 0.0000 -0.0000 -0.3895 D
Electric field for dipole correction = -0.000000 0.000000 0.000108 Ry/Bohr/e
siesta: 3 -118087.8893 -118084.9887 -118085.2953 0.9157 -4.3406
Dipole moment in unit cell = 0.0000 -0.0000 -0.9676 D
Electric field for dipole correction = -0.000000 0.000000 0.000267 Ry/Bohr/e
siesta: 4 -118087.3744 -118085.0006 -118085.0897 0.8995 -4.3627
Dipole moment in unit cell = 0.0000 -0.0000 -1.2076 D
Electric field for dipole correction = -0.000000 0.000000 0.000334 Ry/Bohr/e
siesta: 5 -118086.9332 -118085.0130 -118085.0954 0.8574 -4.4132
Dipole moment in unit cell = 0.0000 -0.0000 -2.6293 D
Electric field for dipole correction = -0.000000 0.000000 0.000727 Ry/Bohr/e
siesta: 6 -118085.8798 -118085.0324 -118085.1235 0.2736 -4.4757
Dipole moment in unit cell = 0.0000 -0.0000 -2.3559 D
Electric field for dipole correction = -0.000000 0.000000 0.000651 Ry/Bohr/e
siesta: 7 -118085.9275 -118085.0422 -118085.0990 0.4572 -4.4783
Dipole moment in unit cell = 0.0000 -0.0000 -2.6443 D
Electric field for dipole correction = -0.000000 0.000000 0.000731 Ry/Bohr/e
siesta: 8 -118085.8831 -118085.0310 -118085.1042 0.3114 -4.4741
Dipole moment in unit cell = 0.0000 -0.0000 -2.6891 D
Electric field for dipole correction = -0.000000 0.000000 0.000743 Ry/Bohr/e
siesta: 9 -118085.8838 -118085.0280 -118085.0888 0.3186 -4.4726
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: 10 -118085.8883 -118085.0052 -118085.0666 0.2762 -4.4697
Dipole moment in unit cell = 0.0000 -0.0000 -2.6241 D
Electric field for dipole correction = -0.000000 0.000000 0.000725 Ry/Bohr/e
siesta: 11 -118085.8709 -118085.0644 -118085.1210 0.2868 -4.4558
Dipole moment in unit cell = 0.0000 -0.0000 -2.6570 D
Electric field for dipole correction = -0.000000 0.000000 0.000734 Ry/Bohr/e
siesta: 12 -118085.8685 -118085.0663 -118085.1267 0.2844 -4.4541
Dipole moment in unit cell = 0.0000 -0.0000 -2.4617 D
Electric field for dipole correction = -0.000000 0.000000 0.000680 Ry/Bohr/e
siesta: 13 -118085.8483 -118085.1711 -118085.2313 0.2442 -4.4640
Dipole moment in unit cell = 0.0000 -0.0000 -2.2418 D
Electric field for dipole correction = -0.000000 0.000000 0.000620 Ry/Bohr/e
siesta: 14 -118085.8413 -118085.2344 -118085.2960 0.2584 -4.4957
Dipole moment in unit cell = 0.0000 -0.0000 -2.5857 D
Electric field for dipole correction = -0.000000 0.000000 0.000715 Ry/Bohr/e
siesta: 15 -118085.8342 -118085.1852 -118085.2541 0.1903 -4.4690
Dipole moment in unit cell = 0.0000 -0.0000 -2.5770 D
Electric field for dipole correction = -0.000000 0.000000 0.000712 Ry/Bohr/e
siesta: 16 -118085.8011 -118085.3384 -118085.3823 0.1499 -4.4952
Dipole moment in unit cell = 0.0000 -0.0000 -2.4389 D
Electric field for dipole correction = -0.000000 0.000000 0.000674 Ry/Bohr/e
siesta: 17 -118085.7903 -118085.3815 -118085.4155 0.1903 -4.4960
Dipole moment in unit cell = 0.0000 -0.0000 -2.2959 D
Electric field for dipole correction = -0.000000 0.000000 0.000635 Ry/Bohr/e
siesta: 18 -118085.7987 -118085.4164 -118085.4648 0.2620 -4.5099
Dipole moment in unit cell = 0.0000 -0.0000 -2.6143 D
Electric field for dipole correction = -0.000000 0.000000 0.000723 Ry/Bohr/e
siesta: 19 -118085.7813 -118085.4159 -118085.4773 0.0906 -4.5072
Dipole moment in unit cell = 0.0000 -0.0000 -2.7075 D
Electric field for dipole correction = -0.000000 0.000000 0.000748 Ry/Bohr/e
siesta: 20 -118085.7792 -118085.4521 -118085.4865 0.0958 -4.4702
Dipole moment in unit cell = 0.0000 -0.0000 -3.0133 D
Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 21 -118085.7718 -118085.4684 -118085.5110 0.0391 -4.4630
Dipole moment in unit cell = 0.0000 -0.0000 -3.2451 D
Electric field for dipole correction = -0.000000 0.000000 0.000897 Ry/Bohr/e
siesta: 22 -118085.7736 -118085.5834 -118085.6140 0.0162 -4.4300
Dipole moment in unit cell = 0.0000 -0.0000 -3.0328 D
Electric field for dipole correction = -0.000000 0.000000 0.000838 Ry/Bohr/e
siesta: 23 -118085.7737 -118085.6405 -118085.6681 0.0219 -4.4438
Dipole moment in unit cell = 0.0000 -0.0000 -2.8786 D
Electric field for dipole correction = -0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 24 -118085.7727 -118085.6595 -118085.6905 0.0261 -4.4643
Dipole moment in unit cell = 0.0000 -0.0000 -2.8980 D
Electric field for dipole correction = -0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 25 -118085.7709 -118085.6628 -118085.6959 0.0174 -4.4705
Dipole moment in unit cell = 0.0000 -0.0000 -2.7548 D
Electric field for dipole correction = -0.000000 0.000000 0.000761 Ry/Bohr/e
siesta: 26 -118085.7664 -118085.7148 -118085.7470 0.0196 -4.4886
Dipole moment in unit cell = 0.0000 -0.0000 -2.8769 D
Electric field for dipole correction = -0.000000 0.000000 0.000795 Ry/Bohr/e
siesta: 27 -118085.7656 -118085.7033 -118085.7398 0.0158 -4.4747
Dipole moment in unit cell = 0.0000 -0.0000 -2.8597 D
Electric field for dipole correction = -0.000000 0.000000 0.000790 Ry/Bohr/e
siesta: 28 -118085.7648 -118085.7244 -118085.7589 0.0147 -4.4784
Dipole moment in unit cell = 0.0000 -0.0000 -2.9690 D
Electric field for dipole correction = -0.000000 0.000000 0.000821 Ry/Bohr/e
siesta: 29 -118085.7637 -118085.7153 -118085.7508 0.0076 -4.4697
Dipole moment in unit cell = 0.0000 -0.0000 -3.0154 D
Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 30 -118085.7631 -118085.7166 -118085.7508 0.0062 -4.4669
Dipole moment in unit cell = 0.0000 -0.0000 -3.0775 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 31 -118085.7639 -118085.7211 -118085.7551 0.0058 -4.4597
Dipole moment in unit cell = 0.0000 -0.0000 -3.0667 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 32 -118085.7641 -118085.7500 -118085.7826 0.0060 -4.4583
Dipole moment in unit cell = 0.0000 -0.0000 -3.0232 D
Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e
siesta: 33 -118085.7654 -118085.7629 -118085.7955 0.0131 -4.4561
Dipole moment in unit cell = 0.0000 -0.0000 -3.0139 D
Electric field for dipole correction = -0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 34 -118085.7641 -118085.7712 -118085.8030 0.0081 -4.4618
Dipole moment in unit cell = 0.0000 -0.0000 -3.0753 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 35 -118085.7634 -118085.7688 -118085.8018 0.0047 -4.4588
Dipole moment in unit cell = 0.0000 -0.0000 -3.1065 D
Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e
siesta: 36 -118085.7637 -118085.7657 -118085.7989 0.0027 -4.4537
Dipole moment in unit cell = 0.0000 -0.0000 -3.1223 D
Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e
siesta: 37 -118085.7637 -118085.7654 -118085.7981 0.0025 -4.4523
Dipole moment in unit cell = 0.0000 -0.0000 -3.0987 D
Electric field for dipole correction = -0.000000 0.000000 0.000856 Ry/Bohr/e
siesta: 38 -118085.7637 -118085.7624 -118085.7951 0.0008 -4.4582
Dipole moment in unit cell = 0.0000 -0.0000 -3.1058 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: 39 -118085.7638 -118085.7611 -118085.7937 0.0007 -4.4574
Dipole moment in unit cell = 0.0000 -0.0000 -3.1064 D
Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e
siesta: 40 -118085.7638 -118085.7606 -118085.7931 0.0006 -4.4573
Dipole moment in unit cell = 0.0000 -0.0000 -3.1038 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: 41 -118085.7637 -118085.7597 -118085.7922 0.0006 -4.4573
Dipole moment in unit cell = 0.0000 -0.0000 -3.1041 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: 42 -118085.7637 -118085.7599 -118085.7925 0.0005 -4.4573
Dipole moment in unit cell = 0.0000 -0.0000 -3.1035 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: 43 -118085.7637 -118085.7618 -118085.7944 0.0004 -4.4575
Dipole moment in unit cell = 0.0000 -0.0000 -3.1045 D
Electric field for dipole correction = -0.000000 0.000000 0.000858 Ry/Bohr/e
siesta: E_KS(eV) = -118085.7618
siesta: Atomic forces (eV/Ang):
1 0.178998 -0.350340 0.668626
2 0.290478 -0.335479 0.271052
3 -0.518775 0.727594 0.941905
4 -0.244985 0.091986 0.482015
5 0.553321 0.672038 0.950813
6 0.249178 0.103230 0.438608
7 0.010626 -0.774375 0.841318
8 0.021633 -2.546905 1.188465
9 -0.344226 -0.444875 0.583437
10 -0.302113 -0.384793 0.273776
11 0.000645 0.240287 0.661982
12 -0.035514 0.544190 0.712348
13 0.560951 -0.225044 2.425724
14 -0.116371 0.078145 0.247695
15 -0.569214 -0.383201 2.583006
16 0.143145 0.202076 0.250405
17 0.002670 0.259471 0.509935
18 -0.027758 -0.146259 0.201111
19 1.166717 -0.112346 0.540110
20 0.033994 0.054076 0.182764
21 -1.181511 -0.108195 0.530284
22 0.067736 0.051723 0.176626
23 0.019106 3.178795 1.644385
24 -0.082808 -0.792313 0.607812
25 0.056236 -0.171260 -1.356497
26 0.074637 0.076768 -0.115270
27 -0.050070 -0.178686 -1.448468
28 -0.078384 0.105866 -0.107735
29 -0.019401 0.047165 -0.670164
30 0.003794 0.010936 0.035039
31 0.077745 0.150819 0.012929
32 -0.027876 -0.315405 -0.489623
33 0.003018 0.183000 -0.011842
34 -0.010690 -0.260778 -0.513802
35 -0.002211 0.474436 -1.999291
36 -0.002590 -0.289848 -0.026775
37 -0.019317 0.152313 -0.095689
38 0.006404 -0.468885 -0.278453
39 0.301050 0.258849 -0.339114
40 0.022048 -0.193640 -0.011424
41 -0.278193 0.338411 -0.308176
42 -0.024220 -0.200696 -0.005985
43 -0.135099 0.040623 -0.295715
44 -0.055175 0.071658 -0.089109
45 -0.099112 0.147150 -0.269992
46 -0.000148 0.031000 -0.052808
47 0.122232 0.014115 -0.271449
48 0.121121 0.006163 -0.082471
49 0.000160 -0.165954 0.562097
50 0.000131 0.116904 0.254500
51 -0.039359 -0.058559 0.309320
52 0.061172 0.038383 0.342060
53 0.039208 -0.061344 0.298196
54 -0.060212 0.032747 0.339285
55 0.043188 0.152865 0.689093
56 -0.027453 -0.121859 0.436784
57 -0.049914 0.152159 0.618043
58 0.025316 -0.132671 0.371093
59 -0.000920 0.090127 0.495843
60 -0.001288 -0.081531 0.138929
61 -0.011928 -0.114208 -0.090580
62 -0.008546 0.166455 -0.044934
63 -0.032048 -0.092168 -0.047232
64 0.078651 0.124133 -0.103536
65 0.053784 -0.096538 -0.039005
66 -0.063555 0.121763 -0.095538
67 -0.003397 -0.116879 -0.246408
68 -0.001797 0.086102 -0.159559
69 0.007480 -0.073504 -0.318311
70 0.002153 0.004465 -0.066687
71 -0.000738 -0.071363 -0.324100
72 0.002518 0.007686 -0.069598
73 0.001436 0.039222 0.027473
74 -0.000541 -0.033611 0.027957
75 0.009379 0.034590 0.024110
76 -0.006953 -0.024435 0.043820
77 -0.006312 0.034333 0.019949
78 0.012322 -0.026205 0.034734
79 0.000361 0.015835 0.106701
80 0.000456 -0.015741 0.036457
81 -0.000540 0.008153 0.107708
82 0.001196 -0.003233 0.026638
83 0.002902 0.008143 0.113462
84 -0.000132 -0.005326 0.033630
85 0.002143 0.010930 0.044403
86 -0.001837 0.058199 0.068585
87 -0.002012 0.016708 0.061409
88 -0.003677 0.056568 0.055105
89 -0.002276 0.009207 0.051340
90 0.002540 0.057625 0.074892
91 0.002381 0.001210 -0.150087
92 -0.003628 -0.032920 -0.121386
93 0.000549 0.004003 -0.156116
94 0.001028 -0.037534 -0.121487
95 -0.003863 -0.001357 -0.158293
96 0.002058 -0.027781 -0.118409
97 0.000232 0.029183 0.171434
98 0.001058 0.015128 0.165233
99 -0.000443 0.030249 0.171946
100 0.000713 0.015495 0.165468
101 0.000741 0.029067 0.171697
102 -0.000102 0.014870 0.165962
103 0.002118 -0.023851 0.034661
104 0.002140 -0.015503 0.020003
105 -0.000824 -0.023360 0.033361
106 -0.001341 -0.015328 0.017964
107 -0.000821 -0.022256 0.034529
108 0.000351 -0.014565 0.021596
109 0.000147 -0.174506 -0.173305
110 -0.000026 -0.160514 -0.174178
111 -0.000193 -0.173514 -0.173605
112 -0.000016 -0.159876 -0.173741
113 -0.001025 -0.172789 -0.174749
114 -0.000886 -0.160784 -0.173651
115 -0.000529 0.065402 -0.209142
116 -0.001164 0.071534 -0.202577
117 -0.000260 0.065047 -0.207932
118 -0.000726 0.069792 -0.203512
119 0.000485 0.062984 -0.209568
120 0.000025 0.070886 -0.202524
121 -0.000232 0.067971 -0.341133
122 -0.000146 0.065113 -0.339855
123 0.000016 0.068917 -0.335700
124 0.000267 0.065992 -0.336443
125 0.000076 0.067378 -0.349047
126 0.000080 0.063810 -0.351170
127 -0.000059 -0.029919 -0.204712
128 0.000057 -0.030267 -0.207356
129 0.000040 -0.030737 -0.209685
130 -0.000043 -0.030747 -0.209509
131 0.000034 -0.028793 -0.196409
132 -0.000080 -0.028644 -0.195753
133 0.183458 -0.003015 -2.939380
134 -0.034560 -0.027896 -5.031472
----------------------------------------
Tot 0.029870 -0.704696 0.152417
----------------------------------------
Max 5.031472
Res 0.491798 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.031472 constrained
Stress-tensor-Voigt (kbar): -19.03 -19.69 -11.68 -0.02 0.26 -0.04
(Free)E + p*V (eV/cell) -118030.2106
Target enthalpy (eV/cell) -118085.7944
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 0.688 0.026 0.238 0.243 0.240 0.088 0.052 0.084
0.110 0.071 0.078 0.069 0.107
134 2.378 1.092 0.010 0.242 0.301 0.250 0.056 0.037 0.065
0.074 0.051 0.065 0.055 0.080
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.821 -0.024 1.775 1.670 1.763 -0.102 -0.081 -0.104
0.006 0.005 0.005 0.006 0.007
2 6.790 1.841 -0.030 1.661 1.926 1.668 -0.077 -0.147 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.661 1.837 -0.016 1.717 1.606 1.732 -0.085 -0.067 -0.086
0.005 0.004 0.003 0.005 0.006
4 6.797 1.845 -0.032 1.683 1.914 1.659 -0.085 -0.145 -0.073
0.007 0.007 0.005 0.007 0.006
5 6.662 1.839 -0.016 1.716 1.609 1.730 -0.085 -0.068 -0.086
0.005 0.004 0.003 0.005 0.006
6 6.795 1.845 -0.032 1.683 1.913 1.657 -0.085 -0.145 -0.073
0.007 0.007 0.005 0.007 0.006
7 6.664 1.850 -0.021 1.723 1.652 1.681 -0.085 -0.076 -0.081
0.006 0.005 0.003 0.004 0.004
8 6.796 1.846 -0.032 1.662 1.887 1.693 -0.067 -0.140 -0.088
0.007 0.007 0.005 0.007 0.008
9 6.752 1.821 -0.025 1.778 1.671 1.770 -0.103 -0.082 -0.106
0.006 0.005 0.005 0.006 0.007
10 6.789 1.841 -0.030 1.661 1.924 1.668 -0.077 -0.147 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.809 1.850 -0.036 1.682 1.908 1.672 -0.076 -0.144 -0.081
0.007 0.007 0.005 0.007 0.007
12 6.746 1.829 -0.026 1.784 1.654 1.758 -0.111 -0.077 -0.094
0.007 0.008 0.004 0.003 0.006
25 6.828 1.860 -0.046 1.798 1.719 1.775 -0.112 -0.094 -0.107
0.007 0.008 0.007 0.008 0.007
26 6.816 1.858 -0.043 1.748 1.785 1.748 -0.101 -0.113 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.829 1.860 -0.047 1.798 1.718 1.777 -0.112 -0.093 -0.108
0.007 0.008 0.007 0.008 0.007
28 6.817 1.858 -0.043 1.748 1.785 1.749 -0.101 -0.113 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.046 1.795 1.739 1.765 -0.111 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.801 1.857 -0.041 1.747 1.749 1.764 -0.100 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.818 1.858 -0.044 1.770 1.766 1.748 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.825 1.859 -0.045 1.774 1.737 1.781 -0.107 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.817 1.858 -0.044 1.770 1.766 1.748 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.825 1.859 -0.045 1.773 1.736 1.783 -0.107 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.850 1.862 -0.051 1.795 1.748 1.782 -0.114 -0.100 -0.110
0.007 0.009 0.006 0.009 0.007
36 6.816 1.858 -0.044 1.754 1.769 1.759 -0.102 -0.110 -0.104
0.006 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.776 1.746 1.768 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.854 -0.042 1.765 1.759 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.777 1.752 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.777 1.752 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.821 1.855 -0.042 1.763 1.764 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.765 1.752 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.763 1.760 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.044 1.771 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.768 1.746 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 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.191 0.373 0.235 1.978 1.979 1.960 1.976 1.976 0.006
0.008 0.009 0.008 0.006 0.228 0.230 0.219
14 11.160 0.325 0.241 1.962 1.980 1.970 1.979 1.966 0.008
0.006 0.008 0.006 0.008 0.233 0.235 0.234
15 11.192 0.372 0.236 1.978 1.979 1.959 1.976 1.976 0.006
0.008 0.009 0.008 0.006 0.228 0.230 0.219
16 11.159 0.325 0.241 1.962 1.980 1.970 1.979 1.966 0.008
0.006 0.008 0.006 0.008 0.233 0.234 0.234
17 11.154 0.275 0.301 1.981 1.973 1.964 1.981 1.967 0.005
0.007 0.007 0.005 0.003 0.233 0.232 0.218
18 11.187 0.378 0.222 1.964 1.984 1.973 1.979 1.971 0.007
0.004 0.008 0.007 0.008 0.200 0.236 0.248
19 11.192 0.370 0.229 1.969 1.978 1.974 1.981 1.969 0.006
0.006 0.008 0.005 0.006 0.240 0.236 0.214
20 11.148 0.284 0.293 1.970 1.979 1.964 1.974 1.977 0.004
0.006 0.007 0.007 0.005 0.216 0.230 0.230
21 11.192 0.370 0.229 1.969 1.978 1.974 1.981 1.970 0.006
0.006 0.008 0.005 0.006 0.240 0.236 0.214
22 11.147 0.281 0.296 1.970 1.979 1.964 1.974 1.977 0.004
0.006 0.007 0.007 0.005 0.216 0.230 0.230
23 11.130 0.265 0.307 1.978 1.964 1.953 1.979 1.963 0.007
0.009 0.009 0.007 0.006 0.242 0.226 0.216
24 11.203 0.381 0.226 1.969 1.983 1.974 1.977 1.967 0.006
0.004 0.008 0.007 0.007 0.209 0.236 0.250
37 11.184 0.362 0.222 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.224
38 11.179 0.342 0.235 1.974 1.980 1.974 1.980 1.976 0.005
0.004 0.007 0.005 0.006 0.224 0.230 0.237
39 11.175 0.332 0.240 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
40 11.191 0.373 0.216 1.975 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.234
41 11.175 0.333 0.239 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
42 11.191 0.373 0.216 1.975 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.234
43 11.183 0.360 0.223 1.976 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.222 0.228 0.235
44 11.185 0.360 0.223 1.976 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.227
45 11.188 0.360 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.229 0.236
46 11.174 0.338 0.234 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
47 11.181 0.357 0.225 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.222 0.228 0.235
48 11.184 0.358 0.225 1.976 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
61 11.169 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
63 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.167 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.233
65 11.169 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.231
66 11.168 0.323 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.233
67 11.170 0.337 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 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227 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 0.228 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 0.227 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 0.228 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 0.201 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 0.201 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 = 0.0324
* Maximum dynamic memory allocated = 302 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.45674239 0.43185979 0.38329569 2 1 O
0.48395435 0.91811335 0.37507670 2 2 O
0.96252416 0.18077829 0.38253437 2 3 O
0.98674907 0.66860679 0.37587508 2 4 O
0.67270414 0.18090492 0.38243474 2 5 O
0.64873784 0.66862322 0.37579698 2 6 O
0.81791023 0.40182848 0.38192633 2 7 O
0.81769116 0.92028591 0.37538716 2 8 O
0.17857312 0.43207510 0.38340285 2 9 O
0.15140615 0.91812895 0.37519194 2 10 O
0.31772466 0.16919322 0.37692431 2 11 O
0.31765881 0.63830166 0.38422441 2 12 O
0.63352712 0.34721427 0.36316132 3 13 Zn
0.65155581 0.83619322 0.36557364 3 14 Zn
1.00195861 0.34827021 0.36303506 3 15 Zn
0.98377134 0.83577913 0.36559496 3 16 Zn
0.31777625 0.32136429 0.36202943 3 17 Zn
0.31770697 0.83622823 0.36715250 3 18 Zn
0.47212501 0.08003218 0.36500403 3 19 Zn
0.49345416 0.59176993 0.36205936 3 20 Zn
0.16348001 0.07988014 0.36500834 3 21 Zn
0.14130102 0.59182655 0.36198990 3 22 Zn
0.81739648 0.06744349 0.36048617 3 23 Zn
0.81790211 0.59856651 0.36514082 3 24 Zn
0.64939483 0.33107014 0.32461561 2 25 O
0.65090679 0.82928132 0.32229800 2 26 O
0.98601778 0.33114402 0.32464065 2 27 O
0.98452305 0.82927454 0.32235491 2 28 O
0.31770410 0.33067549 0.32248144 2 29 O
0.31763523 0.82535205 0.32393987 2 30 O
0.48569232 0.08257260 0.32256291 2 31 O
0.48246998 0.57974020 0.32216527 2 32 O
0.14952432 0.08239661 0.32262122 2 33 O
0.15316890 0.57950191 0.32219856 2 34 O
0.81770722 0.08302565 0.32236433 2 35 O
0.81768660 0.57851016 0.32271502 2 36 O
0.81774431 0.41276051 0.30910757 3 37 Zn
0.81769304 0.91260350 0.30933395 3 38 Zn
0.14980525 0.41218848 0.30857543 3 39 Zn
0.15170174 0.91238898 0.30958757 3 40 Zn
0.48553785 0.41193764 0.30856267 3 41 Zn
0.48367731 0.91239022 0.30959107 3 42 Zn
0.65084391 0.16287617 0.30840891 3 43 Zn
0.65228651 0.66371376 0.30847502 3 44 Zn
0.31800686 0.16107375 0.30831776 3 45 Zn
0.31774976 0.66451981 0.30729501 3 46 Zn
0.98466960 0.16297402 0.30849343 3 47 Zn
0.98271464 0.66403957 0.30855266 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
0.31678436 0.50055279 0.39954015 1 133 Al
0.81875009 0.24458401 0.40495667 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 -9.5612 D
Electric field for dipole correction = -0.000000 0.000000 0.002643 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.8667 -118086.7848 -118086.8174 0.4862 -4.1144
Dipole moment in unit cell = -0.0000 0.0000 21.7322 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006007 Ry/Bohr/e
siesta: 2 -118146.0719 -118082.3014 -118082.3015 1.1958 -1.8525
Dipole moment in unit cell = 0.0000 -0.0000 -8.2167 D
Electric field for dipole correction = -0.000000 0.000000 0.002271 Ry/Bohr/e
siesta: 3 -118087.3962 -118086.7958 -118086.8928 0.4171 -4.0862
Dipole moment in unit cell = 0.0000 -0.0000 -3.6931 D
Electric field for dipole correction = -0.000000 0.000000 0.001021 Ry/Bohr/e
siesta: 4 -118086.6002 -118086.6129 -118086.6129 0.1249 -4.3319
Dipole moment in unit cell = 0.0000 -0.0000 -4.4418 D
Electric field for dipole correction = -0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 5 -118086.6377 -118086.6678 -118086.6856 0.1669 -4.2693
Dipole moment in unit cell = 0.0000 -0.0000 -4.4372 D
Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 6 -118086.6378 -118086.6670 -118086.6696 0.1663 -4.2699
Dipole moment in unit cell = 0.0000 -0.0000 -3.0944 D
Electric field for dipole correction = -0.000000 0.000000 0.000855 Ry/Bohr/e
siesta: 7 -118086.5792 -118086.6010 -118086.6036 0.1839 -4.3498
Dipole moment in unit cell = 0.0000 -0.0000 -3.1211 D
Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e
siesta: 8 -118086.5762 -118086.6031 -118086.6542 0.1666 -4.3482
Dipole moment in unit cell = 0.0000 -0.0000 -3.1089 D
Electric field for dipole correction = -0.000000 0.000000 0.000859 Ry/Bohr/e
siesta: 9 -118086.5776 -118086.6020 -118086.6509 0.1765 -4.3490
Dipole moment in unit cell = 0.0000 -0.0000 -3.0665 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 10 -118086.5646 -118086.6147 -118086.6648 0.0364 -4.3827
Dipole moment in unit cell = 0.0000 -0.0000 -2.9944 D
Electric field for dipole correction = -0.000000 0.000000 0.000828 Ry/Bohr/e
siesta: 11 -118086.5926 -118086.6165 -118086.6338 0.0976 -4.4096
Dipole moment in unit cell = 0.0000 -0.0000 -2.9098 D
Electric field for dipole correction = -0.000000 0.000000 0.000804 Ry/Bohr/e
siesta: 12 -118086.5898 -118086.6071 -118086.6106 0.0879 -4.4155
Dipole moment in unit cell = 0.0000 -0.0000 -3.2268 D
Electric field for dipole correction = -0.000000 0.000000 0.000892 Ry/Bohr/e
siesta: 13 -118086.5680 -118086.5666 -118086.5708 0.0490 -4.3472
Dipole moment in unit cell = 0.0000 -0.0000 -3.1687 D
Electric field for dipole correction = -0.000000 0.000000 0.000876 Ry/Bohr/e
siesta: 14 -118086.5679 -118086.5610 -118086.5693 0.0436 -4.3528
Dipole moment in unit cell = 0.0000 -0.0000 -3.2897 D
Electric field for dipole correction = -0.000000 0.000000 0.000909 Ry/Bohr/e
siesta: 15 -118086.5699 -118086.5644 -118086.5731 0.0609 -4.3507
Dipole moment in unit cell = 0.0000 -0.0000 -3.2320 D
Electric field for dipole correction = -0.000000 0.000000 0.000893 Ry/Bohr/e
siesta: 16 -118086.5603 -118086.5390 -118086.5457 0.0267 -4.3536
Dipole moment in unit cell = 0.0000 -0.0000 -3.2235 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 17 -118086.5599 -118086.5390 -118086.5505 0.0253 -4.3549
Dipole moment in unit cell = 0.0000 -0.0000 -3.2238 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 18 -118086.5599 -118086.5398 -118086.5516 0.0250 -4.3548
Dipole moment in unit cell = 0.0000 -0.0000 -3.1978 D
Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e
siesta: 19 -118086.5582 -118086.5472 -118086.5590 0.0161 -4.3585
Dipole moment in unit cell = 0.0000 -0.0000 -3.2037 D
Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e
siesta: 20 -118086.5581 -118086.5552 -118086.5683 0.0173 -4.3600
Dipole moment in unit cell = 0.0000 -0.0000 -3.1744 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 21 -118086.5544 -118086.5733 -118086.5864 0.0022 -4.3617
Dipole moment in unit cell = 0.0000 -0.0000 -3.1760 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 22 -118086.5547 -118086.5727 -118086.5892 0.0020 -4.3607
Dipole moment in unit cell = 0.0000 -0.0000 -3.1802 D
Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e
siesta: 23 -118086.5552 -118086.5702 -118086.5865 0.0028 -4.3606
Dipole moment in unit cell = 0.0000 -0.0000 -3.1751 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 24 -118086.5538 -118086.5714 -118086.5870 0.0032 -4.3584
Dipole moment in unit cell = 0.0000 -0.0000 -3.1829 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 25 -118086.5545 -118086.5697 -118086.5868 0.0015 -4.3579
Dipole moment in unit cell = 0.0000 -0.0000 -3.1851 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 26 -118086.5551 -118086.5671 -118086.5834 0.0042 -4.3582
Dipole moment in unit cell = 0.0000 -0.0000 -3.1755 D
Electric field for dipole correction = -0.000000 0.000000 0.000878 Ry/Bohr/e
siesta: 27 -118086.5557 -118086.5634 -118086.5791 0.0063 -4.3601
Dipole moment in unit cell = 0.0000 -0.0000 -3.1519 D
Electric field for dipole correction = -0.000000 0.000000 0.000871 Ry/Bohr/e
siesta: 28 -118086.5547 -118086.5654 -118086.5806 0.0007 -4.3629
Dipole moment in unit cell = 0.0000 -0.0000 -3.1566 D
Electric field for dipole correction = -0.000000 0.000000 0.000872 Ry/Bohr/e
siesta: 29 -118086.5549 -118086.5647 -118086.5810 0.0008 -4.3624
Dipole moment in unit cell = 0.0000 -0.0000 -3.1614 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 30 -118086.5548 -118086.5649 -118086.5810 0.0007 -4.3617
Dipole moment in unit cell = 0.0000 -0.0000 -3.1621 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 31 -118086.5549 -118086.5646 -118086.5807 0.0009 -4.3616
Dipole moment in unit cell = 0.0000 -0.0000 -3.1593 D
Electric field for dipole correction = -0.000000 0.000000 0.000873 Ry/Bohr/e
siesta: 32 -118086.5546 -118086.5643 -118086.5804 0.0008 -4.3612
Dipole moment in unit cell = 0.0000 -0.0000 -3.1610 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 33 -118086.5548 -118086.5633 -118086.5797 0.0005 -4.3612
Dipole moment in unit cell = 0.0000 -0.0000 -3.1671 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: E_KS(eV) = -118086.5583
siesta: Atomic forces (eV/Ang):
1 1.113328 -0.998041 -0.028697
2 0.236172 -0.282941 0.289794
3 -0.070566 0.506766 0.684681
4 -0.265398 0.003906 0.475669
5 0.145254 0.495789 0.732308
6 0.255167 0.013373 0.441306
7 0.008528 -0.661843 0.789798
8 0.015997 -1.420462 0.866121
9 -1.343971 -1.134578 -0.139533
10 -0.244827 -0.321253 0.290648
11 -0.000789 0.079965 0.643566
12 -0.022312 1.768037 -0.056391
13 0.491413 -0.332306 2.531425
14 -0.105330 0.065930 0.234257
15 -0.495809 -0.487771 2.644486
16 0.134070 0.178372 0.237817
17 0.006152 0.308519 0.512942
18 -0.023308 -0.139809 0.232438
19 1.050778 -0.091932 0.547661
20 -0.056013 0.146919 0.261542
21 -1.060684 -0.086673 0.548828
22 0.173156 0.159129 0.264113
23 0.025076 2.224983 1.952515
24 -0.069439 -0.758732 0.591194
25 0.038195 -0.156824 -1.165175
26 0.053438 0.055603 -0.143458
27 -0.034470 -0.161981 -1.229444
28 -0.055308 0.083270 -0.136647
29 -0.015203 0.037162 -0.657161
30 0.003750 0.026214 -0.002666
31 0.032082 0.144834 0.028380
32 -0.028720 -0.296794 -0.520049
33 0.041453 0.172280 0.006021
34 -0.006286 -0.243562 -0.547838
35 -0.004554 0.426916 -1.822288
36 -0.003542 -0.247189 -0.014529
37 -0.017136 0.104636 -0.080571
38 0.005206 -0.431757 -0.235999
39 0.274743 0.221728 -0.338232
40 0.023560 -0.176930 0.016710
41 -0.252606 0.298740 -0.307315
42 -0.025340 -0.181971 0.023354
43 -0.163229 0.070618 -0.353100
44 -0.048226 0.069723 -0.068182
45 -0.088988 0.131838 -0.280968
46 -0.002222 0.045233 -0.001706
47 0.147438 0.046119 -0.322862
48 0.112397 0.011744 -0.058708
49 -0.000341 -0.175130 0.543417
50 0.000152 0.126870 0.212901
51 -0.036355 -0.064188 0.268690
52 0.067612 0.051343 0.336500
53 0.036603 -0.067005 0.258672
54 -0.066809 0.045640 0.333055
55 0.037296 0.168057 0.662313
56 -0.028822 -0.139262 0.424043
57 -0.043783 0.166846 0.588371
58 0.026607 -0.149805 0.357130
59 -0.001010 0.101207 0.497477
60 -0.001077 -0.093765 0.113349
61 -0.011740 -0.136130 -0.099452
62 -0.008593 0.182336 -0.057748
63 -0.030623 -0.111035 -0.062560
64 0.082925 0.141170 -0.118089
65 0.052044 -0.115330 -0.054864
66 -0.067744 0.138527 -0.109772
67 -0.003606 -0.121279 -0.271130
68 -0.001777 0.095316 -0.162585
69 0.005107 -0.078597 -0.338291
70 -0.002281 0.011348 -0.064297
71 0.001823 -0.076368 -0.344595
72 0.006939 0.014471 -0.066984
73 0.001381 0.045136 0.031419
74 -0.000521 -0.038932 0.031361
75 0.008651 0.039951 0.029565
76 -0.007858 -0.029530 0.049281
77 -0.005555 0.039660 0.025390
78 0.013223 -0.031249 0.040165
79 0.000412 0.015751 0.118770
80 0.000464 -0.016637 0.035860
81 0.000111 0.008496 0.118242
82 0.002380 -0.003757 0.024204
83 0.002177 0.008457 0.124008
84 -0.001267 -0.005848 0.031196
85 0.001477 0.007403 0.040118
86 -0.002667 0.062263 0.067457
87 -0.002028 0.012807 0.056233
88 -0.003681 0.060277 0.052746
89 -0.001593 0.005681 0.046977
90 0.003382 0.061686 0.073796
91 0.001705 0.004426 -0.155730
92 -0.004388 -0.036553 -0.121254
93 0.000572 0.007821 -0.161129
94 0.001031 -0.040928 -0.120159
95 -0.003202 0.001870 -0.163967
96 0.002823 -0.031420 -0.118268
97 0.000227 0.030486 0.173451
98 0.001055 0.013994 0.165938
99 -0.000304 0.031475 0.173622
100 0.000939 0.014311 0.165606
101 0.000573 0.030295 0.173374
102 -0.000309 0.013679 0.166111
103 0.002113 -0.025030 0.036803
104 0.002151 -0.014740 0.019447
105 -0.001057 -0.024394 0.035942
106 -0.001467 -0.014532 0.017664
107 -0.000632 -0.023329 0.037117
108 0.000518 -0.013789 0.021312
109 0.000270 -0.175544 -0.173719
110 0.000234 -0.158963 -0.174383
111 -0.000316 -0.174550 -0.174023
112 -0.000282 -0.158319 -0.173946
113 -0.001021 -0.173901 -0.175033
114 -0.000879 -0.159392 -0.173632
115 -0.000715 0.064739 -0.209760
116 -0.001263 0.071724 -0.202003
117 -0.000080 0.064376 -0.208551
118 -0.000617 0.069983 -0.202935
119 0.000488 0.062317 -0.210359
120 0.000018 0.071230 -0.202191
121 -0.000253 0.068103 -0.341380
122 -0.000215 0.064765 -0.340352
123 0.000020 0.069026 -0.335976
124 0.000248 0.065687 -0.337010
125 0.000112 0.067512 -0.349281
126 0.000145 0.063469 -0.351674
127 -0.000064 -0.029847 -0.204170
128 0.000043 -0.030159 -0.206875
129 0.000040 -0.030684 -0.209154
130 -0.000043 -0.030638 -0.209037
131 0.000040 -0.028721 -0.195868
132 -0.000066 -0.028536 -0.195270
133 0.238884 -0.177609 -1.068771
134 -0.081483 0.275668 -4.957716
----------------------------------------
Tot 0.059703 -0.912773 -0.058800
----------------------------------------
Max 4.957716
Res 0.453264 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.957716 constrained
Stress-tensor-Voigt (kbar): -20.24 -20.29 -12.19 -0.02 0.04 -0.03
(Free)E + p*V (eV/cell) -118028.4192
Target enthalpy (eV/cell) -118086.5745
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 1.979 0.523 0.036 0.233 0.228 0.236 0.088 0.061 0.085
0.124 0.084 0.081 0.080 0.121
134 2.281 0.933 0.016 0.249 0.279 0.251 0.071 0.038 0.079
0.086 0.056 0.069 0.061 0.094
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.776 1.819 -0.027 1.783 1.693 1.786 -0.106 -0.086 -0.114
0.006 0.005 0.004 0.006 0.007
2 6.798 1.840 -0.031 1.654 1.932 1.680 -0.076 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
3 6.677 1.830 -0.015 1.725 1.609 1.751 -0.087 -0.068 -0.091
0.005 0.004 0.003 0.005 0.006
4 6.799 1.846 -0.033 1.682 1.912 1.661 -0.085 -0.144 -0.072
0.007 0.007 0.005 0.007 0.006
5 6.675 1.831 -0.015 1.724 1.611 1.748 -0.087 -0.068 -0.090
0.005 0.004 0.003 0.005 0.006
6 6.797 1.846 -0.032 1.681 1.913 1.660 -0.085 -0.144 -0.072
0.007 0.007 0.005 0.007 0.006
7 6.664 1.843 -0.019 1.733 1.647 1.682 -0.087 -0.074 -0.083
0.006 0.005 0.003 0.003 0.004
8 6.797 1.849 -0.033 1.656 1.889 1.700 -0.070 -0.141 -0.087
0.006 0.007 0.005 0.007 0.008
9 6.783 1.819 -0.028 1.786 1.694 1.792 -0.107 -0.086 -0.116
0.006 0.005 0.004 0.006 0.007
10 6.797 1.840 -0.031 1.654 1.931 1.680 -0.076 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
11 6.805 1.851 -0.036 1.681 1.904 1.671 -0.074 -0.143 -0.081
0.006 0.007 0.006 0.007 0.007
12 6.781 1.828 -0.029 1.822 1.674 1.758 -0.126 -0.080 -0.095
0.007 0.008 0.004 0.003 0.006
25 6.826 1.860 -0.046 1.799 1.713 1.776 -0.112 -0.092 -0.108
0.007 0.008 0.007 0.008 0.007
26 6.818 1.858 -0.043 1.745 1.790 1.749 -0.101 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.827 1.860 -0.047 1.799 1.713 1.777 -0.112 -0.092 -0.108
0.007 0.008 0.007 0.008 0.007
28 6.819 1.858 -0.043 1.745 1.790 1.750 -0.101 -0.114 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.831 1.858 -0.046 1.797 1.737 1.765 -0.111 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.802 1.857 -0.041 1.746 1.750 1.766 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.817 1.858 -0.044 1.772 1.765 1.747 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.826 1.859 -0.046 1.773 1.737 1.784 -0.107 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.817 1.858 -0.044 1.771 1.764 1.748 -0.106 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.826 1.859 -0.046 1.772 1.736 1.786 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.852 1.862 -0.051 1.798 1.748 1.781 -0.115 -0.100 -0.110
0.007 0.009 0.007 0.009 0.007
36 6.815 1.858 -0.044 1.752 1.767 1.762 -0.101 -0.110 -0.104
0.006 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.777 1.746 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.854 -0.042 1.765 1.761 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.831 1.854 -0.043 1.778 1.752 1.772 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.779 1.752 1.772 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.821 1.855 -0.042 1.765 1.753 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.763 1.764 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.765 1.753 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.823 1.855 -0.042 1.764 1.760 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.768 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 1.766 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 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.195 0.384 0.230 1.978 1.979 1.960 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.226 0.229 0.218
14 11.163 0.323 0.241 1.967 1.980 1.972 1.980 1.966 0.007
0.005 0.007 0.005 0.007 0.233 0.234 0.235
15 11.195 0.383 0.231 1.978 1.979 1.959 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.226 0.229 0.218
16 11.162 0.322 0.241 1.967 1.980 1.972 1.980 1.966 0.007
0.005 0.007 0.005 0.007 0.232 0.234 0.235
17 11.156 0.276 0.304 1.982 1.973 1.965 1.981 1.966 0.005
0.008 0.007 0.005 0.003 0.231 0.232 0.219
18 11.191 0.379 0.222 1.966 1.985 1.974 1.980 1.971 0.007
0.004 0.008 0.007 0.007 0.197 0.235 0.250
19 11.198 0.376 0.229 1.970 1.979 1.975 1.981 1.970 0.006
0.006 0.008 0.004 0.006 0.241 0.236 0.211
20 11.150 0.286 0.295 1.970 1.979 1.966 1.975 1.978 0.004
0.006 0.007 0.007 0.005 0.215 0.229 0.229
21 11.197 0.376 0.229 1.970 1.979 1.975 1.981 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.236 0.211
22 11.150 0.284 0.298 1.969 1.979 1.965 1.975 1.978 0.004
0.006 0.008 0.007 0.005 0.214 0.229 0.229
23 11.140 0.287 0.295 1.981 1.965 1.956 1.979 1.965 0.006
0.009 0.009 0.007 0.005 0.238 0.224 0.213
24 11.209 0.387 0.226 1.970 1.983 1.975 1.977 1.967 0.006
0.004 0.008 0.007 0.007 0.205 0.235 0.252
37 11.183 0.360 0.224 1.978 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.223
38 11.180 0.341 0.235 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.222 0.230 0.239
39 11.173 0.328 0.242 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.228
40 11.194 0.376 0.214 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
41 11.174 0.329 0.241 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.228
42 11.194 0.376 0.214 1.975 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.234
43 11.180 0.356 0.226 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.235
44 11.187 0.362 0.222 1.977 1.979 1.976 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
45 11.189 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.236
46 11.175 0.338 0.235 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
47 11.178 0.352 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.235
48 11.187 0.360 0.224 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.228 0.226
61 11.169 0.325 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
62 11.170 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
64 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
66 11.168 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
67 11.170 0.337 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 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.228 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 0.201 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 0.201 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 = 307 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.45409809 0.43297356 0.38411532 2 1 O
0.48430287 0.91774514 0.37519603 2 2 O
0.95903400 0.18282169 0.38360479 2 3 O
0.98678170 0.66847725 0.37603718 2 4 O
0.67620902 0.18291489 0.38349090 2 5 O
0.64878789 0.66850640 0.37595473 2 6 O
0.81796368 0.39855597 0.38284827 2 7 O
0.81772214 0.91811382 0.37572837 2 8 O
0.18109953 0.43315816 0.38422157 2 9 O
0.15105272 0.91771828 0.37531320 2 10 O
0.31772808 0.16971107 0.37716491 2 11 O
0.31764450 0.63562418 0.38505482 2 12 O
0.63187106 0.34825552 0.36300390 3 13 Zn
0.65149564 0.83615662 0.36559699 3 14 Zn
1.00364851 0.34933958 0.36289216 3 15 Zn
0.98384876 0.83577493 0.36561595 3 16 Zn
0.31779035 0.32047717 0.36186843 3 17 Zn
0.31769401 0.83699031 0.36711685 3 18 Zn
0.47153733 0.07906399 0.36500017 3 19 Zn
0.49448069 0.59237715 0.36187052 3 20 Zn
0.16407190 0.07890222 0.36500143 3 21 Zn
0.14032346 0.59242634 0.36178443 3 22 Zn
0.81738557 0.06726922 0.36009612 3 23 Zn
0.81787762 0.59935336 0.36516254 3 24 Zn
0.64933534 0.33102751 0.32445821 2 25 O
0.65097755 0.82933499 0.32225348 2 26 O
0.98608543 0.33108540 0.32446628 2 27 O
0.98444768 0.82934339 0.32231060 2 28 O
0.31768800 0.33085097 0.32242511 2 29 O
0.31763323 0.82513043 0.32397682 2 30 O
0.48592537 0.08293065 0.32260427 2 31 O
0.48232866 0.57941090 0.32213726 2 32 O
0.14931433 0.08276671 0.32266166 2 33 O
0.15331238 0.57918777 0.32216146 2 34 O
0.81772001 0.08365546 0.32199570 2 35 O
0.81770219 0.57804923 0.32275604 2 36 O
0.81773658 0.41300943 0.30900606 3 37 Zn
0.81769251 0.91216904 0.30926555 3 38 Zn
0.15007153 0.41241007 0.30842901 3 39 Zn
0.15165705 0.91223737 0.30957696 3 40 Zn
0.48527861 0.41218554 0.30841812 3 41 Zn
0.48372195 0.91222855 0.30957908 3 42 Zn
0.65069994 0.16273733 0.30827990 3 43 Zn
0.65234305 0.66385613 0.30843026 3 44 Zn
0.31796155 0.16101405 0.30824589 3 45 Zn
0.31776503 0.66464449 0.30721872 3 46 Zn
0.98481436 0.16282697 0.30836291 3 47 Zn
0.98266030 0.66418935 0.30850542 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
0.31700105 0.50065728 0.39746938 1 133 Al
0.81868334 0.24429049 0.40343185 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 -9.5503 D
Electric field for dipole correction = -0.000000 0.000000 0.002640 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.6319 -118086.9572 -118086.9734 0.3835 -4.0970
Dipole moment in unit cell = -0.0000 0.0000 16.8061 D
Electric field for dipole correction = 0.000000 -0.000000 -0.004645 Ry/Bohr/e
siesta: 2 -118119.4941 -118083.8617 -118083.8619 1.0220 -2.3865
Dipole moment in unit cell = 0.0000 -0.0000 -8.1553 D
Electric field for dipole correction = -0.000000 0.000000 0.002254 Ry/Bohr/e
siesta: 3 -118087.2638 -118086.9678 -118087.0887 0.3278 -4.0909
Dipole moment in unit cell = 0.0000 -0.0000 -4.2901 D
Electric field for dipole correction = -0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 4 -118086.7685 -118086.8454 -118086.8454 0.1462 -4.2422
Dipole moment in unit cell = 0.0000 -0.0000 -4.3545 D
Electric field for dipole correction = -0.000000 0.000000 0.001204 Ry/Bohr/e
siesta: 5 -118086.7600 -118086.8476 -118086.8476 0.1443 -4.2307
Dipole moment in unit cell = 0.0000 -0.0000 -3.7756 D
Electric field for dipole correction = -0.000000 0.000000 0.001044 Ry/Bohr/e
siesta: 6 -118086.7070 -118086.7619 -118086.7619 0.0468 -4.1951
Dipole moment in unit cell = 0.0000 -0.0000 -3.8995 D
Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e
siesta: 7 -118086.7052 -118086.7747 -118086.7812 0.0510 -4.1900
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: 8 -118086.7044 -118086.7753 -118086.7792 0.0504 -4.1913
Dipole moment in unit cell = 0.0000 -0.0000 -3.6334 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 9 -118086.7065 -118086.7067 -118086.7100 0.0234 -4.2500
Dipole moment in unit cell = 0.0000 -0.0000 -3.6182 D
Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e
siesta: 10 -118086.7052 -118086.7006 -118086.7012 0.0203 -4.2485
Dipole moment in unit cell = 0.0000 -0.0000 -3.7062 D
Electric field for dipole correction = -0.000000 0.000000 0.001024 Ry/Bohr/e
siesta: 11 -118086.6984 -118086.6866 -118086.6873 0.0068 -4.2215
Dipole moment in unit cell = 0.0000 -0.0000 -3.6851 D
Electric field for dipole correction = -0.000000 0.000000 0.001019 Ry/Bohr/e
siesta: 12 -118086.6982 -118086.6857 -118086.6869 0.0048 -4.2237
Dipole moment in unit cell = 0.0000 -0.0000 -3.6595 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 13 -118086.6976 -118086.6896 -118086.6909 0.0015 -4.2296
Dipole moment in unit cell = 0.0000 -0.0000 -3.6521 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 14 -118086.6977 -118086.6896 -118086.6911 0.0018 -4.2314
Dipole moment in unit cell = 0.0000 -0.0000 -3.6537 D
Electric field for dipole correction = -0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: 15 -118086.6975 -118086.6939 -118086.6954 0.0009 -4.2318
Dipole moment in unit cell = 0.0000 -0.0000 -3.6573 D
Electric field for dipole correction = -0.000000 0.000000 0.001011 Ry/Bohr/e
siesta: 16 -118086.6975 -118086.6946 -118086.6961 0.0006 -4.2317
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: 17 -118086.6976 -118086.6972 -118086.6986 0.0007 -4.2308
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: 18 -118086.6975 -118086.6977 -118086.6992 0.0006 -4.2305
Dipole moment in unit cell = 0.0000 -0.0000 -3.6516 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 19 -118086.6975 -118086.6990 -118086.7005 0.0002 -4.2308
Dipole moment in unit cell = 0.0000 -0.0000 -3.6516 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: E_KS(eV) = -118086.6990
siesta: Atomic forces (eV/Ang):
1 2.923136 -1.955671 -0.993388
2 0.171498 -0.227504 0.292550
3 0.692811 0.046253 0.254400
4 -0.293677 -0.064742 0.443831
5 -0.548031 0.089488 0.337581
6 0.266905 -0.057277 0.418053
7 0.002735 -0.440875 0.566677
8 0.008863 -0.491992 0.548428
9 -3.207599 -2.130243 -1.135276
10 -0.178142 -0.254842 0.289853
11 -0.000721 -0.110473 0.616948
12 -0.008233 4.008227 -1.156267
13 0.527691 -0.424197 2.654480
14 -0.073778 0.060105 0.237725
15 -0.538838 -0.510981 2.733417
16 0.104535 0.160418 0.242309
17 0.001805 0.419492 0.574750
18 -0.018745 -0.230608 0.291546
19 0.924797 0.003715 0.585932
20 -0.228152 0.238111 0.420959
21 -0.929766 0.014935 0.582800
22 0.349192 0.235516 0.457687
23 0.030898 1.408533 2.221886
24 -0.051858 -0.706577 0.611006
25 0.024285 -0.143282 -0.995259
26 0.027549 0.027242 -0.177778
27 -0.022939 -0.145136 -1.031842
28 -0.029504 0.053954 -0.173195
29 -0.010708 0.025357 -0.671291
30 0.003913 0.044502 -0.057286
31 -0.015534 0.133255 0.031791
32 -0.024646 -0.265989 -0.568083
33 0.082844 0.155186 0.011648
34 -0.006296 -0.214164 -0.601363
35 -0.006882 0.369963 -1.644320
36 -0.005200 -0.189119 -0.008293
37 -0.013854 0.046308 -0.053964
38 0.006851 -0.363205 -0.176441
39 0.245551 0.169449 -0.313296
40 0.030823 -0.156710 0.048068
41 -0.227583 0.239994 -0.283829
42 -0.032709 -0.159596 0.055645
43 -0.182888 0.098196 -0.419511
44 -0.038614 0.067453 -0.054582
45 -0.078948 0.132464 -0.291845
46 -0.004870 0.056370 0.062063
47 0.168454 0.081763 -0.356676
48 0.098460 0.016105 -0.034417
49 -0.000927 -0.179965 0.515130
50 0.000006 0.131847 0.169335
51 -0.032440 -0.066252 0.216631
52 0.073499 0.061364 0.328112
53 0.033215 -0.069013 0.208056
54 -0.072541 0.055552 0.324339
55 0.030236 0.180816 0.623359
56 -0.030092 -0.153900 0.409075
57 -0.036652 0.179057 0.546623
58 0.027624 -0.164245 0.340448
59 -0.001031 0.110052 0.491351
60 -0.000735 -0.104270 0.085003
61 -0.011550 -0.152632 -0.102434
62 -0.008490 0.193426 -0.068143
63 -0.028268 -0.125084 -0.073686
64 0.087008 0.154253 -0.130778
65 0.049390 -0.129425 -0.066518
66 -0.071884 0.151298 -0.121896
67 -0.003921 -0.125907 -0.291382
68 -0.001877 0.104550 -0.164020
69 0.002267 -0.084617 -0.352069
70 -0.006416 0.018078 -0.060938
71 0.004979 -0.082300 -0.358951
72 0.011173 0.021219 -0.063671
73 0.001348 0.049408 0.033052
74 -0.000552 -0.042870 0.033506
75 0.007843 0.043802 0.032543
76 -0.008766 -0.033322 0.053747
77 -0.004664 0.043481 0.028243
78 0.014155 -0.035012 0.044558
79 0.000483 0.016174 0.127939
80 0.000485 -0.017936 0.035340
81 0.000820 0.009406 0.125667
82 0.003543 -0.004605 0.021656
83 0.001412 0.009330 0.131516
84 -0.002465 -0.006755 0.028682
85 0.000986 0.004308 0.037826
86 -0.003524 0.065759 0.066821
87 -0.002068 0.009250 0.052793
88 -0.003707 0.063374 0.050805
89 -0.001059 0.002569 0.044603
90 0.004267 0.065172 0.073133
91 0.001005 0.006444 -0.159883
92 -0.005159 -0.038923 -0.120693
93 0.000607 0.010471 -0.164547
94 0.001058 -0.043189 -0.118487
95 -0.002543 0.003879 -0.168185
96 0.003566 -0.033817 -0.117728
97 0.000224 0.031516 0.174477
98 0.001062 0.013012 0.166367
99 -0.000165 0.032426 0.174442
100 0.001131 0.013236 0.165521
101 0.000437 0.031241 0.174233
102 -0.000561 0.012626 0.166048
103 0.002097 -0.025797 0.038120
104 0.002141 -0.014136 0.018661
105 -0.001234 -0.025060 0.037662
106 -0.001631 -0.013952 0.017080
107 -0.000444 -0.023983 0.038862
108 0.000700 -0.013192 0.020693
109 0.000309 -0.176392 -0.174014
110 0.000453 -0.157889 -0.174726
111 -0.000363 -0.175401 -0.174300
112 -0.000504 -0.157245 -0.174286
113 -0.001016 -0.174827 -0.175230
114 -0.000871 -0.158451 -0.173751
115 -0.000858 0.064216 -0.210372
116 -0.001342 0.072018 -0.201723
117 0.000072 0.063861 -0.209178
118 -0.000535 0.070280 -0.202662
119 0.000481 0.061738 -0.211117
120 0.000012 0.071675 -0.202139
121 -0.000275 0.068436 -0.340778
122 -0.000271 0.064670 -0.339913
123 0.000037 0.069299 -0.335412
124 0.000251 0.065609 -0.336619
125 0.000133 0.067861 -0.348702
126 0.000231 0.063375 -0.351244
127 -0.000060 -0.029902 -0.204736
128 0.000034 -0.030216 -0.207481
129 0.000040 -0.030762 -0.209725
130 -0.000043 -0.030696 -0.209651
131 0.000036 -0.028775 -0.196433
132 -0.000056 -0.028593 -0.195877
133 0.284820 -0.542975 1.555108
134 -0.158075 0.841981 -4.360932
----------------------------------------
Tot 0.060917 -0.829697 -0.204020
----------------------------------------
Max 4.360932
Res 0.528067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.360932 constrained
Stress-tensor-Voigt (kbar): -22.37 -21.73 -12.85 -0.02 -0.22 -0.00
(Free)E + p*V (eV/cell) -118023.8877
Target enthalpy (eV/cell) -118086.7005
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 1.883 0.384 0.047 0.225 0.228 0.228 0.077 0.071 0.076
0.136 0.102 0.081 0.095 0.132
134 2.159 0.762 0.023 0.252 0.249 0.248 0.084 0.040 0.088
0.100 0.062 0.072 0.070 0.108
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.810 1.820 -0.031 1.792 1.714 1.814 -0.110 -0.089 -0.126
0.005 0.005 0.004 0.006 0.006
2 6.804 1.840 -0.031 1.650 1.934 1.690 -0.076 -0.149 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.704 1.824 -0.017 1.736 1.622 1.777 -0.091 -0.071 -0.100
0.005 0.004 0.003 0.006 0.006
4 6.797 1.847 -0.033 1.682 1.905 1.662 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
5 6.700 1.825 -0.016 1.734 1.623 1.772 -0.091 -0.071 -0.099
0.005 0.004 0.003 0.006 0.006
6 6.796 1.846 -0.032 1.682 1.906 1.661 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
7 6.670 1.835 -0.017 1.746 1.650 1.682 -0.090 -0.074 -0.084
0.005 0.006 0.003 0.003 0.004
8 6.798 1.851 -0.034 1.652 1.893 1.703 -0.072 -0.142 -0.085
0.006 0.007 0.005 0.007 0.007
9 6.815 1.821 -0.032 1.794 1.714 1.819 -0.111 -0.089 -0.128
0.005 0.005 0.004 0.007 0.007
10 6.803 1.840 -0.031 1.649 1.933 1.690 -0.075 -0.149 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.800 1.853 -0.036 1.680 1.896 1.669 -0.073 -0.141 -0.082
0.006 0.007 0.006 0.007 0.007
12 6.817 1.829 -0.032 1.866 1.692 1.754 -0.143 -0.083 -0.095
0.007 0.009 0.004 0.003 0.006
25 6.823 1.860 -0.046 1.799 1.708 1.777 -0.112 -0.091 -0.108
0.007 0.008 0.007 0.008 0.007
26 6.819 1.858 -0.044 1.743 1.793 1.749 -0.101 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.824 1.860 -0.047 1.800 1.708 1.778 -0.112 -0.091 -0.108
0.007 0.008 0.007 0.008 0.007
28 6.820 1.858 -0.044 1.743 1.793 1.750 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.047 1.799 1.734 1.766 -0.112 -0.097 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.803 1.858 -0.041 1.744 1.750 1.768 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.816 1.858 -0.044 1.773 1.762 1.746 -0.107 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.827 1.859 -0.046 1.772 1.736 1.787 -0.107 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.816 1.858 -0.044 1.773 1.762 1.747 -0.107 -0.108 -0.100
0.007 0.008 0.006 0.007 0.006
34 6.827 1.859 -0.046 1.772 1.735 1.788 -0.107 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.854 1.863 -0.052 1.800 1.750 1.780 -0.116 -0.099 -0.110
0.007 0.009 0.007 0.009 0.007
36 6.814 1.859 -0.044 1.751 1.766 1.763 -0.101 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.778 1.746 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.826 1.854 -0.042 1.765 1.763 1.769 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.780 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.765 1.760 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.833 1.854 -0.043 1.780 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.760 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.764 1.765 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.766 1.753 1.772 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.764 1.764 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.765 1.760 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 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 1.766 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 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
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 1.737 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 11.198 0.393 0.226 1.979 1.979 1.960 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.224 0.227 0.218
14 11.165 0.320 0.242 1.972 1.980 1.973 1.980 1.968 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.237
15 11.198 0.392 0.227 1.979 1.979 1.960 1.975 1.977 0.006
0.008 0.009 0.009 0.006 0.224 0.227 0.219
16 11.165 0.319 0.242 1.972 1.980 1.973 1.980 1.968 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.237
17 11.159 0.278 0.307 1.983 1.972 1.965 1.981 1.965 0.005
0.008 0.008 0.005 0.002 0.230 0.232 0.220
18 11.194 0.379 0.224 1.968 1.985 1.974 1.981 1.972 0.006
0.003 0.007 0.007 0.006 0.196 0.234 0.251
19 11.202 0.380 0.230 1.971 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.241 0.236 0.208
20 11.152 0.289 0.297 1.969 1.979 1.966 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.214 0.228 0.228
21 11.202 0.380 0.230 1.971 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.241 0.236 0.208
22 11.152 0.287 0.299 1.969 1.979 1.966 1.974 1.978 0.003
0.006 0.008 0.007 0.005 0.214 0.228 0.229
23 11.150 0.310 0.285 1.982 1.967 1.958 1.980 1.966 0.006
0.009 0.009 0.006 0.005 0.235 0.222 0.209
24 11.212 0.389 0.228 1.970 1.984 1.975 1.977 1.967 0.006
0.003 0.008 0.007 0.006 0.202 0.234 0.254
37 11.182 0.357 0.225 1.978 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.223
38 11.181 0.340 0.236 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.221 0.231 0.239
39 11.172 0.324 0.244 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.227
40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.235
41 11.172 0.325 0.243 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.228
42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.235
43 11.178 0.351 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.235
44 11.190 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
45 11.190 0.362 0.223 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.237
46 11.176 0.338 0.235 1.978 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.236 0.229 0.227
47 11.176 0.348 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.229 0.235
48 11.189 0.362 0.223 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.226
61 11.168 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.235
63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.228 0.229 0.227
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 0.227 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 0.201 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 0.201 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 = 310 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.45508221 0.43255905 0.38381028 2 1 O
0.48417316 0.91788218 0.37515162 2 2 O
0.96033293 0.18206120 0.38320642 2 3 O
0.98676955 0.66852546 0.37597685 2 4 O
0.67490461 0.18216684 0.38309783 2 5 O
0.64876926 0.66854988 0.37589602 2 6 O
0.81794379 0.39977390 0.38250515 2 7 O
0.81771061 0.91892220 0.37560138 2 8 O
0.18015928 0.43275508 0.38391687 2 9 O
0.15118425 0.91787112 0.37526807 2 10 O
0.31772680 0.16951834 0.37707537 2 11 O
0.31764983 0.63662065 0.38474577 2 12 O
0.63248739 0.34786800 0.36306249 3 13 Zn
0.65151803 0.83617024 0.36558830 3 14 Zn
1.00301958 0.34894159 0.36294534 3 15 Zn
0.98381995 0.83577650 0.36560814 3 16 Zn
0.31778510 0.32080733 0.36192835 3 17 Zn
0.31769883 0.83670669 0.36713012 3 18 Zn
0.47175605 0.07942432 0.36500161 3 19 Zn
0.49409865 0.59215116 0.36194080 3 20 Zn
0.16385161 0.07926617 0.36500400 3 21 Zn
0.14068727 0.59220312 0.36186090 3 22 Zn
0.81738963 0.06733408 0.36024129 3 23 Zn
0.81788673 0.59906052 0.36515445 3 24 Zn
0.64935748 0.33104337 0.32451679 2 25 O
0.65095121 0.82931502 0.32227005 2 26 O
0.98606025 0.33110722 0.32453117 2 27 O
0.98447573 0.82931777 0.32232709 2 28 O
0.31769399 0.33078567 0.32244608 2 29 O
0.31763398 0.82521291 0.32396307 2 30 O
0.48583864 0.08279739 0.32258888 2 31 O
0.48238126 0.57953346 0.32214769 2 32 O
0.14939248 0.08262897 0.32264661 2 33 O
0.15325898 0.57930468 0.32217527 2 34 O
0.81771525 0.08342107 0.32213289 2 35 O
0.81769639 0.57822077 0.32274078 2 36 O
0.81773945 0.41291679 0.30904384 3 37 Zn
0.81769271 0.91233073 0.30929101 3 38 Zn
0.14997242 0.41232760 0.30848350 3 39 Zn
0.15167368 0.91229379 0.30958091 3 40 Zn
0.48537509 0.41209328 0.30847192 3 41 Zn
0.48370533 0.91228872 0.30958354 3 42 Zn
0.65075352 0.16278900 0.30832791 3 43 Zn
0.65232201 0.66380314 0.30844692 3 44 Zn
0.31797841 0.16103627 0.30827264 3 45 Zn
0.31775935 0.66459809 0.30724711 3 46 Zn
0.98476049 0.16288170 0.30841149 3 47 Zn
0.98268052 0.66413361 0.30852300 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
0.31692041 0.50061839 0.39824006 1 133 Al
0.81870818 0.24439973 0.40399934 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 -0.6293 D
Electric field for dipole correction = -0.000000 0.000000 0.000174 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.4241 -118086.4211 -118086.4226 0.7975 -4.4089
Dipole moment in unit cell = 0.0000 -0.0000 -93.2076 D
Electric field for dipole correction = -0.000000 0.000000 0.025763 Ry/Bohr/e
siesta: 2 -119932.1495 -118050.7034 -118050.7756 8.9660 -2.4134
Dipole moment in unit cell = 0.0000 -0.0000 -1.5495 D
Electric field for dipole correction = -0.000000 0.000000 0.000428 Ry/Bohr/e
siesta: 3 -118086.9833 -118086.3837 -118086.4709 0.6252 -4.4005
Dipole moment in unit cell = 0.0000 -0.0000 -1.8529 D
Electric field for dipole correction = -0.000000 0.000000 0.000512 Ry/Bohr/e
siesta: 4 -118086.8525 -118086.3655 -118086.4307 0.3661 -4.3930
Dipole moment in unit cell = 0.0000 -0.0000 -2.1110 D
Electric field for dipole correction = -0.000000 0.000000 0.000583 Ry/Bohr/e
siesta: 5 -118086.8093 -118086.3553 -118086.4032 0.2033 -4.3813
Dipole moment in unit cell = 0.0000 -0.0000 -2.4772 D
Electric field for dipole correction = -0.000000 0.000000 0.000685 Ry/Bohr/e
siesta: 6 -118086.7834 -118086.3507 -118086.3767 0.0982 -4.3575
Dipole moment in unit cell = 0.0000 -0.0000 -3.1851 D
Electric field for dipole correction = -0.000000 0.000000 0.000880 Ry/Bohr/e
siesta: 7 -118086.7640 -118086.3525 -118086.3625 0.0410 -4.2972
Dipole moment in unit cell = 0.0000 -0.0000 -3.5239 D
Electric field for dipole correction = -0.000000 0.000000 0.000974 Ry/Bohr/e
siesta: 8 -118086.7604 -118086.3679 -118086.3695 0.0325 -4.2648
Dipole moment in unit cell = 0.0000 -0.0000 -3.6334 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 9 -118086.7439 -118086.4523 -118086.4533 0.0217 -4.2426
Dipole moment in unit cell = 0.0000 -0.0000 -3.5632 D
Electric field for dipole correction = -0.000000 0.000000 0.000985 Ry/Bohr/e
siesta: 10 -118086.7418 -118086.4646 -118086.4702 0.0215 -4.2480
Dipole moment in unit cell = 0.0000 -0.0000 -3.6174 D
Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e
siesta: 11 -118086.7433 -118086.4998 -118086.5075 0.0181 -4.2560
Dipole moment in unit cell = 0.0000 -0.0000 -3.4021 D
Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e
siesta: 12 -118086.7433 -118086.6538 -118086.6586 0.0076 -4.3085
Dipole moment in unit cell = 0.0000 -0.0000 -3.3995 D
Electric field for dipole correction = -0.000000 0.000000 0.000940 Ry/Bohr/e
siesta: 13 -118086.7421 -118086.7034 -118086.7091 0.0062 -4.3020
Dipole moment in unit cell = 0.0000 -0.0000 -3.4256 D
Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e
siesta: 14 -118086.7409 -118086.7384 -118086.7440 0.0121 -4.2910
Dipole moment in unit cell = 0.0000 -0.0000 -3.4267 D
Electric field for dipole correction = -0.000000 0.000000 0.000947 Ry/Bohr/e
siesta: 15 -118086.7414 -118086.7432 -118086.7498 0.0019 -4.2872
Dipole moment in unit cell = 0.0000 -0.0000 -3.4113 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 16 -118086.7413 -118086.7445 -118086.7501 0.0008 -4.2872
Dipole moment in unit cell = 0.0000 -0.0000 -3.4100 D
Electric field for dipole correction = -0.000000 0.000000 0.000943 Ry/Bohr/e
siesta: 17 -118086.7410 -118086.7436 -118086.7493 0.0005 -4.2860
Dipole moment in unit cell = 0.0000 -0.0000 -3.4078 D
Electric field for dipole correction = -0.000000 0.000000 0.000942 Ry/Bohr/e
siesta: E_KS(eV) = -118086.7442
siesta: Atomic forces (eV/Ang):
1 2.155796 -1.524986 -0.589596
2 0.198957 -0.246521 0.293274
3 0.364553 0.246023 0.443667
4 -0.284111 -0.044205 0.459245
5 -0.256678 0.267984 0.502994
6 0.263597 -0.035682 0.429928
7 0.005056 -0.531370 0.665559
8 0.011465 -0.808706 0.667165
9 -2.424966 -1.682236 -0.724441
10 -0.206890 -0.277626 0.292167
11 -0.000548 -0.033141 0.629934
12 -0.012435 3.035692 -0.726018
13 0.489408 -0.394613 2.600011
14 -0.093320 0.066083 0.235596
15 -0.500641 -0.500223 2.695102
16 0.122932 0.171535 0.239330
17 0.002386 0.369431 0.543947
18 -0.021021 -0.184913 0.267277
19 0.968397 -0.048177 0.570191
20 -0.148452 0.210063 0.347499
21 -0.977666 -0.040457 0.573937
22 0.290023 0.207243 0.380442
23 0.026661 1.682802 2.104301
24 -0.053475 -0.723074 0.601335
25 0.030635 -0.148763 -1.053745
26 0.039093 0.037271 -0.165913
27 -0.028455 -0.151874 -1.100397
28 -0.041472 0.064486 -0.161029
29 -0.012386 0.029848 -0.664690
30 0.003780 0.036040 -0.038882
31 0.003931 0.140691 0.029975
32 -0.026098 -0.279234 -0.549034
33 0.065805 0.164868 0.009785
34 -0.006820 -0.227075 -0.580159
35 -0.006112 0.395017 -1.705891
36 -0.004569 -0.213820 -0.008454
37 -0.014827 0.069281 -0.064376
38 0.005363 -0.393015 -0.201565
39 0.257355 0.191507 -0.321912
40 0.027523 -0.166090 0.038693
41 -0.237158 0.266220 -0.295348
42 -0.027311 -0.170708 0.045739
43 -0.182648 0.089358 -0.398402
44 -0.039364 0.070372 -0.056826
45 -0.082989 0.127914 -0.287518
46 -0.003284 0.052937 0.038263
47 0.164779 0.071566 -0.346404
48 0.102376 0.015749 -0.051266
49 -0.000711 -0.179069 0.527687
50 0.000058 0.131344 0.185508
51 -0.034219 -0.066179 0.237767
52 0.071198 0.058332 0.330903
53 0.034832 -0.068954 0.228609
54 -0.070310 0.052575 0.327284
55 0.033359 0.176732 0.639957
56 -0.029519 -0.149256 0.414705
57 -0.039852 0.175194 0.564276
58 0.027148 -0.159692 0.346741
59 -0.001006 0.107330 0.494449
60 -0.000883 -0.101070 0.095590
61 -0.011605 -0.147627 -0.102465
62 -0.008530 0.190367 -0.064861
63 -0.029544 -0.120895 -0.070123
64 0.085472 0.150252 -0.126414
65 0.050771 -0.125216 -0.062752
66 -0.070319 0.147415 -0.117753
67 -0.003799 -0.124381 -0.284581
68 -0.001846 0.101254 -0.163318
69 0.003546 -0.082274 -0.348162
70 -0.004752 0.015663 -0.061980
71 0.003576 -0.079975 -0.354827
72 0.009469 0.018776 -0.064697
73 0.001372 0.048143 0.032914
74 -0.000530 -0.041737 0.032966
75 0.008215 0.042642 0.031869
76 -0.008398 -0.032214 0.052339
77 -0.005049 0.042315 0.027582
78 0.013806 -0.033913 0.043162
79 0.000463 0.016033 0.125151
80 0.000470 -0.017452 0.035524
81 0.000500 0.009035 0.123661
82 0.003105 -0.004254 0.022624
83 0.001738 0.008961 0.129459
84 -0.002020 -0.006376 0.029638
85 0.001165 0.005311 0.038381
86 -0.003193 0.064587 0.067053
87 -0.002053 0.010461 0.053858
88 -0.003696 0.062356 0.051529
89 -0.001258 0.003580 0.045188
90 0.003922 0.064006 0.073374
91 0.001289 0.005913 -0.158636
92 -0.004863 -0.038236 -0.120927
93 0.000597 0.009707 -0.163607
94 0.001046 -0.042535 -0.119151
95 -0.002819 0.003355 -0.166912
96 0.003281 -0.033119 -0.117958
97 0.000233 0.031172 0.174205
98 0.001049 0.013358 0.166176
99 -0.000207 0.032131 0.174210
100 0.001048 0.013615 0.165515
101 0.000508 0.030977 0.174005
102 -0.000456 0.012980 0.166031
103 0.002109 -0.025595 0.037705
104 0.002146 -0.014333 0.018910
105 -0.001173 -0.024900 0.037099
106 -0.001576 -0.014157 0.017266
107 -0.000533 -0.023829 0.038298
108 0.000625 -0.013400 0.020889
109 0.000304 -0.176108 -0.173961
110 0.000377 -0.158195 -0.174616
111 -0.000355 -0.175117 -0.174253
112 -0.000423 -0.157552 -0.174177
113 -0.001018 -0.174514 -0.175203
114 -0.000875 -0.158710 -0.173729
115 -0.000807 0.064403 -0.210171
116 -0.001314 0.071922 -0.201789
117 0.000014 0.064044 -0.208971
118 -0.000564 0.070187 -0.202726
119 0.000487 0.061950 -0.210858
120 0.000015 0.071521 -0.202120
121 -0.000282 0.068356 -0.340722
122 -0.000267 0.064733 -0.339819
123 0.000021 0.069238 -0.335346
124 0.000263 0.065656 -0.336505
125 0.000125 0.067765 -0.348638
126 0.000208 0.063436 -0.351151
127 -0.000063 -0.029930 -0.204837
128 0.000038 -0.030242 -0.207573
129 0.000040 -0.030781 -0.209823
130 -0.000043 -0.030722 -0.209742
131 0.000039 -0.028804 -0.196534
132 -0.000060 -0.028620 -0.195969
133 0.270284 -0.389211 0.498895
134 -0.115075 0.582328 -4.683770
----------------------------------------
Tot 0.080641 -0.844263 -0.199680
----------------------------------------
Max 4.683770
Res 0.479773 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.683770 constrained
Stress-tensor-Voigt (kbar): -21.51 -21.05 -12.59 -0.02 -0.11 -0.01
(Free)E + p*V (eV/cell) -118025.9209
Target enthalpy (eV/cell) -118086.7501
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 0.432 0.043 0.228 0.227 0.231 0.082 0.067 0.081
0.132 0.095 0.082 0.089 0.128
134 2.205 0.826 0.020 0.251 0.259 0.250 0.080 0.039 0.086
0.095 0.060 0.071 0.066 0.103
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.797 1.819 -0.030 1.789 1.707 1.803 -0.109 -0.088 -0.122
0.006 0.005 0.004 0.006 0.007
2 6.803 1.840 -0.031 1.651 1.934 1.687 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.692 1.826 -0.016 1.732 1.615 1.767 -0.089 -0.069 -0.096
0.005 0.004 0.003 0.006 0.006
4 6.798 1.846 -0.033 1.681 1.908 1.662 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
5 6.689 1.827 -0.016 1.730 1.617 1.762 -0.089 -0.070 -0.095
0.005 0.004 0.003 0.006 0.006
6 6.797 1.846 -0.032 1.681 1.909 1.661 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
7 6.667 1.838 -0.018 1.741 1.647 1.682 -0.088 -0.074 -0.083
0.006 0.005 0.003 0.003 0.004
8 6.797 1.850 -0.034 1.652 1.891 1.704 -0.071 -0.142 -0.085
0.006 0.007 0.005 0.007 0.008
9 6.803 1.820 -0.030 1.791 1.708 1.809 -0.110 -0.089 -0.124
0.006 0.005 0.004 0.006 0.007
10 6.802 1.840 -0.031 1.650 1.933 1.687 -0.076 -0.149 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.802 1.852 -0.036 1.680 1.899 1.670 -0.074 -0.142 -0.082
0.006 0.007 0.006 0.007 0.007
12 6.804 1.829 -0.032 1.850 1.686 1.756 -0.137 -0.082 -0.095
0.007 0.009 0.004 0.003 0.006
25 6.824 1.860 -0.046 1.799 1.710 1.777 -0.112 -0.092 -0.108
0.007 0.008 0.007 0.008 0.007
26 6.819 1.858 -0.043 1.743 1.792 1.749 -0.101 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.825 1.860 -0.047 1.800 1.709 1.778 -0.112 -0.091 -0.108
0.007 0.008 0.007 0.008 0.007
28 6.819 1.858 -0.044 1.743 1.793 1.750 -0.101 -0.114 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.047 1.798 1.735 1.766 -0.112 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.803 1.857 -0.041 1.745 1.750 1.767 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.817 1.858 -0.044 1.773 1.763 1.747 -0.107 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
32 6.827 1.859 -0.046 1.772 1.737 1.786 -0.107 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.816 1.858 -0.044 1.772 1.763 1.747 -0.107 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
34 6.827 1.859 -0.046 1.772 1.736 1.787 -0.107 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.854 1.862 -0.052 1.799 1.749 1.780 -0.116 -0.099 -0.110
0.007 0.009 0.007 0.009 0.007
36 6.814 1.859 -0.044 1.751 1.766 1.763 -0.101 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.778 1.746 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.826 1.854 -0.042 1.765 1.762 1.769 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.832 1.854 -0.043 1.779 1.752 1.772 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.779 1.752 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.822 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.764 1.765 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.766 1.753 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.764 1.763 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.823 1.855 -0.042 1.764 1.760 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.041 1.768 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 1.766 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 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
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 1.737 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 11.197 0.390 0.227 1.979 1.979 1.960 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.225 0.228 0.218
14 11.165 0.321 0.242 1.970 1.980 1.973 1.980 1.967 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.236
15 11.197 0.389 0.229 1.979 1.979 1.960 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.224 0.228 0.218
16 11.164 0.321 0.242 1.970 1.980 1.973 1.980 1.967 0.006
0.004 0.007 0.005 0.007 0.232 0.233 0.236
17 11.158 0.277 0.306 1.982 1.973 1.965 1.981 1.966 0.005
0.008 0.008 0.005 0.002 0.230 0.232 0.219
18 11.193 0.379 0.223 1.967 1.985 1.974 1.980 1.972 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.250
19 11.201 0.379 0.229 1.971 1.979 1.975 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.241 0.236 0.209
20 11.151 0.288 0.296 1.969 1.979 1.966 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.214 0.229 0.228
21 11.200 0.379 0.230 1.970 1.979 1.975 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.241 0.236 0.209
22 11.151 0.286 0.299 1.969 1.979 1.966 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.214 0.229 0.229
23 11.146 0.301 0.289 1.982 1.966 1.957 1.980 1.966 0.006
0.009 0.009 0.007 0.005 0.237 0.223 0.211
24 11.211 0.389 0.227 1.970 1.984 1.975 1.977 1.967 0.006
0.003 0.008 0.007 0.006 0.203 0.235 0.254
37 11.182 0.358 0.224 1.978 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.223
38 11.180 0.340 0.236 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.222 0.231 0.239
39 11.172 0.326 0.243 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.227
40 11.195 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.235
41 11.173 0.327 0.242 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.228
42 11.195 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.235
43 11.179 0.353 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.235
44 11.189 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
45 11.190 0.362 0.223 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.237
46 11.175 0.338 0.235 1.978 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.229 0.227
47 11.177 0.349 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.229 0.235
48 11.188 0.361 0.223 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
61 11.168 0.324 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.235
63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.230
66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.170 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 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 0.230 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.228 0.229 0.227
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 0.227 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 0.201 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 0.201 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 = 0.0272
* Maximum dynamic memory allocated = 312 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.45779413 0.43073155 0.38388160 2 1 O
0.48461792 0.91740682 0.37528911 2 2 O
0.95979282 0.18308564 0.38370647 2 3 O
0.98630849 0.66841938 0.37618403 2 4 O
0.67562867 0.18321189 0.38361309 2 5 O
0.64922340 0.66846022 0.37609193 2 6 O
0.81796973 0.39793573 0.38303087 2 7 O
0.81773981 0.91704636 0.37593705 2 8 O
0.17696171 0.43069136 0.38394269 2 9 O
0.15072471 0.91733709 0.37540582 2 10 O
0.31772702 0.16964064 0.37736553 2 11 O
0.31762448 0.64010745 0.38477489 2 12 O
0.63275656 0.34764225 0.36388253 3 13 Zn
0.65134332 0.83625326 0.36567495 3 14 Zn
1.00274287 0.34857320 0.36380203 3 15 Zn
0.98404948 0.83602180 0.36569527 3 16 Zn
0.31779369 0.32104745 0.36205788 3 17 Zn
0.31765967 0.83669088 0.36720803 3 18 Zn
0.47317122 0.07903728 0.36519151 3 19 Zn
0.49418904 0.59265253 0.36199533 3 20 Zn
0.16242243 0.07888704 0.36519416 3 21 Zn
0.14084803 0.59269799 0.36192102 3 22 Zn
0.81743032 0.06969687 0.36081879 3 23 Zn
0.81778990 0.59827892 0.36536319 3 24 Zn
0.64938882 0.33081545 0.32411184 2 25 O
0.65103935 0.82938623 0.32219981 2 26 O
0.98603521 0.33086958 0.32410501 2 27 O
0.98438213 0.82943310 0.32225856 2 28 O
0.31766814 0.33088618 0.32220474 2 29 O
0.31763960 0.82519201 0.32396216 2 30 O
0.48592165 0.08311723 0.32261250 2 31 O
0.48229154 0.57902382 0.32195442 2 32 O
0.14943284 0.08298753 0.32266316 2 33 O
0.15329475 0.57887503 0.32196858 2 34 O
0.81770930 0.08419583 0.32143997 2 35 O
0.81769392 0.57776201 0.32275141 2 36 O
0.81771230 0.41309812 0.30898894 3 37 Zn
0.81770144 0.91162296 0.30920098 3 38 Zn
0.15048716 0.41267573 0.30832752 3 39 Zn
0.15170471 0.91200519 0.30959040 3 40 Zn
0.48489620 0.41255748 0.30832546 3 41 Zn
0.48367463 0.91199017 0.30959495 3 42 Zn
0.65040298 0.16287194 0.30815200 3 43 Zn
0.65227520 0.66395106 0.30841318 3 44 Zn
0.31782574 0.16120063 0.30815265 3 45 Zn
0.31775891 0.66471514 0.30723490 3 46 Zn
0.98508162 0.16293636 0.30825251 3 47 Zn
0.98283269 0.66420542 0.30849031 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
0.31744034 0.50009297 0.39772770 1 133 Al
0.81849519 0.24514082 0.40192856 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 -6.5937 D
Electric field for dipole correction = -0.000000 0.000000 0.001823 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.2055 -118087.6817 -118087.6876 0.2485 -3.9720
Dipole moment in unit cell = -0.0000 0.0000 9.2203 D
Electric field for dipole correction = 0.000000 -0.000000 -0.002548 Ry/Bohr/e
siesta: 2 -118101.1816 -118086.9638 -118086.9638 0.9348 -3.2195
Dipole moment in unit cell = 0.0000 -0.0000 -5.5509 D
Electric field for dipole correction = -0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: 3 -118088.0658 -118087.7167 -118087.7559 0.2084 -4.0252
Dipole moment in unit cell = 0.0000 -0.0000 -3.0290 D
Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e
siesta: 4 -118087.9201 -118087.7471 -118087.7471 0.0966 -4.2367
Dipole moment in unit cell = 0.0000 -0.0000 -3.4869 D
Electric field for dipole correction = -0.000000 0.000000 0.000964 Ry/Bohr/e
siesta: 5 -118087.9213 -118087.7520 -118087.7522 0.1138 -4.1891
Dipole moment in unit cell = 0.0000 -0.0000 -3.1946 D
Electric field for dipole correction = -0.000000 0.000000 0.000883 Ry/Bohr/e
siesta: 6 -118087.9060 -118087.8094 -118087.8095 0.0278 -4.1722
Dipole moment in unit cell = 0.0000 -0.0000 -3.2391 D
Electric field for dipole correction = -0.000000 0.000000 0.000895 Ry/Bohr/e
siesta: 7 -118087.9050 -118087.8104 -118087.8154 0.0269 -4.1688
Dipole moment in unit cell = 0.0000 -0.0000 -3.2905 D
Electric field for dipole correction = -0.000000 0.000000 0.000910 Ry/Bohr/e
siesta: 8 -118087.8989 -118087.8509 -118087.8552 0.0106 -4.1960
Dipole moment in unit cell = 0.0000 -0.0000 -3.2251 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 9 -118087.8997 -118087.8734 -118087.8745 0.0092 -4.2268
Dipole moment in unit cell = 0.0000 -0.0000 -3.2246 D
Electric field for dipole correction = -0.000000 0.000000 0.000891 Ry/Bohr/e
siesta: 10 -118087.8974 -118087.8844 -118087.8848 0.0061 -4.2232
Dipole moment in unit cell = 0.0000 -0.0000 -3.2150 D
Electric field for dipole correction = -0.000000 0.000000 0.000889 Ry/Bohr/e
siesta: 11 -118087.8959 -118087.8892 -118087.8896 0.0032 -4.2110
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: 12 -118087.8958 -118087.8898 -118087.8904 0.0028 -4.2120
Dipole moment in unit cell = 0.0000 -0.0000 -3.1609 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 13 -118087.8956 -118087.8930 -118087.8937 0.0014 -4.2143
Dipole moment in unit cell = 0.0000 -0.0000 -3.1665 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 14 -118087.8956 -118087.8937 -118087.8944 0.0019 -4.2137
Dipole moment in unit cell = 0.0000 -0.0000 -3.1640 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 15 -118087.8955 -118087.8944 -118087.8951 0.0004 -4.2124
Dipole moment in unit cell = 0.0000 -0.0000 -3.1627 D
Electric field for dipole correction = -0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: E_KS(eV) = -118087.8947
siesta: Atomic forces (eV/Ang):
1 1.574748 -1.137368 -0.444317
2 0.073835 -0.165820 0.326542
3 0.853909 -0.095176 0.164683
4 -0.187239 -0.152581 0.393011
5 -0.720966 -0.051978 0.254521
6 0.162977 -0.146349 0.395641
7 -0.014188 -0.451346 0.670500
8 -0.001815 0.016629 0.343517
9 -1.556556 -1.116421 -0.456882
10 -0.072763 -0.172263 0.325029
11 0.003890 -0.146648 0.516762
12 -0.002999 1.809699 -0.454920
13 0.319892 -0.305043 1.206695
14 0.007599 0.014891 0.121890
15 -0.317230 -0.427896 1.262123
16 0.011134 0.070123 0.125847
17 -0.016177 0.088543 0.146526
18 -0.005621 -0.113199 0.237397
19 0.593754 0.044398 0.441723
20 -0.062390 0.345812 0.111427
21 -0.613997 0.057804 0.450387
22 0.138434 0.346628 0.146747
23 0.023753 0.590396 1.379562
24 -0.011065 -0.519686 0.420722
25 -0.069953 -0.018226 -0.099398
26 -0.007562 -0.013287 -0.096171
27 0.067750 -0.011611 -0.103962
28 0.006535 0.006063 -0.095306
29 -0.000801 0.006310 -0.307197
30 0.003548 0.028648 0.015080
31 -0.051831 0.087269 0.126931
32 -0.017732 -0.138716 -0.269416
33 0.091018 0.097275 0.117191
34 -0.002892 -0.104481 -0.295480
35 -0.011014 0.120238 -0.538730
36 -0.006038 -0.093457 0.097689
37 -0.006199 -0.032977 -0.076608
38 0.003990 -0.130367 -0.107242
39 0.115056 0.038637 -0.287636
40 0.015322 -0.051270 0.026978
41 -0.102583 0.081461 -0.263239
42 -0.013080 -0.047676 0.031761
43 -0.163080 0.098342 -0.439764
44 -0.004785 0.033983 -0.061828
45 -0.042937 0.082216 -0.269804
46 -0.006083 0.059002 0.014825
47 0.156372 0.079225 -0.400336
48 0.053688 0.001578 -0.041654
49 -0.001927 -0.158703 0.469174
50 -0.000481 0.107701 0.131407
51 -0.021434 -0.055072 0.147008
52 0.079225 0.056047 0.342820
53 0.023239 -0.057716 0.142941
54 -0.077841 0.049891 0.339477
55 0.008352 0.177222 0.539551
56 -0.031187 -0.149450 0.414343
57 -0.014258 0.174049 0.464943
58 0.027985 -0.159597 0.344806
59 -0.000996 0.105572 0.465764
60 0.000059 -0.097656 0.097519
61 -0.010462 -0.143188 -0.080145
62 -0.007933 0.173214 -0.069525
63 -0.014635 -0.117584 -0.077013
64 0.086911 0.145922 -0.136493
65 0.034280 -0.121434 -0.070627
66 -0.072206 0.142766 -0.126796
67 -0.003916 -0.119924 -0.295852
68 -0.001844 0.105591 -0.171177
69 -0.007837 -0.089125 -0.336724
70 -0.012986 0.023522 -0.065869
71 0.015206 -0.085735 -0.344902
72 0.017624 0.027378 -0.069149
73 0.001177 0.046571 0.027785
74 -0.000656 -0.038203 0.032330
75 0.005072 0.041122 0.031301
76 -0.009212 -0.030460 0.055259
77 -0.001697 0.040634 0.026637
78 0.014721 -0.032151 0.045966
79 0.000594 0.015385 0.127218
80 0.000522 -0.018788 0.038229
81 0.002623 0.010820 0.119088
82 0.005267 -0.005923 0.022789
83 -0.000515 0.010592 0.125167
84 -0.004197 -0.008159 0.029883
85 -0.000467 0.005719 0.041529
86 -0.004546 0.064940 0.066026
87 -0.002186 0.009302 0.052398
88 -0.003763 0.062422 0.049795
89 0.000521 0.003959 0.048033
90 0.005336 0.064332 0.072175
91 -0.001064 0.003989 -0.158556
92 -0.005818 -0.036938 -0.121345
93 0.000699 0.008043 -0.161275
94 0.001104 -0.040042 -0.117558
95 -0.000561 0.001406 -0.166939
96 0.004186 -0.031944 -0.118415
97 0.000254 0.031391 0.173901
98 0.001083 0.013416 0.166998
99 0.000184 0.031982 0.173109
100 0.001381 0.013634 0.165600
101 0.000096 0.030798 0.172929
102 -0.000827 0.013007 0.166156
103 0.002080 -0.025147 0.036927
104 0.002122 -0.014926 0.018550
105 -0.001626 -0.024408 0.037186
106 -0.001804 -0.014555 0.017371
107 -0.000066 -0.023345 0.038336
108 0.000907 -0.013807 0.020944
109 0.000562 -0.175749 -0.173690
110 0.000667 -0.158436 -0.174897
111 -0.000638 -0.174769 -0.173956
112 -0.000721 -0.157804 -0.174448
113 -0.000997 -0.174250 -0.174578
114 -0.000863 -0.159219 -0.173729
115 -0.001103 0.064126 -0.209819
116 -0.001505 0.072098 -0.201759
117 0.000327 0.063777 -0.208644
118 -0.000355 0.070360 -0.202711
119 0.000472 0.061717 -0.211002
120 -0.000002 0.071823 -0.202376
121 -0.000359 0.068417 -0.340797
122 -0.000335 0.064686 -0.339707
123 0.000018 0.069255 -0.335481
124 0.000250 0.065633 -0.336474
125 0.000207 0.067836 -0.348720
126 0.000270 0.063378 -0.351051
127 -0.000064 -0.029889 -0.204813
128 0.000026 -0.030247 -0.207522
129 0.000039 -0.030770 -0.209804
130 -0.000043 -0.030740 -0.209695
131 0.000042 -0.028763 -0.196510
132 -0.000048 -0.028626 -0.195919
133 -0.013641 0.032152 0.119870
134 -0.141217 1.012133 -3.359570
----------------------------------------
Tot 0.052477 -0.672186 -0.624982
----------------------------------------
Max 3.359570
Res 0.316961 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.359570 constrained
Stress-tensor-Voigt (kbar): -21.85 -20.62 -11.32 0.04 -0.44 0.05
(Free)E + p*V (eV/cell) -118028.5721
Target enthalpy (eV/cell) -118087.8954
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 1.963 0.461 0.040 0.224 0.232 0.228 0.091 0.068 0.087
0.133 0.097 0.081 0.091 0.130
134 2.129 0.695 0.026 0.250 0.246 0.244 0.090 0.046 0.090
0.109 0.068 0.076 0.077 0.115
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.791 1.817 -0.027 1.785 1.711 1.788 -0.107 -0.087 -0.117
0.006 0.005 0.004 0.006 0.007
2 6.805 1.839 -0.032 1.649 1.937 1.690 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.726 1.826 -0.020 1.740 1.646 1.782 -0.094 -0.074 -0.105
0.005 0.004 0.004 0.006 0.006
4 6.796 1.847 -0.033 1.681 1.908 1.660 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
5 6.723 1.826 -0.020 1.738 1.647 1.778 -0.093 -0.074 -0.104
0.005 0.004 0.004 0.006 0.006
6 6.796 1.847 -0.032 1.681 1.910 1.659 -0.085 -0.143 -0.071
0.007 0.007 0.005 0.007 0.006
7 6.690 1.833 -0.020 1.754 1.668 1.689 -0.094 -0.076 -0.086
0.006 0.006 0.003 0.003 0.005
8 6.796 1.851 -0.034 1.650 1.898 1.700 -0.073 -0.144 -0.084
0.006 0.006 0.005 0.007 0.007
9 6.790 1.816 -0.027 1.785 1.711 1.787 -0.106 -0.087 -0.117
0.006 0.005 0.004 0.006 0.007
10 6.805 1.840 -0.032 1.649 1.936 1.690 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.797 1.853 -0.036 1.678 1.900 1.667 -0.073 -0.142 -0.082
0.006 0.007 0.005 0.007 0.007
12 6.782 1.826 -0.027 1.814 1.684 1.752 -0.126 -0.080 -0.092
0.008 0.009 0.004 0.003 0.006
25 6.813 1.859 -0.044 1.794 1.705 1.773 -0.109 -0.093 -0.106
0.007 0.007 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.743 1.794 1.748 -0.101 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.814 1.859 -0.044 1.794 1.705 1.774 -0.109 -0.093 -0.106
0.007 0.007 0.006 0.007 0.006
28 6.820 1.858 -0.044 1.743 1.794 1.749 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.828 1.858 -0.046 1.797 1.732 1.766 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.803 1.857 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.814 1.858 -0.044 1.773 1.758 1.747 -0.107 -0.107 -0.099
0.007 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.772 1.735 1.786 -0.106 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.814 1.858 -0.044 1.773 1.758 1.748 -0.107 -0.107 -0.100
0.007 0.008 0.006 0.007 0.006
34 6.826 1.859 -0.046 1.772 1.734 1.787 -0.106 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.844 1.862 -0.050 1.795 1.750 1.772 -0.114 -0.102 -0.106
0.007 0.009 0.006 0.008 0.007
36 6.812 1.858 -0.043 1.751 1.763 1.763 -0.100 -0.109 -0.104
0.006 0.007 0.006 0.008 0.007
49 6.826 1.854 -0.042 1.778 1.748 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.827 1.854 -0.042 1.766 1.763 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.780 1.753 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.834 1.854 -0.043 1.780 1.753 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.855 -0.042 1.766 1.756 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.764 1.764 1.761 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.042 1.766 1.756 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.765 1.763 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.765 1.759 1.769 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 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 1.766 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 -0.041 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.190 0.385 0.228 1.978 1.980 1.964 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.221 0.228 0.215
14 11.166 0.320 0.242 1.972 1.980 1.973 1.980 1.968 0.006
0.004 0.007 0.005 0.007 0.231 0.234 0.237
15 11.189 0.383 0.229 1.978 1.980 1.964 1.976 1.977 0.006
0.008 0.009 0.009 0.006 0.221 0.228 0.215
16 11.166 0.320 0.242 1.972 1.980 1.974 1.980 1.968 0.006
0.004 0.007 0.005 0.007 0.231 0.234 0.237
17 11.164 0.284 0.304 1.982 1.973 1.966 1.981 1.966 0.005
0.008 0.008 0.005 0.002 0.230 0.234 0.217
18 11.193 0.377 0.223 1.968 1.985 1.974 1.981 1.972 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.250
19 11.202 0.384 0.227 1.971 1.979 1.976 1.982 1.969 0.006
0.006 0.008 0.004 0.006 0.240 0.237 0.206
20 11.159 0.297 0.294 1.970 1.979 1.967 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.212 0.231 0.229
21 11.202 0.384 0.227 1.971 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.237 0.206
22 11.159 0.295 0.296 1.969 1.979 1.966 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.212 0.231 0.230
23 11.160 0.325 0.275 1.982 1.970 1.963 1.980 1.967 0.006
0.008 0.008 0.006 0.005 0.233 0.225 0.207
24 11.212 0.389 0.228 1.970 1.984 1.975 1.978 1.968 0.006
0.003 0.008 0.007 0.006 0.199 0.236 0.255
37 11.181 0.357 0.224 1.978 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.224
38 11.179 0.340 0.236 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.222 0.230 0.238
39 11.169 0.321 0.245 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.234 0.228
40 11.196 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
41 11.170 0.322 0.244 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.234 0.228
42 11.196 0.378 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.235
43 11.176 0.348 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.222 0.229 0.235
44 11.190 0.364 0.222 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
45 11.188 0.361 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.236
46 11.176 0.337 0.236 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.230 0.227
47 11.174 0.345 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.222 0.229 0.235
48 11.189 0.362 0.223 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.228 0.226
61 11.167 0.323 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.167 0.322 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
67 11.170 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 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 0.230 0.232 0.227
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
71 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 0.230 0.232 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.228 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 0.201 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 0.201 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 = 314 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.46050604 0.42890405 0.38395292 2 1 O
0.48506267 0.91693145 0.37542660 2 2 O
0.95925272 0.18411007 0.38420653 2 3 O
0.98584742 0.66831329 0.37639120 2 4 O
0.67635274 0.18425693 0.38412836 2 5 O
0.64967754 0.66837057 0.37628785 2 6 O
0.81799567 0.39609756 0.38355659 2 7 O
0.81776902 0.91517052 0.37627272 2 8 O
0.17376414 0.42862764 0.38396850 2 9 O
0.15026517 0.91680307 0.37554357 2 10 O
0.31772723 0.16976293 0.37765570 2 11 O
0.31759914 0.64359425 0.38480402 2 12 O
0.63302572 0.34741650 0.36470258 3 13 Zn
0.65116862 0.83633628 0.36576161 3 14 Zn
1.00246616 0.34820480 0.36465872 3 15 Zn
0.98427902 0.83626710 0.36578240 3 16 Zn
0.31780228 0.32128757 0.36218740 3 17 Zn
0.31762051 0.83667508 0.36728594 3 18 Zn
0.47458640 0.07865025 0.36538141 3 19 Zn
0.49427944 0.59315391 0.36204986 3 20 Zn
0.16099324 0.07850791 0.36538432 3 21 Zn
0.14100879 0.59319287 0.36198114 3 22 Zn
0.81747101 0.07205966 0.36139629 3 23 Zn
0.81769306 0.59749733 0.36557193 3 24 Zn
0.64942017 0.33058752 0.32370689 2 25 O
0.65112748 0.82945744 0.32212958 2 26 O
0.98601016 0.33063193 0.32367885 2 27 O
0.98428854 0.82954843 0.32219003 2 28 O
0.31764229 0.33098670 0.32196340 2 29 O
0.31764522 0.82517110 0.32396125 2 30 O
0.48600467 0.08343707 0.32263613 2 31 O
0.48220183 0.57851419 0.32176115 2 32 O
0.14947320 0.08334609 0.32267971 2 33 O
0.15333052 0.57844539 0.32176189 2 34 O
0.81770335 0.08497059 0.32074705 2 35 O
0.81769145 0.57730325 0.32276204 2 36 O
0.81768514 0.41327944 0.30893404 3 37 Zn
0.81771017 0.91091519 0.30911095 3 38 Zn
0.15100190 0.41302386 0.30817154 3 39 Zn
0.15173575 0.91171659 0.30959989 3 40 Zn
0.48441731 0.41302168 0.30817899 3 41 Zn
0.48364393 0.91169163 0.30960635 3 42 Zn
0.65005244 0.16295488 0.30797608 3 43 Zn
0.65222839 0.66409899 0.30837943 3 44 Zn
0.31767306 0.16136498 0.30803267 3 45 Zn
0.31775847 0.66483219 0.30722269 3 46 Zn
0.98540275 0.16299101 0.30809354 3 47 Zn
0.98298485 0.66427722 0.30845762 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
0.31796027 0.49956755 0.39721535 1 133 Al
0.81828220 0.24588192 0.39985779 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 -5.8791 D
Electric field for dipole correction = -0.000000 0.000000 0.001625 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.6868 -118088.4052 -118088.4059 0.1878 -4.0152
Dipole moment in unit cell = -0.0000 0.0000 6.5093 D
Electric field for dipole correction = 0.000000 -0.000000 -0.001799 Ry/Bohr/e
siesta: 2 -118096.8196 -118087.8668 -118087.8668 0.8784 -3.5810
Dipole moment in unit cell = 0.0000 -0.0000 -5.2661 D
Electric field for dipole correction = -0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 3 -118088.6123 -118088.4193 -118088.4577 0.1674 -4.0499
Dipole moment in unit cell = 0.0000 -0.0000 -3.0285 D
Electric field for dipole correction = -0.000000 0.000000 0.000837 Ry/Bohr/e
siesta: 4 -118088.4883 -118088.4265 -118088.4265 0.0863 -4.2026
Dipole moment in unit cell = 0.0000 -0.0000 -3.1979 D
Electric field for dipole correction = -0.000000 0.000000 0.000884 Ry/Bohr/e
siesta: 5 -118088.4843 -118088.4300 -118088.4301 0.0867 -4.1839
Dipole moment in unit cell = 0.0000 -0.0000 -3.0496 D
Electric field for dipole correction = -0.000000 0.000000 0.000843 Ry/Bohr/e
siesta: 6 -118088.4760 -118088.4295 -118088.4295 0.0255 -4.1199
Dipole moment in unit cell = 0.0000 -0.0000 -3.0799 D
Electric field for dipole correction = -0.000000 0.000000 0.000851 Ry/Bohr/e
siesta: 7 -118088.4745 -118088.4309 -118088.4311 0.0249 -4.1199
Dipole moment in unit cell = 0.0000 -0.0000 -3.1649 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 8 -118088.4677 -118088.4507 -118088.4509 0.0047 -4.1585
Dipole moment in unit cell = 0.0000 -0.0000 -3.1743 D
Electric field for dipole correction = -0.000000 0.000000 0.000877 Ry/Bohr/e
siesta: 9 -118088.4674 -118088.4512 -118088.4512 0.0042 -4.1570
Dipole moment in unit cell = 0.0000 -0.0000 -3.0888 D
Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e
siesta: 10 -118088.4656 -118088.4586 -118088.4586 0.0030 -4.1607
Dipole moment in unit cell = 0.0000 -0.0000 -3.0891 D
Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e
siesta: 11 -118088.4655 -118088.4590 -118088.4590 0.0027 -4.1606
Dipole moment in unit cell = 0.0000 -0.0000 -3.0667 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 12 -118088.4655 -118088.4618 -118088.4619 0.0008 -4.1607
Dipole moment in unit cell = 0.0000 -0.0000 -3.0714 D
Electric field for dipole correction = -0.000000 0.000000 0.000849 Ry/Bohr/e
siesta: 13 -118088.4654 -118088.4632 -118088.4633 0.0004 -4.1590
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: E_KS(eV) = -118088.4638
siesta: Atomic forces (eV/Ang):
1 1.101096 -0.712009 -0.296189
2 -0.051618 -0.097627 0.358431
3 1.563212 -0.538228 -0.292942
4 -0.089610 -0.233978 0.326644
5 -1.442437 -0.484563 -0.195669
6 0.061126 -0.228809 0.358012
7 -0.037348 -0.119710 0.546933
8 -0.015100 0.696483 0.083491
9 -0.829424 -0.571162 -0.223523
10 0.062312 -0.077890 0.357776
11 0.008662 -0.256701 0.397571
12 0.004163 0.695312 -0.253636
13 0.107134 -0.169128 0.409503
14 0.105592 -0.054851 0.007425
15 -0.092289 -0.288902 0.396096
16 -0.102670 -0.062193 0.012439
17 -0.036792 -0.176254 -0.192694
18 0.006800 -0.051367 0.191619
19 0.211072 0.156665 0.323191
20 0.040005 0.480930 -0.114805
21 -0.233523 0.160189 0.339025
22 -0.019767 0.461418 -0.055628
23 0.024592 -0.414439 0.509318
24 0.029920 -0.318432 0.222009
25 -0.146002 0.081784 0.612268
26 -0.051373 -0.059092 -0.011844
27 0.136759 0.092945 0.629338
28 0.052008 -0.046831 -0.016874
29 0.011145 -0.018648 0.023170
30 0.003360 0.023474 0.075939
31 -0.104296 0.025771 0.218448
32 -0.008027 0.014129 -0.000358
33 0.113487 0.022265 0.220479
34 -0.000284 0.029193 -0.023613
35 -0.015501 -0.125407 0.324301
36 -0.007815 0.035198 0.195889
37 0.002688 -0.131490 -0.078728
38 0.002290 0.093353 -0.051565
39 -0.040187 -0.120518 -0.259521
40 0.000597 0.065288 0.001572
41 0.036172 -0.121890 -0.244155
42 -0.002351 0.072283 0.008710
43 -0.157076 0.112178 -0.472965
44 0.035760 -0.006874 -0.071817
45 0.004729 0.031978 -0.233041
46 -0.006461 0.058256 -0.010081
47 0.162032 0.104432 -0.419873
48 -0.000579 -0.023803 -0.032633
49 -0.003217 -0.136546 0.406234
50 -0.001115 0.082068 0.082507
51 -0.008158 -0.042320 0.049780
52 0.086498 0.051585 0.357840
53 0.011197 -0.045160 0.051442
54 -0.084531 0.045053 0.354780
55 -0.016739 0.175428 0.434414
56 -0.033141 -0.146625 0.416203
57 0.011316 0.170480 0.361446
58 0.028980 -0.156467 0.345128
59 -0.000885 0.102512 0.435054
60 0.001051 -0.092301 0.101257
61 -0.009262 -0.135352 -0.057728
62 -0.007324 0.152873 -0.074243
63 0.000471 -0.111710 -0.083839
64 0.088148 0.138996 -0.146913
65 0.017582 -0.115075 -0.078417
66 -0.073894 0.135494 -0.136156
67 -0.004040 -0.114733 -0.306784
68 -0.001731 0.109080 -0.180965
69 -0.019702 -0.094880 -0.323636
70 -0.020384 0.030373 -0.072758
71 0.027356 -0.090277 -0.333583
72 0.024942 0.034987 -0.076628
73 0.000949 0.043991 0.022892
74 -0.000814 -0.033863 0.031851
75 0.001826 0.038706 0.030902
76 -0.009962 -0.028048 0.058410
77 0.001673 0.038096 0.025806
78 0.015609 -0.029695 0.048913
79 0.000745 0.014782 0.128410
80 0.000538 -0.019935 0.041906
81 0.004764 0.012575 0.113576
82 0.007318 -0.007436 0.024151
83 -0.002816 0.012197 0.119977
84 -0.006322 -0.009717 0.031365
85 -0.002098 0.006704 0.044833
86 -0.005897 0.064761 0.064589
87 -0.002328 0.008716 0.051005
88 -0.003837 0.062033 0.047717
89 0.002307 0.004906 0.051018
90 0.006752 0.064137 0.070558
91 -0.003445 0.001545 -0.158183
92 -0.006711 -0.035171 -0.122299
93 0.000807 0.005843 -0.158558
94 0.001164 -0.037045 -0.116633
95 0.001705 -0.001061 -0.166682
96 0.005018 -0.030303 -0.119415
97 0.000290 0.031388 0.173510
98 0.001087 0.013589 0.167870
99 0.000579 0.031631 0.171878
100 0.001716 0.013771 0.165804
101 -0.000307 0.030474 0.171772
102 -0.001165 0.013146 0.166387
103 0.002037 -0.024542 0.035954
104 0.002111 -0.015655 0.018332
105 -0.002036 -0.023763 0.037033
106 -0.002047 -0.015094 0.017635
107 0.000398 -0.022693 0.038160
108 0.001151 -0.014364 0.021152
109 0.000825 -0.175165 -0.173416
110 0.000937 -0.158785 -0.175218
111 -0.000930 -0.174203 -0.173647
112 -0.001007 -0.158163 -0.174752
113 -0.000974 -0.173770 -0.173947
114 -0.000851 -0.159818 -0.173767
115 -0.001385 0.063864 -0.209381
116 -0.001695 0.072188 -0.201800
117 0.000628 0.063531 -0.208228
118 -0.000141 0.070444 -0.202764
119 0.000460 0.061504 -0.211060
120 -0.000028 0.072033 -0.202688
121 -0.000439 0.068516 -0.340750
122 -0.000402 0.064707 -0.339461
123 0.000018 0.069302 -0.335510
124 0.000258 0.065662 -0.336287
125 0.000289 0.067931 -0.348680
126 0.000350 0.063392 -0.350804
127 -0.000067 -0.029877 -0.205026
128 0.000016 -0.030284 -0.207707
129 0.000038 -0.030788 -0.210019
130 -0.000043 -0.030795 -0.209885
131 0.000044 -0.028753 -0.196723
132 -0.000037 -0.028666 -0.196103
133 -0.249407 0.362521 -0.116869
134 -0.122962 1.513130 -1.547259
----------------------------------------
Tot 0.043856 -0.385529 -0.748271
----------------------------------------
Max 1.563212
Res 0.239522 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.563212 constrained
Stress-tensor-Voigt (kbar): -22.63 -20.51 -10.58 0.07 -0.72 0.08
(Free)E + p*V (eV/cell) -118029.2136
Target enthalpy (eV/cell) -118088.4639
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 2.014 0.492 0.037 0.221 0.236 0.225 0.100 0.069 0.092
0.135 0.099 0.080 0.094 0.133
134 2.055 0.571 0.034 0.243 0.237 0.233 0.097 0.056 0.089
0.122 0.078 0.080 0.089 0.127
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.782 1.814 -0.025 1.781 1.715 1.771 -0.104 -0.086 -0.112
0.006 0.005 0.004 0.006 0.007
2 6.807 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.761 1.828 -0.026 1.748 1.675 1.799 -0.098 -0.077 -0.115
0.006 0.004 0.004 0.007 0.007
4 6.794 1.848 -0.032 1.681 1.908 1.658 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.007 0.006
5 6.760 1.829 -0.026 1.746 1.676 1.796 -0.098 -0.077 -0.114
0.006 0.004 0.004 0.007 0.007
6 6.795 1.847 -0.032 1.681 1.910 1.658 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.007 0.006
7 6.719 1.831 -0.024 1.772 1.691 1.693 -0.103 -0.079 -0.089
0.006 0.006 0.003 0.003 0.005
8 6.792 1.851 -0.034 1.649 1.899 1.694 -0.075 -0.144 -0.081
0.006 0.006 0.005 0.007 0.007
9 6.775 1.812 -0.023 1.779 1.714 1.763 -0.103 -0.086 -0.109
0.006 0.005 0.004 0.006 0.007
10 6.806 1.840 -0.032 1.648 1.937 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.791 1.854 -0.035 1.675 1.900 1.664 -0.073 -0.142 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.758 1.823 -0.022 1.775 1.685 1.747 -0.114 -0.078 -0.090
0.008 0.008 0.004 0.003 0.007
25 6.803 1.858 -0.042 1.789 1.699 1.769 -0.107 -0.093 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.743 1.795 1.748 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.804 1.858 -0.042 1.789 1.701 1.769 -0.107 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.820 1.858 -0.044 1.743 1.795 1.748 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.046 1.796 1.730 1.767 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.803 1.857 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.811 1.858 -0.043 1.773 1.754 1.748 -0.106 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.046 1.772 1.733 1.787 -0.106 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.812 1.858 -0.043 1.773 1.754 1.748 -0.106 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
34 6.825 1.859 -0.046 1.772 1.732 1.787 -0.106 -0.099 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.834 1.861 -0.048 1.792 1.748 1.764 -0.112 -0.104 -0.103
0.007 0.008 0.006 0.008 0.007
36 6.810 1.858 -0.043 1.751 1.760 1.763 -0.100 -0.108 -0.104
0.006 0.007 0.006 0.008 0.006
49 6.827 1.854 -0.043 1.777 1.750 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.828 1.854 -0.042 1.766 1.764 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.836 1.854 -0.043 1.780 1.754 1.774 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.836 1.854 -0.043 1.780 1.754 1.774 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.826 1.855 -0.042 1.766 1.759 1.771 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.826 1.854 -0.042 1.766 1.758 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.825 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.746 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 1.766 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 -0.041 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.184 0.378 0.231 1.978 1.980 1.968 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.218 0.230 0.212
14 11.166 0.319 0.242 1.972 1.980 1.974 1.980 1.969 0.006
0.004 0.007 0.005 0.007 0.231 0.235 0.237
15 11.183 0.376 0.232 1.977 1.980 1.968 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.218 0.230 0.213
16 11.166 0.318 0.243 1.972 1.980 1.974 1.980 1.969 0.006
0.004 0.007 0.005 0.007 0.231 0.235 0.237
17 11.169 0.290 0.302 1.983 1.973 1.967 1.980 1.966 0.005
0.007 0.008 0.006 0.002 0.230 0.236 0.215
18 11.191 0.374 0.224 1.969 1.984 1.974 1.981 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.236 0.250
19 11.204 0.388 0.225 1.972 1.979 1.976 1.983 1.969 0.006
0.006 0.008 0.004 0.006 0.239 0.237 0.204
20 11.166 0.305 0.292 1.970 1.979 1.967 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.209 0.232 0.230
21 11.203 0.388 0.225 1.972 1.979 1.976 1.982 1.969 0.006
0.006 0.008 0.004 0.006 0.239 0.237 0.204
22 11.167 0.304 0.293 1.970 1.979 1.967 1.975 1.978 0.003
0.006 0.008 0.007 0.005 0.210 0.232 0.230
23 11.174 0.346 0.265 1.982 1.972 1.967 1.981 1.968 0.006
0.008 0.008 0.006 0.004 0.230 0.227 0.203
24 11.211 0.389 0.229 1.969 1.984 1.975 1.978 1.968 0.006
0.003 0.008 0.007 0.006 0.195 0.236 0.256
37 11.180 0.355 0.224 1.977 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.225
38 11.177 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005
0.004 0.006 0.005 0.006 0.223 0.230 0.237
39 11.167 0.317 0.247 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.234 0.228
40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
41 11.167 0.318 0.246 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.234 0.229
42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
43 11.173 0.343 0.231 1.975 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.223 0.230 0.235
44 11.191 0.365 0.222 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.229 0.226
45 11.187 0.360 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.230 0.236
46 11.176 0.336 0.236 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.231 0.227
47 11.171 0.340 0.233 1.975 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.223 0.230 0.235
48 11.190 0.363 0.223 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.226
61 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
67 11.169 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.227
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 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 0.227 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 0.201 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 = 316 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.46321795 0.42707655 0.38402424 2 1 O
0.48550742 0.91645609 0.37556409 2 2 O
0.95871262 0.18513450 0.38470659 2 3 O
0.98538636 0.66820721 0.37659838 2 4 O
0.67707680 0.18530197 0.38464362 2 5 O
0.65013168 0.66828092 0.37648377 2 6 O
0.81802161 0.39425939 0.38408231 2 7 O
0.81779822 0.91329468 0.37660838 2 8 O
0.17056657 0.42656392 0.38399432 2 9 O
0.14980563 0.91626904 0.37568132 2 10 O
0.31772745 0.16988523 0.37794586 2 11 O
0.31757379 0.64708105 0.38483314 2 12 O
0.63329489 0.34719075 0.36552263 3 13 Zn
0.65099391 0.83641930 0.36584826 3 14 Zn
1.00218944 0.34783641 0.36551541 3 15 Zn
0.98450856 0.83651240 0.36586953 3 16 Zn
0.31781087 0.32152769 0.36231693 3 17 Zn
0.31758135 0.83665927 0.36736385 3 18 Zn
0.47600158 0.07826321 0.36557131 3 19 Zn
0.49436983 0.59365528 0.36210439 3 20 Zn
0.15956406 0.07812878 0.36557448 3 21 Zn
0.14116955 0.59368775 0.36204126 3 22 Zn
0.81751170 0.07442245 0.36197379 3 23 Zn
0.81759622 0.59671574 0.36578067 3 24 Zn
0.64945151 0.33035960 0.32330195 2 25 O
0.65121562 0.82952865 0.32205934 2 26 O
0.98598511 0.33039429 0.32325269 2 27 O
0.98419494 0.82966375 0.32212150 2 28 O
0.31761643 0.33108721 0.32172206 2 29 O
0.31765084 0.82515019 0.32396034 2 30 O
0.48608768 0.08375690 0.32265976 2 31 O
0.48211211 0.57800456 0.32156788 2 32 O
0.14951355 0.08370464 0.32269627 2 33 O
0.15336628 0.57801574 0.32155520 2 34 O
0.81769739 0.08574536 0.32005414 2 35 O
0.81768898 0.57684448 0.32277266 2 36 O
0.81765798 0.41346077 0.30887914 3 37 Zn
0.81771891 0.91020742 0.30902093 3 38 Zn
0.15151663 0.41337198 0.30801556 3 39 Zn
0.15176678 0.91142798 0.30960938 3 40 Zn
0.48393842 0.41348588 0.30803253 3 41 Zn
0.48361324 0.91139308 0.30961775 3 42 Zn
0.64970190 0.16303781 0.30780017 3 43 Zn
0.65218159 0.66424691 0.30834569 3 44 Zn
0.31752038 0.16152934 0.30791268 3 45 Zn
0.31775803 0.66494924 0.30721049 3 46 Zn
0.98572388 0.16304567 0.30793457 3 47 Zn
0.98313701 0.66434903 0.30842493 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
0.31848020 0.49904213 0.39670300 1 133 Al
0.81806921 0.24662301 0.39778702 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 -5.2831 D
Electric field for dipole correction = -0.000000 0.000000 0.001460 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.6229 -118088.5134 -118088.5135 0.1375 -4.0961
Dipole moment in unit cell = -0.0000 0.0000 3.9010 D
Electric field for dipole correction = 0.000000 -0.000000 -0.001078 Ry/Bohr/e
siesta: 2 -118092.2837 -118088.0663 -118088.0663 0.8110 -3.9427
Dipole moment in unit cell = 0.0000 -0.0000 -4.9371 D
Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e
siesta: 3 -118088.5800 -118088.5165 -118088.5593 0.1268 -4.1162
Dipole moment in unit cell = 0.0000 -0.0000 -2.9823 D
Electric field for dipole correction = -0.000000 0.000000 0.000824 Ry/Bohr/e
siesta: 4 -118088.4752 -118088.4903 -118088.4903 0.0627 -4.2280
Dipole moment in unit cell = 0.0000 -0.0000 -3.0403 D
Electric field for dipole correction = -0.000000 0.000000 0.000840 Ry/Bohr/e
siesta: 5 -118088.4691 -118088.4884 -118088.4884 0.0585 -4.2165
Dipole moment in unit cell = 0.0000 -0.0000 -3.0535 D
Electric field for dipole correction = -0.000000 0.000000 0.000844 Ry/Bohr/e
siesta: 6 -118088.4660 -118088.4379 -118088.4379 0.0221 -4.1291
Dipole moment in unit cell = 0.0000 -0.0000 -3.0885 D
Electric field for dipole correction = -0.000000 0.000000 0.000854 Ry/Bohr/e
siesta: 7 -118088.4604 -118088.4414 -118088.4415 0.0176 -4.1403
Dipole moment in unit cell = 0.0000 -0.0000 -3.2025 D
Electric field for dipole correction = -0.000000 0.000000 0.000885 Ry/Bohr/e
siesta: 8 -118088.4567 -118088.4348 -118088.4349 0.0046 -4.1660
Dipole moment in unit cell = 0.0000 -0.0000 -3.1811 D
Electric field for dipole correction = -0.000000 0.000000 0.000879 Ry/Bohr/e
siesta: 9 -118088.4553 -118088.4372 -118088.4372 0.0036 -4.1700
Dipole moment in unit cell = 0.0000 -0.0000 -3.1452 D
Electric field for dipole correction = -0.000000 0.000000 0.000869 Ry/Bohr/e
siesta: 10 -118088.4546 -118088.4403 -118088.4403 0.0030 -4.1711
Dipole moment in unit cell = 0.0000 -0.0000 -3.1248 D
Electric field for dipole correction = -0.000000 0.000000 0.000864 Ry/Bohr/e
siesta: 11 -118088.4545 -118088.4449 -118088.4449 0.0009 -4.1722
Dipole moment in unit cell = 0.0000 -0.0000 -3.1231 D
Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e
siesta: 12 -118088.4545 -118088.4466 -118088.4466 0.0007 -4.1724
Dipole moment in unit cell = 0.0000 -0.0000 -3.1175 D
Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e
siesta: 13 -118088.4545 -118088.4505 -118088.4505 0.0003 -4.1716
Dipole moment in unit cell = 0.0000 -0.0000 -3.1187 D
Electric field for dipole correction = -0.000000 0.000000 0.000862 Ry/Bohr/e
siesta: E_KS(eV) = -118088.4508
siesta: Atomic forces (eV/Ang):
1 0.535533 -0.340679 -0.158122
2 -0.170170 -0.038079 0.383271
3 2.583432 -1.192256 -0.876336
4 0.007794 -0.298516 0.264141
5 -2.536104 -1.167234 -0.814840
6 -0.040446 -0.294493 0.320601
7 -0.051208 0.608058 0.248595
8 -0.028839 1.298760 -0.105305
9 0.010588 -0.087369 -0.011134
10 0.194138 0.010592 0.380097
11 0.013088 -0.352740 0.260089
12 0.018745 -0.303724 -0.130071
13 -0.134297 0.023129 -0.397927
14 0.188421 -0.131874 -0.100822
15 0.141867 -0.113130 -0.416635
16 -0.203455 -0.191587 -0.096967
17 -0.059218 -0.454638 -0.497334
18 0.017487 0.011805 0.155193
19 -0.109012 0.291712 0.182830
20 0.133210 0.597107 -0.304282
21 0.091543 0.289221 0.204830
22 -0.168591 0.567120 -0.226827
23 0.030209 -1.029434 -0.258607
24 0.068253 -0.139222 0.020084
25 -0.199383 0.157516 1.114572
26 -0.090081 -0.099932 0.077660
27 0.181167 0.168593 1.133585
28 0.092665 -0.096006 0.067350
29 0.023403 -0.044108 0.329021
30 0.003179 0.019385 0.135691
31 -0.153931 -0.040854 0.302228
32 0.001712 0.182836 0.259619
33 0.133035 -0.058035 0.314835
34 0.002593 0.175022 0.234383
35 -0.020235 -0.359620 0.973890
36 -0.010151 0.169619 0.286252
37 0.014984 -0.242312 -0.065534
38 -0.000099 0.292644 -0.010110
39 -0.187310 -0.264763 -0.231315
40 -0.007729 0.199496 -0.017626
41 0.167888 -0.302786 -0.224170
42 0.005398 0.210139 -0.010643
43 -0.157449 0.129459 -0.469068
44 0.075176 -0.053783 -0.076912
45 0.049390 -0.017328 -0.203162
46 -0.009079 0.058975 -0.031651
47 0.168732 0.128914 -0.439264
48 -0.056527 -0.054597 -0.027923
49 -0.004654 -0.113219 0.338632
50 -0.001718 0.055641 0.036143
51 0.005002 -0.028905 -0.054171
52 0.092930 0.045956 0.373024
53 -0.000774 -0.032107 -0.046219
54 -0.090382 0.039057 0.370300
55 -0.041789 0.171972 0.324420
56 -0.035125 -0.141565 0.417932
57 0.036958 0.165247 0.252947
58 0.030032 -0.151110 0.345315
59 -0.000649 0.098367 0.401020
60 0.002035 -0.085724 0.104133
61 -0.008025 -0.125092 -0.034642
62 -0.006710 0.130616 -0.077908
63 0.015349 -0.104369 -0.089334
64 0.089091 0.130405 -0.156132
65 0.001077 -0.107219 -0.084812
66 -0.075286 0.126522 -0.144349
67 -0.004203 -0.109017 -0.315978
68 -0.001703 0.111880 -0.190717
69 -0.031812 -0.099627 -0.308401
70 -0.026569 0.036362 -0.080797
71 0.039786 -0.093727 -0.320306
72 0.031078 0.041738 -0.085270
73 0.000724 0.040770 0.017806
74 -0.000923 -0.028834 0.030999
75 -0.001379 0.035826 0.030107
76 -0.010590 -0.025077 0.061139
77 0.005024 0.035067 0.024541
78 0.016424 -0.026704 0.051390
79 0.000951 0.014057 0.128509
80 0.000601 -0.020974 0.045607
81 0.006951 0.014235 0.106951
82 0.009166 -0.008784 0.025842
83 -0.005163 0.013645 0.113724
84 -0.008219 -0.011157 0.033150
85 -0.003677 0.008141 0.048423
86 -0.007188 0.064098 0.063208
87 -0.002487 0.008589 0.049976
88 -0.003916 0.061278 0.045822
89 0.004053 0.006306 0.054263
90 0.008121 0.063447 0.068997
91 -0.005800 -0.001196 -0.157149
92 -0.007492 -0.033094 -0.123168
93 0.000921 0.003296 -0.155137
94 0.001229 -0.033751 -0.115846
95 0.003949 -0.003815 -0.165773
96 0.005730 -0.028366 -0.120341
97 0.000313 0.031198 0.172992
98 0.001107 0.013841 0.168702
99 0.000989 0.031115 0.170540
100 0.002016 0.014020 0.166022
101 -0.000757 0.029951 0.170475
102 -0.001508 0.013374 0.166623
103 0.002020 -0.023768 0.034806
104 0.002073 -0.016418 0.018230
105 -0.002484 -0.022977 0.036709
106 -0.002243 -0.015616 0.018009
107 0.000879 -0.021925 0.037803
108 0.001355 -0.014935 0.021455
109 0.001096 -0.174535 -0.173068
110 0.001195 -0.159341 -0.175463
111 -0.001222 -0.173589 -0.173273
112 -0.001278 -0.158728 -0.174984
113 -0.000949 -0.173228 -0.173241
114 -0.000841 -0.160612 -0.173740
115 -0.001663 0.063717 -0.208838
116 -0.001877 0.072286 -0.201865
117 0.000914 0.063393 -0.207712
118 0.000061 0.070541 -0.202846
119 0.000443 0.061416 -0.211016
120 -0.000050 0.072231 -0.202997
121 -0.000528 0.068502 -0.341161
122 -0.000474 0.064689 -0.339646
123 -0.000004 0.069251 -0.335993
124 0.000258 0.065632 -0.336538
125 0.000376 0.067922 -0.349091
126 0.000434 0.063375 -0.350987
127 -0.000070 -0.029791 -0.204663
128 0.000005 -0.030249 -0.207314
129 0.000037 -0.030727 -0.209658
130 -0.000042 -0.030775 -0.209495
131 0.000048 -0.028668 -0.196360
132 -0.000027 -0.028633 -0.195710
133 -0.450151 0.625054 -0.237130
134 -0.051035 2.054915 0.640400
----------------------------------------
Tot 0.079685 0.251996 -1.385924
----------------------------------------
Max 2.583432
Res 0.310809 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.583432 constrained
Stress-tensor-Voigt (kbar): -23.75 -20.84 -10.19 0.08 -0.93 0.09
(Free)E + p*V (eV/cell) -118028.0338
Target enthalpy (eV/cell) -118088.4508
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 2.065 0.525 0.034 0.219 0.239 0.223 0.109 0.071 0.098
0.136 0.100 0.080 0.096 0.135
134 1.986 0.462 0.041 0.231 0.234 0.219 0.101 0.069 0.085
0.134 0.089 0.081 0.102 0.137
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.773 1.812 -0.022 1.776 1.719 1.753 -0.102 -0.086 -0.107
0.006 0.005 0.004 0.006 0.007
2 6.808 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.794 1.833 -0.031 1.755 1.699 1.816 -0.102 -0.080 -0.124
0.006 0.004 0.004 0.007 0.008
4 6.792 1.848 -0.032 1.680 1.907 1.655 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.006 0.006
5 6.795 1.834 -0.032 1.754 1.700 1.816 -0.102 -0.080 -0.124
0.006 0.004 0.004 0.007 0.008
6 6.794 1.848 -0.032 1.680 1.909 1.656 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.007 0.006
7 6.751 1.833 -0.029 1.797 1.714 1.697 -0.114 -0.082 -0.091
0.007 0.007 0.003 0.003 0.006
8 6.785 1.852 -0.033 1.647 1.896 1.689 -0.076 -0.143 -0.079
0.006 0.006 0.005 0.007 0.007
9 6.760 1.809 -0.020 1.772 1.718 1.738 -0.100 -0.085 -0.102
0.006 0.005 0.004 0.006 0.007
10 6.807 1.840 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.786 1.855 -0.034 1.671 1.900 1.661 -0.072 -0.141 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.735 1.822 -0.018 1.735 1.687 1.743 -0.102 -0.077 -0.087
0.008 0.008 0.004 0.003 0.007
25 6.794 1.858 -0.040 1.784 1.695 1.766 -0.105 -0.093 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.743 1.797 1.747 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.795 1.858 -0.040 1.783 1.697 1.765 -0.105 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.821 1.858 -0.044 1.743 1.796 1.747 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.824 1.858 -0.045 1.795 1.727 1.768 -0.111 -0.098 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.804 1.858 -0.042 1.744 1.752 1.768 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.808 1.858 -0.042 1.773 1.749 1.748 -0.106 -0.105 -0.099
0.007 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.772 1.730 1.787 -0.105 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.809 1.858 -0.042 1.773 1.750 1.748 -0.106 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.046 1.773 1.731 1.787 -0.105 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.825 1.860 -0.046 1.789 1.744 1.757 -0.110 -0.104 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.808 1.858 -0.042 1.751 1.757 1.762 -0.100 -0.107 -0.104
0.006 0.007 0.006 0.008 0.006
49 6.828 1.854 -0.043 1.777 1.752 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.829 1.854 -0.043 1.767 1.765 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.837 1.853 -0.044 1.781 1.756 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 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.837 1.854 -0.044 1.781 1.755 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.828 1.855 -0.043 1.766 1.761 1.772 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.766 1.764 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.828 1.854 -0.043 1.767 1.760 1.772 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.763 1.763 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.773 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -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 -0.041 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 1.766 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 -0.041 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.179 0.371 0.235 1.977 1.980 1.970 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.215 0.232 0.209
14 11.165 0.317 0.244 1.972 1.980 1.974 1.979 1.969 0.006
0.004 0.007 0.005 0.006 0.230 0.235 0.238
15 11.178 0.369 0.236 1.977 1.980 1.970 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.215 0.232 0.210
16 11.166 0.316 0.244 1.972 1.980 1.974 1.979 1.969 0.006
0.004 0.007 0.005 0.006 0.230 0.235 0.238
17 11.173 0.295 0.302 1.983 1.973 1.967 1.980 1.966 0.005
0.007 0.008 0.006 0.003 0.229 0.238 0.213
18 11.189 0.371 0.225 1.969 1.984 1.974 1.981 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.236 0.250
19 11.206 0.393 0.223 1.973 1.980 1.976 1.983 1.969 0.006
0.007 0.008 0.004 0.006 0.239 0.237 0.203
20 11.173 0.312 0.291 1.969 1.979 1.968 1.975 1.978 0.004
0.006 0.008 0.007 0.005 0.207 0.234 0.231
21 11.205 0.393 0.223 1.973 1.980 1.976 1.983 1.969 0.006
0.007 0.008 0.004 0.006 0.238 0.237 0.203
22 11.175 0.312 0.291 1.970 1.979 1.968 1.975 1.978 0.004
0.006 0.008 0.007 0.005 0.208 0.234 0.231
23 11.188 0.365 0.259 1.982 1.973 1.969 1.981 1.969 0.006
0.008 0.008 0.006 0.004 0.228 0.229 0.200
24 11.211 0.389 0.230 1.969 1.984 1.975 1.978 1.969 0.006
0.003 0.008 0.007 0.006 0.192 0.237 0.257
37 11.180 0.354 0.225 1.977 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.227
38 11.176 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005
0.004 0.006 0.005 0.006 0.223 0.230 0.236
39 11.164 0.313 0.249 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.229
40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
41 11.165 0.314 0.248 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.229
42 11.196 0.380 0.212 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
43 11.171 0.338 0.234 1.975 1.980 1.973 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.224 0.230 0.235
44 11.191 0.365 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.229 0.226
45 11.185 0.359 0.224 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.224 0.230 0.236
46 11.176 0.335 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.231 0.227
47 11.169 0.335 0.235 1.975 1.980 1.973 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.224 0.230 0.235
48 11.190 0.363 0.222 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.229 0.226
61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.234
63 11.169 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
65 11.170 0.326 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
69 11.173 0.338 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 0.227
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 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 0.230 0.231 0.227
72 11.172 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 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 0.227 0.228 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.201 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 0.201 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 = 318 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.46178922 0.42803934 0.38398667 2 1 O
0.48527311 0.91670653 0.37549166 2 2 O
0.95899716 0.18459480 0.38444314 2 3 O
0.98562926 0.66826310 0.37648923 2 4 O
0.67669534 0.18475141 0.38437216 2 5 O
0.64989242 0.66832815 0.37638055 2 6 O
0.81800794 0.39522780 0.38380534 2 7 O
0.81778283 0.91428294 0.37643154 2 8 O
0.17225116 0.42765116 0.38398072 2 9 O
0.15004774 0.91655038 0.37560875 2 10 O
0.31772733 0.16982080 0.37779299 2 11 O
0.31758714 0.64524408 0.38481780 2 12 O
0.63315308 0.34730969 0.36509060 3 13 Zn
0.65108595 0.83637556 0.36580261 3 14 Zn
1.00233523 0.34803049 0.36506407 3 15 Zn
0.98438763 0.83638317 0.36582363 3 16 Zn
0.31780635 0.32140119 0.36224869 3 17 Zn
0.31760199 0.83666760 0.36732280 3 18 Zn
0.47525601 0.07846711 0.36547126 3 19 Zn
0.49432221 0.59339114 0.36207566 3 20 Zn
0.16031700 0.07832852 0.36547430 3 21 Zn
0.14108486 0.59342703 0.36200958 3 22 Zn
0.81749026 0.07317765 0.36166954 3 23 Zn
0.81764724 0.59712751 0.36567070 3 24 Zn
0.64943500 0.33047968 0.32351529 2 25 O
0.65116919 0.82949113 0.32209635 2 26 O
0.98599830 0.33051949 0.32347721 2 27 O
0.98424425 0.82960299 0.32215760 2 28 O
0.31763005 0.33103426 0.32184921 2 29 O
0.31764788 0.82516121 0.32396082 2 30 O
0.48604395 0.08358840 0.32264731 2 31 O
0.48215938 0.57827305 0.32166970 2 32 O
0.14949229 0.08351574 0.32268755 2 33 O
0.15334744 0.57824209 0.32166409 2 34 O
0.81770053 0.08533718 0.32041919 2 35 O
0.81769029 0.57708617 0.32276706 2 36 O
0.81767229 0.41336524 0.30890806 3 37 Zn
0.81771431 0.91058030 0.30906836 3 38 Zn
0.15124545 0.41318858 0.30809774 3 39 Zn
0.15175043 0.91158003 0.30960438 3 40 Zn
0.48419072 0.41324132 0.30810969 3 41 Zn
0.48362941 0.91155036 0.30961174 3 42 Zn
0.64988658 0.16299412 0.30789285 3 43 Zn
0.65220625 0.66416898 0.30836347 3 44 Zn
0.31760082 0.16144275 0.30797590 3 45 Zn
0.31775826 0.66488757 0.30721692 3 46 Zn
0.98555470 0.16301688 0.30801832 3 47 Zn
0.98305685 0.66431120 0.30844215 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
0.31820628 0.49931894 0.39697292 1 133 Al
0.81818142 0.24623258 0.39887797 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 -1.5252 D
Electric field for dipole correction = -0.000000 0.000000 0.000422 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.6106 -118088.3937 -118088.3937 0.0862 -4.2368
Dipole moment in unit cell = 0.0000 -0.0000 -8.9121 D
Electric field for dipole correction = -0.000000 0.000000 0.002463 Ry/Bohr/e
siesta: 2 -118089.1359 -118088.2874 -118088.2877 0.0959 -3.7665
Dipole moment in unit cell = 0.0000 -0.0000 -3.2579 D
Electric field for dipole correction = -0.000000 0.000000 0.000900 Ry/Bohr/e
siesta: 3 -118088.5436 -118088.4237 -118088.4314 0.0353 -4.1130
Dipole moment in unit cell = 0.0000 -0.0000 -3.1671 D
Electric field for dipole correction = -0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 4 -118088.5436 -118088.4245 -118088.4245 0.0368 -4.1223
Dipole moment in unit cell = 0.0000 -0.0000 -3.0262 D
Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e
siesta: 5 -118088.5398 -118088.4856 -118088.4857 0.0111 -4.1922
Dipole moment in unit cell = 0.0000 -0.0000 -3.1222 D
Electric field for dipole correction = -0.000000 0.000000 0.000863 Ry/Bohr/e
siesta: 6 -118088.5400 -118088.4901 -118088.4901 0.0104 -4.1861
Dipole moment in unit cell = 0.0000 -0.0000 -3.0534 D
Electric field for dipole correction = -0.000000 0.000000 0.000844 Ry/Bohr/e
siesta: 7 -118088.5369 -118088.5250 -118088.5250 0.0032 -4.1603
Dipole moment in unit cell = 0.0000 -0.0000 -3.0263 D
Electric field for dipole correction = -0.000000 0.000000 0.000836 Ry/Bohr/e
siesta: 8 -118088.5368 -118088.5255 -118088.5256 0.0030 -4.1597
Dipole moment in unit cell = 0.0000 -0.0000 -3.0751 D
Electric field for dipole correction = -0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 9 -118088.5358 -118088.5328 -118088.5328 0.0016 -4.1554
Dipole moment in unit cell = 0.0000 -0.0000 -3.0720 D
Electric field for dipole correction = -0.000000 0.000000 0.000849 Ry/Bohr/e
siesta: 10 -118088.5358 -118088.5329 -118088.5330 0.0016 -4.1550
Dipole moment in unit cell = 0.0000 -0.0000 -3.0670 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 11 -118088.5358 -118088.5341 -118088.5341 0.0004 -4.1571
Dipole moment in unit cell = 0.0000 -0.0000 -3.0677 D
Electric field for dipole correction = -0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: E_KS(eV) = -118088.5342
siesta: Atomic forces (eV/Ang):
1 0.850983 -0.535652 -0.230117
2 -0.108963 -0.068393 0.372549
3 2.002191 -0.811032 -0.564319
4 -0.043981 -0.266390 0.296663
5 -1.902705 -0.765039 -0.477806
6 0.013639 -0.261865 0.340251
7 -0.043909 0.179403 0.431929
8 -0.022161 0.996625 -0.017147
9 -0.433611 -0.326867 -0.122244
10 0.125372 -0.035267 0.370868
11 0.010595 -0.303843 0.334603
12 0.011137 0.203152 -0.186169
13 -0.004478 -0.075478 0.073035
14 0.143415 -0.090255 -0.047420
15 0.008271 -0.214433 0.077287
16 -0.149666 -0.124495 -0.044202
17 -0.045263 -0.304449 -0.336433
18 0.010382 -0.022775 0.173866
19 0.044057 0.223696 0.257206
20 0.084206 0.537483 -0.204243
21 -0.066974 0.224475 0.273954
22 -0.088867 0.513345 -0.140857
23 0.028413 -0.721468 0.130265
24 0.047430 -0.226058 0.126000
25 -0.174207 0.119868 0.870648
26 -0.069968 -0.078685 0.030647
27 0.160987 0.131881 0.890646
28 0.071458 -0.070647 0.023329
29 0.016945 -0.030335 0.170959
30 0.003250 0.021242 0.105044
31 -0.128008 -0.005512 0.258595
32 -0.003179 0.092874 0.125033
33 0.123156 -0.015344 0.265129
34 0.000755 0.097333 0.101391
35 -0.017745 -0.238662 0.647335
36 -0.008922 0.099281 0.239870
37 0.012764 -0.184598 -0.077604
38 0.000924 0.200966 -0.024538
39 -0.110926 -0.189246 -0.239568
40 -0.005816 0.137485 -0.006833
41 0.098328 -0.205826 -0.227945
42 0.003088 0.146419 0.000198
43 -0.156646 0.120319 -0.477287
44 0.053044 -0.025956 -0.073243
45 0.026332 0.009593 -0.221627
46 -0.007508 0.058214 -0.021352
47 0.165467 0.117756 -0.430495
48 -0.026244 -0.036522 -0.031994
49 -0.003887 -0.125979 0.376158
50 -0.001388 0.069804 0.061538
51 -0.001824 -0.036081 0.002821
52 0.089524 0.049071 0.365893
53 0.005456 -0.039052 0.007410
54 -0.087246 0.042386 0.362983
55 -0.028430 0.174052 0.384493
56 -0.034222 -0.144501 0.417949
57 0.023206 0.168201 0.312227
58 0.029616 -0.154246 0.346134
59 -0.000800 0.100867 0.420363
60 0.001533 -0.089484 0.103849
61 -0.008680 -0.130822 -0.047672
62 -0.007026 0.142571 -0.076952
63 0.007454 -0.108413 -0.087476
64 0.088683 0.135132 -0.152322
65 0.009844 -0.111546 -0.082500
66 -0.074648 0.131452 -0.141074
67 -0.004112 -0.112092 -0.312319
68 -0.001720 0.110504 -0.186344
69 -0.025353 -0.097138 -0.317548
70 -0.023435 0.033188 -0.077273
71 0.033156 -0.091930 -0.328406
72 0.027961 0.038165 -0.081439
73 0.000841 0.042453 0.021010
74 -0.000856 -0.031518 0.031995
75 0.000225 0.037283 0.031114
76 -0.010289 -0.026663 0.060315
77 0.003319 0.036611 0.025772
78 0.015997 -0.028295 0.050672
79 0.000854 0.014453 0.128981
80 0.000566 -0.020412 0.044259
81 0.005816 0.013431 0.110939
82 0.008254 -0.008033 0.025496
83 -0.003947 0.012938 0.117521
84 -0.007279 -0.010379 0.032742
85 -0.002886 0.007390 0.045915
86 -0.006523 0.064474 0.063279
87 -0.002404 0.008657 0.049841
88 -0.003878 0.061695 0.046147
89 0.003172 0.005570 0.051933
90 0.007413 0.063836 0.069158
91 -0.004588 0.000258 -0.158210
92 -0.007104 -0.034209 -0.123227
93 0.000861 0.004630 -0.157448
94 0.001193 -0.035479 -0.116740
95 0.002797 -0.002352 -0.166771
96 0.005378 -0.029414 -0.120371
97 0.000304 0.031309 0.173658
98 0.001092 0.013673 0.168659
99 0.000774 0.031357 0.171611
100 0.001856 0.013860 0.166266
101 -0.000540 0.030198 0.171531
102 -0.001336 0.013216 0.166852
103 0.002026 -0.024168 0.035745
104 0.002097 -0.016006 0.018601
105 -0.002280 -0.023399 0.037235
106 -0.002143 -0.015334 0.018126
107 0.000620 -0.022348 0.038341
108 0.001256 -0.014620 0.021612
109 0.000957 -0.174842 -0.173374
110 0.001061 -0.158996 -0.175473
111 -0.001067 -0.173886 -0.173597
112 -0.001136 -0.158373 -0.175002
113 -0.000959 -0.173490 -0.173731
114 -0.000846 -0.160136 -0.173886
115 -0.001522 0.063777 -0.209201
116 -0.001785 0.072208 -0.201900
117 0.000764 0.063449 -0.208057
118 -0.000043 0.070463 -0.202875
119 0.000453 0.061439 -0.211121
120 -0.000040 0.072097 -0.202908
121 -0.000480 0.068480 -0.341074
122 -0.000428 0.064679 -0.339674
123 0.000022 0.069259 -0.335876
124 0.000258 0.065630 -0.336547
125 0.000322 0.067901 -0.349006
126 0.000372 0.063358 -0.351031
127 -0.000068 -0.029812 -0.204669
128 0.000011 -0.030238 -0.207338
129 0.000038 -0.030735 -0.209664
130 -0.000043 -0.030756 -0.209517
131 0.000045 -0.028688 -0.196367
132 -0.000033 -0.028621 -0.195734
133 -0.348966 0.494336 -0.186883
134 -0.098567 1.771422 -0.545647
----------------------------------------
Tot 0.069485 0.005019 -0.883245
----------------------------------------
Max 2.002191
Res 0.253834 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.002191 constrained
Stress-tensor-Voigt (kbar): -23.11 -20.58 -10.34 0.09 -0.81 0.08
(Free)E + p*V (eV/cell) -118028.9482
Target enthalpy (eV/cell) -118088.5342
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 0.508 0.036 0.220 0.238 0.224 0.104 0.070 0.095
0.135 0.099 0.080 0.095 0.134
134 2.021 0.518 0.037 0.238 0.235 0.227 0.099 0.062 0.087
0.127 0.083 0.081 0.095 0.132
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.778 1.813 -0.024 1.779 1.717 1.763 -0.103 -0.086 -0.110
0.006 0.005 0.004 0.006 0.007
2 6.807 1.839 -0.032 1.648 1.938 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
3 6.778 1.831 -0.029 1.751 1.687 1.807 -0.100 -0.079 -0.119
0.006 0.004 0.004 0.007 0.007
4 6.793 1.848 -0.032 1.681 1.907 1.656 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.007 0.006
5 6.777 1.831 -0.029 1.750 1.689 1.806 -0.100 -0.079 -0.119
0.006 0.004 0.004 0.007 0.007
6 6.795 1.848 -0.032 1.681 1.910 1.657 -0.085 -0.143 -0.070
0.007 0.007 0.005 0.007 0.006
7 6.734 1.832 -0.026 1.783 1.702 1.695 -0.108 -0.081 -0.090
0.007 0.007 0.003 0.003 0.005
8 6.788 1.851 -0.033 1.648 1.898 1.692 -0.075 -0.144 -0.080
0.006 0.006 0.005 0.007 0.007
9 6.768 1.811 -0.021 1.776 1.716 1.752 -0.102 -0.086 -0.106
0.006 0.005 0.004 0.006 0.007
10 6.807 1.840 -0.032 1.648 1.937 1.691 -0.076 -0.150 -0.082
0.006 0.006 0.004 0.006 0.007
11 6.788 1.854 -0.035 1.673 1.900 1.662 -0.072 -0.142 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.747 1.823 -0.020 1.757 1.685 1.746 -0.108 -0.077 -0.088
0.008 0.008 0.004 0.003 0.007
25 6.799 1.858 -0.041 1.787 1.697 1.767 -0.106 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.743 1.796 1.747 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.041 1.786 1.699 1.767 -0.106 -0.094 -0.103
0.007 0.007 0.006 0.007 0.006
28 6.821 1.858 -0.044 1.743 1.796 1.748 -0.100 -0.115 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.046 1.796 1.728 1.767 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.804 1.858 -0.041 1.744 1.751 1.768 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.810 1.858 -0.043 1.773 1.752 1.748 -0.106 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.046 1.772 1.731 1.787 -0.105 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.810 1.858 -0.043 1.773 1.752 1.748 -0.106 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
34 6.824 1.859 -0.046 1.772 1.731 1.787 -0.106 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.829 1.860 -0.047 1.790 1.746 1.760 -0.111 -0.104 -0.102
0.007 0.008 0.006 0.008 0.007
36 6.809 1.858 -0.043 1.751 1.759 1.763 -0.100 -0.108 -0.104
0.006 0.007 0.006 0.008 0.006
49 6.828 1.854 -0.043 1.777 1.751 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.828 1.854 -0.042 1.767 1.765 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.836 1.854 -0.043 1.781 1.755 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 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.837 1.854 -0.044 1.781 1.755 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.765 1.759 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.827 1.855 -0.043 1.766 1.760 1.772 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.827 1.854 -0.042 1.766 1.759 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.763 1.762 -0.105 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.766 1.759 1.770 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -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 -0.041 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 11.182 0.375 0.233 1.977 1.980 1.969 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.217 0.231 0.210
14 11.166 0.318 0.243 1.972 1.980 1.974 1.980 1.969 0.006
0.004 0.007 0.005 0.007 0.230 0.235 0.237
15 11.181 0.373 0.234 1.977 1.980 1.969 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.216 0.231 0.211
16 11.166 0.317 0.243 1.972 1.980 1.974 1.980 1.969 0.006
0.004 0.007 0.005 0.006 0.231 0.235 0.237
17 11.171 0.293 0.302 1.983 1.973 1.967 1.980 1.966 0.005
0.007 0.008 0.006 0.003 0.229 0.237 0.214
18 11.190 0.373 0.225 1.969 1.984 1.974 1.981 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.236 0.250
19 11.205 0.391 0.224 1.973 1.980 1.976 1.983 1.969 0.006
0.007 0.008 0.004 0.006 0.239 0.237 0.203
20 11.170 0.308 0.292 1.969 1.979 1.967 1.975 1.978 0.004
0.006 0.008 0.007 0.005 0.208 0.233 0.230
21 11.204 0.391 0.224 1.973 1.979 1.976 1.983 1.969 0.006
0.007 0.008 0.004 0.006 0.239 0.237 0.203
22 11.171 0.308 0.292 1.970 1.979 1.967 1.975 1.978 0.004
0.006 0.008 0.007 0.005 0.209 0.233 0.230
23 11.181 0.355 0.262 1.982 1.973 1.968 1.981 1.969 0.006
0.008 0.008 0.006 0.004 0.229 0.228 0.202
24 11.211 0.389 0.229 1.969 1.984 1.975 1.978 1.969 0.006
0.003 0.008 0.007 0.006 0.194 0.237 0.256
37 11.180 0.355 0.224 1.977 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.226
38 11.176 0.340 0.235 1.975 1.981 1.975 1.980 1.975 0.005
0.004 0.006 0.005 0.006 0.223 0.230 0.237
39 11.165 0.315 0.247 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.234 0.229
40 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
41 11.166 0.316 0.247 1.977 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.229
42 11.196 0.379 0.213 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.227 0.234
43 11.172 0.340 0.232 1.975 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.223 0.230 0.235
44 11.191 0.365 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.229 0.226
45 11.186 0.359 0.224 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.224 0.230 0.236
46 11.176 0.335 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.231 0.227
47 11.170 0.337 0.234 1.975 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.223 0.230 0.235
48 11.190 0.363 0.222 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.229 0.226
61 11.164 0.321 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.230
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.167 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
67 11.169 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.173 0.338 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 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 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 0.227 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 0.201 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 3. Mean atomic displacement = 0.0427
* Maximum dynamic memory allocated = 319 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.46788420 0.42451076 0.38378336 2 1 O
0.48496007 0.91611317 0.37597008 2 2 O
0.96925326 0.18148965 0.38413645 2 3 O
0.98512488 0.66698201 0.37692785 2 4 O
0.66707325 0.18186880 0.38416671 2 5 O
0.65023246 0.66707746 0.37685901 2 6 O
0.81779134 0.39496363 0.38457620 2 7 O
0.81768302 0.91773455 0.37661134 2 8 O
0.16807398 0.42493818 0.38386559 2 9 O
0.15043871 0.91607392 0.37608553 2 10 O
0.31778342 0.16850317 0.37832105 2 11 O
0.31763101 0.64823100 0.38463646 2 12 O
0.63328828 0.34683122 0.36565242 3 13 Zn
0.65174031 0.83601172 0.36580318 3 14 Zn
1.00221561 0.34683226 0.36565206 3 15 Zn
0.98373261 0.83595848 0.36582791 3 16 Zn
0.31757235 0.32015032 0.36196636 3 17 Zn
0.31763371 0.83655410 0.36755419 3 18 Zn
0.47632386 0.07926191 0.36585761 3 19 Zn
0.49482030 0.59614549 0.36189004 3 20 Zn
0.15911985 0.07913154 0.36587866 3 21 Zn
0.14071037 0.59606714 0.36189485 3 22 Zn
0.81766434 0.07127199 0.36214926 3 23 Zn
0.81784060 0.59563226 0.36592825 3 24 Zn
0.64853340 0.33089345 0.32420477 2 25 O
0.65085166 0.82917325 0.32208758 2 26 O
0.98683379 0.33098248 0.32417550 2 27 O
0.98456642 0.82934791 0.32214204 2 28 O
0.31770430 0.33095482 0.32188910 2 29 O
0.31766836 0.82524603 0.32407230 2 30 O
0.48541685 0.08375194 0.32293702 2 31 O
0.48208964 0.57839711 0.32168898 2 32 O
0.15016657 0.08365715 0.32298005 2 33 O
0.15337254 0.57843375 0.32165024 2 34 O
0.81760330 0.08470274 0.32070059 2 35 O
0.81764171 0.57726956 0.32302913 2 36 O
0.81772367 0.41262788 0.30879291 3 37 Zn
0.81772434 0.91108184 0.30898906 3 38 Zn
0.15096335 0.41252840 0.30775021 3 39 Zn
0.15173803 0.91203858 0.30960270 3 40 Zn
0.48442744 0.41257380 0.30778018 3 41 Zn
0.48362760 0.91204391 0.30961868 3 42 Zn
0.64885236 0.16359341 0.30728005 3 43 Zn
0.65245878 0.66413755 0.30826545 3 44 Zn
0.31764979 0.16158362 0.30766875 3 45 Zn
0.31771835 0.66522292 0.30718694 3 46 Zn
0.98661814 0.16358775 0.30746543 3 47 Zn
0.98300804 0.66418652 0.30838874 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
0.31667001 0.50126999 0.39647128 1 133 Al
0.81753513 0.25477251 0.39707405 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 -5.4577 D
Electric field for dipole correction = -0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.1290 -118088.2067 -118088.2067 0.1793 -4.0177
Dipole moment in unit cell = -0.0000 0.0000 2.5470 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000704 Ry/Bohr/e
siesta: 2 -118092.8449 -118088.3207 -118088.3207 0.8095 -4.0636
Dipole moment in unit cell = 0.0000 -0.0000 -4.9446 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 3 -118089.0229 -118088.2775 -118088.3317 0.1548 -4.0700
Dipole moment in unit cell = 0.0000 -0.0000 -3.3882 D
Electric field for dipole correction = -0.000000 0.000000 0.000937 Ry/Bohr/e
siesta: 4 -118088.9620 -118088.4340 -118088.4340 0.0805 -4.2269
Dipole moment in unit cell = 0.0000 -0.0000 -3.3144 D
Electric field for dipole correction = -0.000000 0.000000 0.000916 Ry/Bohr/e
siesta: 5 -118088.9645 -118088.4628 -118088.4628 0.0702 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -3.9151 D
Electric field for dipole correction = -0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: 6 -118088.9298 -118088.7249 -118088.7249 0.0211 -4.0906
Dipole moment in unit cell = 0.0000 -0.0000 -3.8307 D
Electric field for dipole correction = -0.000000 0.000000 0.001059 Ry/Bohr/e
siesta: 7 -118088.9232 -118088.7415 -118088.7415 0.0186 -4.1096
Dipole moment in unit cell = 0.0000 -0.0000 -3.7732 D
Electric field for dipole correction = -0.000000 0.000000 0.001043 Ry/Bohr/e
siesta: 8 -118088.9143 -118088.8250 -118088.8250 0.0089 -4.1418
Dipole moment in unit cell = 0.0000 -0.0000 -3.8155 D
Electric field for dipole correction = -0.000000 0.000000 0.001055 Ry/Bohr/e
siesta: 9 -118088.9113 -118088.8456 -118088.8456 0.0049 -4.1399
Dipole moment in unit cell = 0.0000 -0.0000 -3.8736 D
Electric field for dipole correction = -0.000000 0.000000 0.001071 Ry/Bohr/e
siesta: 10 -118088.9100 -118088.8641 -118088.8642 0.0022 -4.1318
Dipole moment in unit cell = 0.0000 -0.0000 -3.8425 D
Electric field for dipole correction = -0.000000 0.000000 0.001062 Ry/Bohr/e
siesta: 11 -118088.9101 -118088.8823 -118088.8823 0.0016 -4.1356
Dipole moment in unit cell = 0.0000 -0.0000 -3.8405 D
Electric field for dipole correction = -0.000000 0.000000 0.001062 Ry/Bohr/e
siesta: 12 -118088.9100 -118088.8841 -118088.8842 0.0016 -4.1359
Dipole moment in unit cell = 0.0000 -0.0000 -3.8515 D
Electric field for dipole correction = -0.000000 0.000000 0.001065 Ry/Bohr/e
siesta: 13 -118088.9100 -118088.8998 -118088.8998 0.0004 -4.1347
Dipole moment in unit cell = 0.0000 -0.0000 -3.8495 D
Electric field for dipole correction = -0.000000 0.000000 0.001064 Ry/Bohr/e
siesta: E_KS(eV) = -118088.9003
siesta: Atomic forces (eV/Ang):
1 -0.970214 0.481970 0.240870
2 0.103111 -0.048714 0.209419
3 -0.507861 0.376093 0.138809
4 -0.127477 -0.076035 0.324546
5 0.375548 0.264534 0.106869
6 0.192757 -0.068210 0.332197
7 0.017239 1.876659 -0.315637
8 0.007232 -0.078574 0.152588
9 0.672496 0.318229 0.155782
10 -0.105026 -0.059700 0.195370
11 -0.009981 0.028836 0.156766
12 -0.000864 -0.229405 -0.142385
13 -0.532835 -0.021440 -0.540969
14 0.043338 0.018865 0.089218
15 0.521885 -0.043114 -0.519785
16 -0.047283 0.034819 0.093544
17 0.045870 -0.437951 -0.025878
18 0.007908 0.130664 0.110557
19 0.038165 -0.051599 0.208162
20 -0.028416 0.300777 -0.193665
21 -0.039541 -0.023834 0.219128
22 -0.037572 0.376756 -0.249478
23 0.012841 0.077814 -0.203405
24 -0.049906 0.054376 -0.033330
25 -0.001630 0.081179 0.492469
26 0.007464 -0.052824 0.040583
27 0.017431 0.095752 0.535430
28 -0.006045 -0.059853 0.043128
29 -0.010618 0.027852 -0.073215
30 -0.001079 0.024639 0.028790
31 -0.012316 0.044532 0.090867
32 -0.005026 0.019246 -0.005681
33 0.008891 0.035688 0.098174
34 0.005325 0.000412 0.047232
35 -0.002437 0.051593 0.418917
36 0.001870 -0.033198 0.158055
37 -0.012603 -0.063763 0.204369
38 -0.005069 0.146968 0.109593
39 -0.087210 -0.043576 0.077995
40 0.048306 0.095434 0.104182
41 0.098477 -0.052602 0.074644
42 -0.041591 0.095650 0.107061
43 0.041217 -0.058510 0.206592
44 0.024560 -0.057588 -0.024294
45 0.014394 -0.096209 0.031659
46 0.008614 0.090289 0.068080
47 -0.041527 -0.066176 0.139354
48 -0.037934 -0.058688 0.007512
49 -0.002617 -0.152214 0.353205
50 -0.001671 0.086379 -0.005936
51 -0.013177 -0.052461 -0.162836
52 0.080194 0.070373 0.324217
53 0.015665 -0.055743 -0.154158
54 -0.077519 0.064016 0.322864
55 -0.025293 0.210900 0.188585
56 -0.025308 -0.160116 0.363332
57 0.019481 0.206193 0.135452
58 0.020989 -0.170772 0.302638
59 -0.000385 0.127799 0.288495
60 0.001145 -0.104318 0.043885
61 -0.006858 -0.181814 -0.058037
62 -0.005111 0.172272 -0.076406
63 -0.018756 -0.157267 -0.103508
64 0.080466 0.170450 -0.143114
65 0.033964 -0.158719 -0.096628
66 -0.068010 0.169691 -0.133198
67 -0.002402 -0.116120 -0.335940
68 -0.001426 0.107735 -0.163892
69 -0.029222 -0.074108 -0.358747
70 -0.017095 0.032513 -0.060835
71 0.035282 -0.065605 -0.367962
72 0.021227 0.039665 -0.065712
73 0.000573 0.054129 0.035061
74 -0.001059 -0.040844 0.029216
75 0.004545 0.047694 0.036184
76 -0.008782 -0.035924 0.056775
77 -0.000620 0.046826 0.030551
78 0.014748 -0.037965 0.047125
79 0.000621 0.014049 0.137809
80 0.000586 -0.017968 0.031022
81 0.004831 0.009086 0.124203
82 0.006696 -0.005834 0.015057
83 -0.002768 0.008277 0.130877
84 -0.005756 -0.008358 0.022633
85 0.000267 0.004356 0.036790
86 -0.005954 0.068434 0.067004
87 -0.002498 0.005771 0.046809
88 -0.003926 0.066615 0.051578
89 0.000107 0.002533 0.042254
90 0.006894 0.067702 0.072464
91 -0.002834 0.007664 -0.162413
92 -0.005852 -0.042183 -0.119094
93 0.000920 0.012574 -0.161906
94 0.001307 -0.046205 -0.114564
95 0.000987 0.005052 -0.170747
96 0.004011 -0.037413 -0.116241
97 0.000349 0.032445 0.175638
98 0.001137 0.012077 0.166393
99 0.000086 0.032558 0.174696
100 0.001622 0.012452 0.164327
101 0.000112 0.031421 0.174631
102 -0.001127 0.011858 0.164951
103 0.002023 -0.026441 0.037883
104 0.002061 -0.013373 0.017874
105 -0.001870 -0.025580 0.038833
106 -0.001785 -0.013073 0.016317
107 0.000258 -0.024534 0.039867
108 0.000939 -0.012398 0.019758
109 0.000501 -0.177304 -0.174415
110 0.000884 -0.156982 -0.174914
111 -0.000629 -0.176359 -0.174622
112 -0.000972 -0.156383 -0.174437
113 -0.000946 -0.175664 -0.175449
114 -0.000830 -0.157988 -0.173369
115 -0.001266 0.064264 -0.210493
116 -0.001384 0.072043 -0.201333
117 0.000535 0.063936 -0.209379
118 -0.000424 0.070293 -0.202332
119 0.000427 0.061702 -0.211943
120 -0.000057 0.072055 -0.202099
121 -0.000343 0.068628 -0.340443
122 -0.000367 0.064620 -0.339821
123 -0.000002 0.069349 -0.335172
124 0.000238 0.065656 -0.336592
125 0.000226 0.068036 -0.348359
126 0.000347 0.063305 -0.351170
127 -0.000047 -0.029932 -0.204912
128 0.000007 -0.030223 -0.207698
129 0.000037 -0.030839 -0.209909
130 -0.000044 -0.030705 -0.209870
131 0.000026 -0.028809 -0.196609
132 -0.000029 -0.028607 -0.196094
133 0.300212 -0.553921 -0.714494
134 0.140855 -2.655072 -0.278531
----------------------------------------
Tot 0.054248 -0.042624 -1.668292
----------------------------------------
Max 2.655072
Res 0.230024 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.655072 constrained
Stress-tensor-Voigt (kbar): -20.18 -19.88 -11.13 -0.09 0.36 -0.09
(Free)E + p*V (eV/cell) -118032.4423
Target enthalpy (eV/cell) -118088.9003
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 2.112 0.563 0.031 0.217 0.243 0.227 0.109 0.068 0.106
0.138 0.101 0.079 0.096 0.135
134 2.100 0.546 0.035 0.222 0.243 0.220 0.099 0.068 0.120
0.142 0.096 0.079 0.098 0.134
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.735 1.804 -0.014 1.761 1.718 1.708 -0.095 -0.084 -0.091
0.006 0.005 0.004 0.006 0.007
2 6.802 1.841 -0.031 1.650 1.932 1.688 -0.077 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
3 6.716 1.825 -0.018 1.716 1.702 1.722 -0.089 -0.077 -0.092
0.006 0.005 0.004 0.006 0.008
4 6.792 1.850 -0.033 1.685 1.903 1.653 -0.087 -0.142 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.722 1.826 -0.018 1.719 1.701 1.728 -0.090 -0.077 -0.094
0.006 0.005 0.004 0.006 0.008
6 6.793 1.849 -0.033 1.685 1.904 1.653 -0.087 -0.142 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.789 1.838 -0.034 1.835 1.716 1.707 -0.129 -0.081 -0.093
0.008 0.008 0.004 0.003 0.006
8 6.794 1.851 -0.034 1.648 1.894 1.701 -0.071 -0.142 -0.084
0.006 0.006 0.005 0.007 0.007
9 6.743 1.805 -0.015 1.764 1.717 1.719 -0.096 -0.084 -0.095
0.006 0.005 0.004 0.006 0.007
10 6.802 1.841 -0.031 1.650 1.931 1.688 -0.077 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
11 6.786 1.856 -0.035 1.673 1.892 1.665 -0.073 -0.141 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.739 1.824 -0.019 1.738 1.689 1.741 -0.103 -0.077 -0.087
0.008 0.008 0.004 0.004 0.007
25 6.795 1.857 -0.040 1.788 1.694 1.765 -0.106 -0.092 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.818 1.858 -0.044 1.743 1.792 1.749 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.795 1.857 -0.040 1.788 1.694 1.765 -0.106 -0.092 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.819 1.858 -0.044 1.743 1.792 1.749 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.046 1.797 1.726 1.770 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.801 1.858 -0.041 1.742 1.750 1.767 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.805 1.858 -0.042 1.768 1.748 1.749 -0.105 -0.105 -0.099
0.006 0.008 0.006 0.007 0.006
32 6.822 1.859 -0.045 1.775 1.728 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.805 1.858 -0.042 1.768 1.749 1.749 -0.105 -0.106 -0.099
0.006 0.008 0.006 0.007 0.006
34 6.822 1.859 -0.045 1.775 1.728 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.819 1.860 -0.045 1.781 1.743 1.761 -0.109 -0.103 -0.102
0.007 0.008 0.005 0.007 0.007
36 6.805 1.858 -0.042 1.752 1.752 1.761 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.828 1.854 -0.043 1.778 1.750 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.829 1.854 -0.043 1.766 1.766 1.768 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.839 1.854 -0.044 1.783 1.755 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.783 1.755 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.764 1.761 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.831 1.855 -0.044 1.769 1.758 1.775 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.831 1.855 -0.044 1.769 1.758 1.775 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.767 1.760 1.771 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.771 -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 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.737 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 11.162 0.339 0.254 1.976 1.980 1.969 1.975 1.976 0.006
0.007 0.009 0.008 0.006 0.219 0.233 0.206
14 11.174 0.328 0.238 1.972 1.980 1.974 1.980 1.971 0.006
0.004 0.007 0.005 0.006 0.230 0.234 0.239
15 11.164 0.341 0.253 1.976 1.980 1.969 1.975 1.976 0.006
0.007 0.009 0.008 0.006 0.219 0.233 0.206
16 11.174 0.328 0.238 1.972 1.980 1.974 1.980 1.971 0.006
0.004 0.007 0.005 0.006 0.230 0.234 0.239
17 11.173 0.297 0.300 1.983 1.972 1.966 1.980 1.966 0.005
0.007 0.008 0.006 0.003 0.230 0.236 0.212
18 11.192 0.369 0.228 1.968 1.984 1.974 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.237 0.253
19 11.198 0.382 0.224 1.973 1.979 1.975 1.982 1.970 0.006
0.007 0.008 0.004 0.006 0.239 0.237 0.206
20 11.170 0.307 0.295 1.970 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.209 0.234 0.229
21 11.198 0.381 0.224 1.973 1.979 1.975 1.982 1.970 0.006
0.006 0.008 0.005 0.006 0.240 0.237 0.206
22 11.170 0.306 0.296 1.970 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.208 0.234 0.230
23 11.180 0.343 0.270 1.982 1.971 1.970 1.981 1.965 0.006
0.008 0.008 0.006 0.004 0.229 0.233 0.203
24 11.208 0.384 0.233 1.969 1.984 1.975 1.978 1.969 0.006
0.003 0.008 0.007 0.006 0.191 0.237 0.257
37 11.193 0.371 0.216 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.231 0.228
38 11.179 0.345 0.232 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.225 0.229 0.236
39 11.168 0.320 0.245 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.230
40 11.199 0.383 0.210 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
41 11.168 0.320 0.245 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.230
42 11.199 0.384 0.210 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
43 11.183 0.356 0.225 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.224 0.229 0.238
44 11.193 0.366 0.221 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.236 0.228 0.226
45 11.190 0.360 0.224 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.238
46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.230 0.228
47 11.182 0.354 0.226 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.224 0.229 0.238
48 11.192 0.364 0.222 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.236 0.229 0.226
61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.229
62 11.171 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.169 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 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 0.230 0.232 0.227
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.173 0.337 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 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 0.228 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.201 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 0.201 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 = 16
==============================
outcoor: Atomic coordinates (fractional):
0.46624540 0.42545952 0.38383803 2 1 O
0.48504424 0.91627271 0.37584145 2 2 O
0.96649562 0.18232455 0.38421892 2 3 O
0.98526049 0.66732647 0.37680991 2 4 O
0.66966042 0.18264387 0.38422195 2 5 O
0.65014103 0.66741374 0.37673036 2 6 O
0.81784958 0.39503466 0.38436893 2 7 O
0.81770986 0.91680649 0.37656300 2 8 O
0.16919714 0.42566764 0.38389655 2 9 O
0.15033359 0.91620203 0.37595734 2 10 O
0.31776834 0.16885745 0.37817907 2 11 O
0.31761921 0.64742789 0.38468522 2 12 O
0.63325193 0.34695987 0.36550136 3 13 Zn
0.65156437 0.83610955 0.36580302 3 14 Zn
1.00224777 0.34715444 0.36549396 3 15 Zn
0.98390873 0.83607267 0.36582676 3 16 Zn
0.31763527 0.32048665 0.36204227 3 17 Zn
0.31762518 0.83658461 0.36749198 3 18 Zn
0.47603674 0.07904820 0.36575373 3 19 Zn
0.49468637 0.59540491 0.36193995 3 20 Zn
0.15944174 0.07891563 0.36576994 3 21 Zn
0.14081106 0.59535727 0.36192570 3 22 Zn
0.81761754 0.07178438 0.36202028 3 23 Zn
0.81778861 0.59603430 0.36585900 3 24 Zn
0.64877582 0.33078220 0.32401938 2 25 O
0.65093703 0.82925872 0.32208994 2 26 O
0.98660915 0.33085799 0.32398774 2 27 O
0.98447980 0.82941650 0.32214622 2 28 O
0.31768433 0.33097618 0.32187837 2 29 O
0.31766286 0.82522322 0.32404232 2 30 O
0.48558546 0.08370797 0.32285912 2 31 O
0.48210839 0.57836375 0.32168380 2 32 O
0.14998527 0.08361913 0.32290140 2 33 O
0.15336579 0.57838222 0.32165397 2 34 O
0.81762944 0.08487333 0.32062493 2 35 O
0.81765477 0.57722025 0.32295867 2 36 O
0.81770986 0.41282614 0.30882387 3 37 Zn
0.81772164 0.91094699 0.30901038 3 38 Zn
0.15103920 0.41270591 0.30784366 3 39 Zn
0.15174136 0.91191528 0.30960315 3 40 Zn
0.48436379 0.41275328 0.30786878 3 41 Zn
0.48362809 0.91191121 0.30961682 3 42 Zn
0.64913044 0.16343228 0.30744482 3 43 Zn
0.65239088 0.66414600 0.30829181 3 44 Zn
0.31763662 0.16154574 0.30775133 3 45 Zn
0.31772908 0.66513275 0.30719500 3 46 Zn
0.98633220 0.16343426 0.30761409 3 47 Zn
0.98302116 0.66422004 0.30840310 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
0.31708308 0.50074539 0.39660616 1 133 Al
0.81770891 0.25247631 0.39755909 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 -3.0659 D
Electric field for dipole correction = -0.000000 0.000000 0.000847 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.9863 -118089.0880 -118089.0880 0.0442 -4.1875
Dipole moment in unit cell = 0.0000 -0.0000 -5.8364 D
Electric field for dipole correction = -0.000000 0.000000 0.001613 Ry/Bohr/e
siesta: 2 -118089.1218 -118088.9023 -118088.9023 0.0384 -3.8989
Dipole moment in unit cell = 0.0000 -0.0000 -3.9025 D
Electric field for dipole correction = -0.000000 0.000000 0.001079 Ry/Bohr/e
siesta: 3 -118088.9680 -118089.0448 -118089.0450 0.0235 -4.0978
Dipole moment in unit cell = 0.0000 -0.0000 -3.9019 D
Electric field for dipole correction = -0.000000 0.000000 0.001078 Ry/Bohr/e
siesta: 4 -118088.9678 -118089.0409 -118089.0409 0.0221 -4.0992
Dipole moment in unit cell = 0.0000 -0.0000 -3.6190 D
Electric field for dipole correction = -0.000000 0.000000 0.001000 Ry/Bohr/e
siesta: 5 -118088.9676 -118088.9774 -118088.9774 0.0060 -4.1553
Dipole moment in unit cell = 0.0000 -0.0000 -3.6070 D
Electric field for dipole correction = -0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 6 -118088.9662 -118088.9670 -118088.9670 0.0032 -4.1482
Dipole moment in unit cell = 0.0000 -0.0000 -3.6499 D
Electric field for dipole correction = -0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 7 -118088.9658 -118088.9638 -118088.9638 0.0026 -4.1390
Dipole moment in unit cell = 0.0000 -0.0000 -3.6293 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 8 -118088.9657 -118088.9640 -118088.9640 0.0006 -4.1402
Dipole moment in unit cell = 0.0000 -0.0000 -3.6314 D
Electric field for dipole correction = -0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: 9 -118088.9656 -118088.9639 -118088.9639 0.0005 -4.1396
Dipole moment in unit cell = 0.0000 -0.0000 -3.6291 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 10 -118088.9656 -118088.9641 -118088.9641 0.0005 -4.1402
Dipole moment in unit cell = 0.0000 -0.0000 -3.6294 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: 11 -118088.9656 -118088.9643 -118088.9643 0.0004 -4.1401
Dipole moment in unit cell = 0.0000 -0.0000 -3.6278 D
Electric field for dipole correction = -0.000000 0.000000 0.001003 Ry/Bohr/e
siesta: E_KS(eV) = -118088.9649
siesta: Atomic forces (eV/Ang):
1 -0.546172 0.238093 0.125897
2 0.048755 -0.053058 0.258141
3 0.034171 0.083978 0.018916
4 -0.106756 -0.125452 0.311225
5 -0.160498 0.007313 -0.000690
6 0.145523 -0.117374 0.327660
7 0.001877 1.215222 -0.041978
8 -0.000176 0.230508 0.094564
9 0.396660 0.155508 0.078544
10 -0.047023 -0.051896 0.245473
11 -0.004932 -0.057598 0.210367
12 0.002243 -0.130497 -0.154513
13 -0.387786 -0.024780 -0.335817
14 0.067744 -0.007199 0.052764
15 0.381218 -0.078672 -0.327890
16 -0.076463 -0.003724 0.055152
17 0.019779 -0.417758 -0.121689
18 0.008514 0.092364 0.136216
19 0.033860 0.024088 0.221080
20 -0.002270 0.419590 -0.199927
21 -0.041165 0.046556 0.231898
22 -0.049325 0.465192 -0.224095
23 0.015264 -0.186809 -0.133881
24 -0.021714 -0.008945 0.004334
25 -0.048546 0.092884 0.598488
26 -0.012819 -0.060271 0.037280
27 0.056940 0.105933 0.635023
28 0.014375 -0.063006 0.037552
29 -0.003773 0.012256 -0.005893
30 0.000346 0.022752 0.048973
31 -0.042888 0.032464 0.138170
32 -0.004639 0.037923 0.029706
33 0.038960 0.023801 0.145991
34 0.004101 0.025090 0.061898
35 -0.006457 -0.022837 0.478891
36 -0.000833 -0.000234 0.181014
37 -0.007477 -0.095488 0.133438
38 -0.006826 0.169619 0.076269
39 -0.091251 -0.085145 -0.028944
40 0.036844 0.100815 0.073855
41 0.096601 -0.095914 -0.020041
42 -0.032226 0.102409 0.077080
43 -0.010279 -0.011052 -0.003834
44 0.032874 -0.051527 -0.041469
45 0.017836 -0.066953 -0.047335
46 0.004382 0.087895 0.042163
47 0.008216 -0.016503 -0.049447
48 -0.036456 -0.052105 -0.004826
49 -0.002961 -0.145977 0.360953
50 -0.001607 0.082320 0.012971
51 -0.010455 -0.048596 -0.115871
52 0.082753 0.065060 0.336398
53 0.013223 -0.051756 -0.108452
54 -0.080232 0.058615 0.334596
55 -0.025927 0.201520 0.246234
56 -0.027547 -0.156216 0.379175
57 0.020349 0.196522 0.187609
58 0.023171 -0.166628 0.315471
59 -0.000517 0.120512 0.325789
60 0.001247 -0.100368 0.061058
61 -0.007347 -0.168543 -0.056450
62 -0.005624 0.164495 -0.077551
63 -0.011457 -0.144190 -0.099912
64 0.082595 0.161114 -0.146506
65 0.027351 -0.146136 -0.093714
66 -0.069716 0.159563 -0.136258
67 -0.002860 -0.115003 -0.330648
68 -0.001496 0.108376 -0.170802
69 -0.028120 -0.080134 -0.348957
70 -0.018880 0.032683 -0.066067
71 0.034651 -0.072404 -0.358785
72 0.023114 0.039248 -0.070735
73 0.000663 0.051232 0.032201
74 -0.001019 -0.038503 0.030655
75 0.003367 0.045032 0.035636
76 -0.009112 -0.033553 0.058368
77 0.000452 0.044201 0.030117
78 0.014993 -0.035557 0.048705
79 0.000686 0.014003 0.136294
80 0.000574 -0.018503 0.035177
81 0.005005 0.010115 0.121613
82 0.007126 -0.006331 0.018428
83 -0.002999 0.009402 0.128271
84 -0.006162 -0.008786 0.025941
85 -0.000574 0.005122 0.038623
86 -0.006118 0.067427 0.065539
87 -0.002476 0.006492 0.047013
88 -0.003915 0.065338 0.049668
89 0.000924 0.003303 0.044230
90 0.007045 0.066719 0.071109
91 -0.003315 0.005754 -0.161847
92 -0.006199 -0.040092 -0.120721
93 0.000905 0.010532 -0.161306
94 0.001278 -0.043376 -0.115658
95 0.001480 0.003140 -0.170248
96 0.004395 -0.035317 -0.117865
97 0.000330 0.032168 0.175350
98 0.001131 0.012545 0.167200
99 0.000284 0.032265 0.174082
100 0.001699 0.012846 0.165040
101 -0.000043 0.031129 0.174017
102 -0.001185 0.012246 0.165652
103 0.002037 -0.025887 0.037450
104 0.002078 -0.014132 0.018229
105 -0.002008 -0.025025 0.038582
106 -0.001897 -0.013729 0.016967
107 0.000372 -0.023999 0.039642
108 0.001014 -0.013038 0.020414
109 0.000623 -0.176594 -0.174184
110 0.000941 -0.157463 -0.175098
111 -0.000754 -0.175649 -0.174390
112 -0.001022 -0.156859 -0.174620
113 -0.000949 -0.175034 -0.175030
114 -0.000834 -0.158509 -0.173538
115 -0.001340 0.064092 -0.210143
116 -0.001499 0.072049 -0.201476
117 0.000603 0.063762 -0.209016
118 -0.000319 0.070301 -0.202463
119 0.000433 0.061591 -0.211730
120 -0.000055 0.072035 -0.202305
121 -0.000367 0.068558 -0.340664
122 -0.000389 0.064614 -0.339821
123 0.000009 0.069312 -0.335413
124 0.000239 0.065615 -0.336621
125 0.000253 0.067972 -0.348583
126 0.000369 0.063303 -0.351179
127 -0.000052 -0.029887 -0.204797
128 0.000007 -0.030216 -0.207553
129 0.000037 -0.030799 -0.209796
130 -0.000043 -0.030706 -0.209726
131 0.000031 -0.028765 -0.196495
132 -0.000029 -0.028599 -0.195950
133 0.164030 -0.302732 -0.610124
134 0.109410 -1.303226 -0.544095
----------------------------------------
Tot 0.012195 0.084880 -1.546942
----------------------------------------
Max 1.303226
Res 0.169496 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.303226 constrained
Stress-tensor-Voigt (kbar): -20.87 -19.97 -10.87 -0.06 0.05 -0.06
(Free)E + p*V (eV/cell) -118031.9367
Target enthalpy (eV/cell) -118088.9650
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 0.548 0.032 0.218 0.241 0.226 0.108 0.068 0.104
0.137 0.101 0.079 0.096 0.134
134 2.084 0.540 0.035 0.226 0.241 0.222 0.100 0.066 0.112
0.138 0.092 0.079 0.098 0.134
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.745 1.806 -0.016 1.766 1.717 1.722 -0.097 -0.084 -0.096
0.006 0.005 0.004 0.006 0.007
2 6.803 1.840 -0.032 1.649 1.934 1.689 -0.077 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
3 6.732 1.826 -0.020 1.726 1.696 1.744 -0.092 -0.077 -0.099
0.006 0.004 0.004 0.006 0.008
4 6.792 1.849 -0.033 1.684 1.904 1.654 -0.086 -0.142 -0.069
0.007 0.007 0.005 0.007 0.006
5 6.736 1.826 -0.021 1.728 1.696 1.749 -0.093 -0.077 -0.100
0.006 0.005 0.004 0.006 0.008
6 6.793 1.849 -0.033 1.684 1.905 1.654 -0.086 -0.142 -0.069
0.007 0.007 0.005 0.007 0.006
7 6.773 1.835 -0.032 1.819 1.713 1.704 -0.123 -0.081 -0.092
0.008 0.008 0.004 0.003 0.006
8 6.792 1.851 -0.034 1.648 1.895 1.698 -0.073 -0.142 -0.083
0.006 0.006 0.005 0.007 0.007
9 6.750 1.806 -0.017 1.767 1.717 1.728 -0.098 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
10 6.803 1.841 -0.032 1.650 1.933 1.689 -0.077 -0.149 -0.081
0.006 0.006 0.004 0.006 0.007
11 6.786 1.856 -0.035 1.673 1.894 1.664 -0.073 -0.141 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.741 1.823 -0.019 1.743 1.688 1.742 -0.104 -0.077 -0.087
0.008 0.008 0.004 0.004 0.007
25 6.796 1.857 -0.040 1.788 1.695 1.766 -0.106 -0.093 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.743 1.793 1.748 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.857 -0.040 1.788 1.695 1.766 -0.106 -0.093 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.819 1.858 -0.044 1.743 1.793 1.749 -0.100 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.046 1.797 1.727 1.769 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.802 1.858 -0.041 1.743 1.750 1.767 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.806 1.858 -0.042 1.769 1.749 1.749 -0.105 -0.106 -0.099
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.774 1.729 1.786 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.807 1.858 -0.042 1.769 1.750 1.749 -0.105 -0.106 -0.099
0.006 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.045 1.774 1.729 1.786 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.783 1.744 1.761 -0.109 -0.103 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.806 1.858 -0.042 1.752 1.753 1.762 -0.100 -0.107 -0.104
0.006 0.007 0.006 0.008 0.006
49 6.828 1.854 -0.043 1.778 1.751 1.769 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.829 1.854 -0.043 1.766 1.766 1.768 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.838 1.854 -0.044 1.782 1.755 1.776 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.838 1.854 -0.044 1.782 1.755 1.776 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.764 1.760 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.830 1.855 -0.043 1.768 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.830 1.855 -0.043 1.768 1.758 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.767 1.760 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 -0.041 1.768 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 -0.041 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 11.166 0.348 0.248 1.976 1.980 1.969 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.218 0.232 0.207
14 11.172 0.325 0.240 1.972 1.980 1.974 1.980 1.970 0.006
0.004 0.007 0.005 0.006 0.230 0.234 0.239
15 11.167 0.349 0.248 1.976 1.980 1.969 1.976 1.977 0.006
0.007 0.009 0.008 0.006 0.218 0.232 0.207
16 11.172 0.325 0.239 1.972 1.980 1.974 1.980 1.970 0.006
0.004 0.007 0.005 0.006 0.230 0.234 0.239
17 11.173 0.296 0.300 1.983 1.972 1.966 1.980 1.966 0.005
0.007 0.008 0.006 0.003 0.230 0.237 0.213
18 11.192 0.370 0.227 1.968 1.984 1.974 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.236 0.252
19 11.200 0.384 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.007 0.008 0.004 0.006 0.239 0.237 0.205
20 11.170 0.307 0.294 1.970 1.979 1.967 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.208 0.234 0.229
21 11.200 0.384 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.239 0.237 0.205
22 11.170 0.307 0.295 1.970 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.208 0.234 0.230
23 11.180 0.346 0.267 1.982 1.972 1.970 1.981 1.966 0.006
0.008 0.008 0.006 0.004 0.229 0.231 0.203
24 11.209 0.385 0.232 1.969 1.984 1.975 1.978 1.969 0.006
0.003 0.008 0.007 0.006 0.192 0.237 0.257
37 11.189 0.367 0.218 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.231 0.228
38 11.178 0.343 0.233 1.975 1.981 1.975 1.980 1.975 0.005
0.004 0.006 0.005 0.006 0.225 0.229 0.236
39 11.167 0.319 0.246 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.233 0.230
40 11.198 0.382 0.211 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
41 11.167 0.319 0.245 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.230
42 11.198 0.383 0.211 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
43 11.180 0.352 0.227 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.224 0.229 0.237
44 11.192 0.366 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.005 0.236 0.229 0.226
45 11.189 0.360 0.224 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.238
46 11.177 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.230 0.228
47 11.179 0.349 0.228 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.224 0.229 0.237
48 11.191 0.364 0.222 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.236 0.229 0.226
61 11.163 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.229
62 11.171 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.169 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.169 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.167 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.169 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 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 0.230 0.232 0.227
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.173 0.337 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 0.227
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 0.228 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.201 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 0.201 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 4. Mean atomic displacement = 0.0312
* Maximum dynamic memory allocated = 323 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.46507296 0.42546875 0.38392097 2 1 O
0.48523048 0.91578353 0.37632760 2 2 O
0.97032467 0.18167090 0.38413388 2 3 O
0.98443263 0.66621287 0.37734725 2 4 O
0.66528629 0.18166467 0.38414856 2 5 O
0.65114684 0.66635346 0.37730196 2 6 O
0.81778453 0.40134711 0.38458951 2 7 O
0.81767355 0.91924020 0.37674269 2 8 O
0.17013666 0.42552950 0.38395243 2 9 O
0.15018541 0.91576025 0.37642734 2 10 O
0.31775812 0.16808863 0.37862403 2 11 O
0.31764835 0.64779458 0.38443130 2 12 O
0.63093934 0.34666032 0.36528703 3 13 Zn
0.65220774 0.83594315 0.36586807 3 14 Zn
1.00452589 0.34631669 0.36529860 3 15 Zn
0.98321206 0.83590310 0.36589605 3 16 Zn
0.31767304 0.31784291 0.36179304 3 17 Zn
0.31768820 0.83703141 0.36774107 3 18 Zn
0.47661985 0.07945579 0.36616183 3 19 Zn
0.49484842 0.59858913 0.36162871 3 20 Zn
0.15876851 0.07944456 0.36619769 3 21 Zn
0.14037862 0.59874154 0.36160979 3 22 Zn
0.81777191 0.07012684 0.36202512 3 23 Zn
0.81772472 0.59545923 0.36595526 3 24 Zn
0.64816202 0.33141790 0.32499832 2 25 O
0.65074690 0.82882878 0.32213266 2 26 O
0.98725071 0.33157986 0.32501469 2 27 O
0.98468105 0.82899431 0.32218688 2 28 O
0.31768758 0.33101274 0.32188521 2 29 O
0.31767219 0.82537311 0.32414187 2 30 O
0.48510300 0.08393683 0.32313121 2 31 O
0.48205553 0.57860745 0.32172711 2 32 O
0.15046048 0.08379452 0.32318409 2 33 O
0.15339961 0.57858214 0.32172514 2 34 O
0.81755581 0.08452895 0.32131281 2 35 O
0.81763255 0.57728376 0.32327365 2 36 O
0.81768249 0.41206247 0.30894720 3 37 Zn
0.81768364 0.91201817 0.30907612 3 38 Zn
0.15038418 0.41202400 0.30768539 3 39 Zn
0.15196124 0.91260860 0.30969332 3 40 Zn
0.48503535 0.41201202 0.30772781 3 41 Zn
0.48343130 0.91262528 0.30971399 3 42 Zn
0.64870273 0.16358561 0.30722375 3 43 Zn
0.65268014 0.66386329 0.30820624 3 44 Zn
0.31776248 0.16124256 0.30758471 3 45 Zn
0.31774166 0.66571447 0.30723624 3 46 Zn
0.98675768 0.16354882 0.30735811 3 47 Zn
0.98278203 0.66390137 0.30837831 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
0.31753906 0.49983847 0.39567924 1 133 Al
0.81814666 0.24862186 0.39625353 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 -7.1861 D
Electric field for dipole correction = -0.000000 0.000000 0.001986 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3648 -118088.7447 -118088.7447 0.1763 -3.9986
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: 2 -118096.3634 -118088.4623 -118088.4624 0.8892 -3.7178
Dipole moment in unit cell = 0.0000 -0.0000 -6.3899 D
Electric field for dipole correction = -0.000000 0.000000 0.001766 Ry/Bohr/e
siesta: 3 -118089.2631 -118088.7874 -118088.8331 0.1548 -4.0377
Dipole moment in unit cell = 0.0000 -0.0000 -4.4610 D
Electric field for dipole correction = -0.000000 0.000000 0.001233 Ry/Bohr/e
siesta: 4 -118089.1869 -118088.8533 -118088.8533 0.1023 -4.1619
Dipole moment in unit cell = 0.0000 -0.0000 -4.2675 D
Electric field for dipole correction = -0.000000 0.000000 0.001180 Ry/Bohr/e
siesta: 5 -118089.1886 -118088.8672 -118088.8672 0.0926 -4.1699
Dipole moment in unit cell = 0.0000 -0.0000 -4.4382 D
Electric field for dipole correction = -0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 6 -118089.1790 -118089.0200 -118089.0200 0.0229 -4.0453
Dipole moment in unit cell = 0.0000 -0.0000 -4.3872 D
Electric field for dipole correction = -0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 7 -118089.1767 -118089.0248 -118089.0248 0.0214 -4.0560
Dipole moment in unit cell = 0.0000 -0.0000 -4.6057 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 8 -118089.1652 -118089.1101 -118089.1101 0.0063 -4.0858
Dipole moment in unit cell = 0.0000 -0.0000 -4.5856 D
Electric field for dipole correction = -0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 9 -118089.1648 -118089.1140 -118089.1141 0.0052 -4.0903
Dipole moment in unit cell = 0.0000 -0.0000 -4.6287 D
Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 10 -118089.1627 -118089.1344 -118089.1344 0.0028 -4.0897
Dipole moment in unit cell = 0.0000 -0.0000 -4.6203 D
Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 11 -118089.1628 -118089.1366 -118089.1366 0.0025 -4.0888
Dipole moment in unit cell = 0.0000 -0.0000 -4.6081 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 12 -118089.1628 -118089.1474 -118089.1474 0.0014 -4.0901
Dipole moment in unit cell = 0.0000 -0.0000 -4.6149 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 13 -118089.1627 -118089.1540 -118089.1540 0.0005 -4.0886
Dipole moment in unit cell = 0.0000 -0.0000 -4.6099 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 14 -118089.1627 -118089.1551 -118089.1551 0.0004 -4.0889
Dipole moment in unit cell = 0.0000 -0.0000 -4.6042 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: E_KS(eV) = -118089.1606
siesta: Atomic forces (eV/Ang):
1 -0.119680 0.025088 -0.160306
2 0.138607 0.032919 0.099180
3 -0.158900 0.060178 -0.065280
4 -0.004529 0.132573 0.289635
5 0.242764 0.111319 -0.054065
6 -0.052622 0.109731 0.278128
7 0.004342 -0.689013 0.065267
8 0.007027 -0.456191 0.284369
9 0.105375 0.004840 -0.169579
10 -0.138694 0.033404 0.085513
11 -0.005832 -0.068235 0.176675
12 0.003034 -0.143332 -0.212124
13 -0.165160 0.254492 0.372526
14 -0.010760 -0.099976 0.162929
15 0.190676 0.342202 0.337551
16 0.015719 -0.093544 0.169033
17 0.001599 0.041928 0.080434
18 -0.007763 0.038374 0.096857
19 0.055809 -0.201013 0.206733
20 0.036464 0.065425 0.112099
21 -0.042119 -0.218093 0.217567
22 0.021871 0.030411 0.103197
23 -0.020858 0.285678 -0.293591
24 0.004877 -0.149318 0.105144
25 0.063632 -0.100675 -0.164066
26 0.031648 0.031956 0.003497
27 -0.061818 -0.105455 -0.160729
28 -0.036202 0.033380 0.005021
29 -0.003410 -0.002051 -0.203743
30 0.000727 0.079685 0.016640
31 0.070729 0.088718 0.055145
32 0.000114 -0.072801 -0.206790
33 -0.071697 0.094850 0.056007
34 0.015733 -0.078901 -0.197928
35 0.009919 0.244023 0.007420
36 -0.004149 -0.098591 -0.053398
37 0.004364 0.097678 0.298653
38 0.004014 -0.117742 0.110465
39 -0.004648 0.099816 0.204578
40 0.001677 -0.051630 0.107191
41 0.003927 0.104758 0.182060
42 0.006827 -0.049758 0.105430
43 0.061879 -0.046176 0.375328
44 0.026012 -0.050984 0.009077
45 -0.011497 -0.006373 0.107614
46 -0.003523 0.055103 0.053961
47 -0.057717 -0.039178 0.353172
48 -0.038287 -0.055415 0.042458
49 -0.002149 -0.194622 0.455094
50 -0.001856 0.126594 0.033411
51 -0.032420 -0.076502 -0.176520
52 0.074018 0.094930 0.337765
53 0.034506 -0.078719 -0.162313
54 -0.071082 0.087179 0.338265
55 -0.005844 0.222900 0.234340
56 -0.019707 -0.166935 0.325144
57 0.000119 0.219427 0.165073
58 0.014617 -0.178766 0.275665
59 -0.001221 0.130741 0.259184
60 0.001581 -0.108689 0.033513
61 -0.009978 -0.214344 -0.091973
62 -0.002136 0.197012 -0.069360
63 -0.037755 -0.188473 -0.116063
64 0.072211 0.193803 -0.130228
65 0.056301 -0.191535 -0.110040
66 -0.062687 0.195688 -0.119125
67 -0.001608 -0.112818 -0.336974
68 -0.001598 0.098113 -0.149449
69 -0.026638 -0.048725 -0.386583
70 -0.007738 0.021452 -0.043642
71 0.031807 -0.043405 -0.394496
72 0.011966 0.031942 -0.050542
73 0.000967 0.062476 0.049309
74 -0.001415 -0.048612 0.027643
75 0.008408 0.055470 0.042873
76 -0.007448 -0.042665 0.052957
77 -0.004882 0.055013 0.038010
78 0.013791 -0.045202 0.042708
79 0.000474 0.011904 0.144849
80 0.000667 -0.013990 0.022798
81 0.003281 0.003174 0.136098
82 0.004410 -0.001846 0.010833
83 -0.001049 0.002797 0.141865
84 -0.003500 -0.004846 0.019097
85 0.002661 0.003392 0.027290
86 -0.004736 0.069398 0.069862
87 -0.002263 0.005306 0.043064
88 -0.004088 0.068592 0.055737
89 -0.002525 0.001775 0.033452
90 0.005826 0.068521 0.074605
91 -0.000909 0.014418 -0.165536
92 -0.004406 -0.048795 -0.117901
93 0.000638 0.019007 -0.166138
94 0.001493 -0.054525 -0.115789
95 -0.000658 0.011469 -0.173735
96 0.002371 -0.043658 -0.115039
97 0.000291 0.032882 0.177962
98 0.001164 0.011405 0.164625
99 -0.000456 0.033156 0.177939
100 0.001320 0.011953 0.163266
101 0.000711 0.031955 0.177752
102 -0.000835 0.011385 0.163952
103 0.002052 -0.028342 0.039679
104 0.002048 -0.011402 0.018292
105 -0.001535 -0.027456 0.039961
106 -0.001430 -0.011383 0.015858
107 -0.000182 -0.026490 0.041016
108 0.000566 -0.010604 0.019326
109 0.000180 -0.178832 -0.175597
110 0.000579 -0.155516 -0.174343
111 -0.000271 -0.177900 -0.175856
112 -0.000689 -0.154902 -0.173822
113 -0.000981 -0.176934 -0.177185
114 -0.000814 -0.156372 -0.172972
115 -0.001012 0.064907 -0.211531
116 -0.001056 0.071402 -0.201135
117 0.000275 0.064551 -0.210351
118 -0.000759 0.069672 -0.202178
119 0.000436 0.062199 -0.212529
120 -0.000051 0.071392 -0.201552
121 -0.000230 0.068556 -0.339808
122 -0.000287 0.064745 -0.339838
123 0.000029 0.069298 -0.334472
124 0.000244 0.065841 -0.336525
125 0.000119 0.067976 -0.347721
126 0.000266 0.063435 -0.351203
127 -0.000037 -0.030046 -0.205224
128 0.000014 -0.030197 -0.208113
129 0.000038 -0.030929 -0.210226
130 -0.000045 -0.030652 -0.210274
131 0.000014 -0.028924 -0.196922
132 -0.000035 -0.028580 -0.196508
133 0.017849 0.063054 -0.286278
134 -0.112378 0.391607 -0.510373
----------------------------------------
Tot 0.034432 -0.235187 -1.468891
----------------------------------------
Max 0.689013
Res 0.138175 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.689013 constrained
Stress-tensor-Voigt (kbar): -20.11 -18.71 -11.89 0.02 -0.31 0.03
(Free)E + p*V (eV/cell) -118033.2262
Target enthalpy (eV/cell) -118089.1606
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 2.073 0.515 0.034 0.215 0.241 0.222 0.110 0.070 0.104
0.138 0.104 0.077 0.104 0.140
134 2.151 0.568 0.032 0.224 0.249 0.214 0.117 0.068 0.115
0.144 0.098 0.077 0.105 0.140
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.803 -0.015 1.764 1.719 1.732 -0.097 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.799 1.841 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.730 1.824 -0.018 1.724 1.708 1.725 -0.091 -0.078 -0.095
0.007 0.004 0.004 0.006 0.008
4 6.789 1.852 -0.033 1.690 1.890 1.653 -0.087 -0.140 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.726 1.823 -0.018 1.724 1.708 1.722 -0.090 -0.077 -0.094
0.007 0.004 0.004 0.006 0.008
6 6.789 1.852 -0.033 1.689 1.891 1.653 -0.087 -0.140 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.717 1.827 -0.019 1.732 1.717 1.694 -0.096 -0.080 -0.086
0.007 0.007 0.004 0.003 0.006
8 6.795 1.851 -0.034 1.646 1.891 1.705 -0.069 -0.141 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.752 1.803 -0.015 1.764 1.719 1.733 -0.097 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
10 6.798 1.842 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.785 1.857 -0.035 1.676 1.885 1.665 -0.073 -0.139 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.745 1.823 -0.019 1.742 1.698 1.741 -0.104 -0.079 -0.088
0.008 0.008 0.004 0.004 0.007
25 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104
0.006 0.007 0.006 0.007 0.006
26 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.113 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104
0.006 0.007 0.006 0.007 0.006
28 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.113 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.046 1.799 1.726 1.768 -0.112 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.741 1.751 1.766 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.803 1.858 -0.042 1.767 1.747 1.748 -0.104 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.775 1.729 1.785 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.803 1.858 -0.042 1.767 1.747 1.748 -0.104 -0.105 -0.099
0.006 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.045 1.776 1.729 1.785 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.821 1.860 -0.045 1.782 1.740 1.765 -0.109 -0.101 -0.104
0.007 0.008 0.006 0.007 0.007
36 6.804 1.858 -0.042 1.751 1.753 1.760 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.825 1.854 -0.043 1.777 1.748 1.768 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.828 1.854 -0.043 1.765 1.765 1.769 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.839 1.854 -0.044 1.784 1.754 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.831 1.856 -0.044 1.770 1.756 1.776 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.831 1.855 -0.044 1.770 1.755 1.776 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.768 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.771 1.762 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.773 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.044 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.769 1.745 1.771 -0.105 -0.101 -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 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 1.737 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 1.737 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 11.160 0.335 0.255 1.976 1.980 1.968 1.975 1.976 0.005
0.008 0.009 0.008 0.006 0.218 0.230 0.211
14 11.179 0.332 0.237 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.231 0.233 0.239
15 11.159 0.333 0.256 1.976 1.980 1.967 1.975 1.976 0.005
0.008 0.009 0.008 0.006 0.217 0.230 0.211
16 11.180 0.333 0.237 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.231 0.233 0.239
17 11.171 0.291 0.306 1.983 1.972 1.966 1.980 1.966 0.005
0.008 0.008 0.006 0.003 0.230 0.235 0.214
18 11.193 0.369 0.229 1.968 1.984 1.974 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.236 0.254
19 11.198 0.380 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.005 0.006 0.240 0.236 0.207
20 11.170 0.306 0.296 1.971 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.008 0.005 0.207 0.232 0.231
21 11.198 0.380 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.005 0.006 0.240 0.236 0.207
22 11.169 0.305 0.297 1.971 1.978 1.967 1.973 1.977 0.004
0.006 0.008 0.008 0.005 0.207 0.232 0.231
23 11.169 0.322 0.286 1.982 1.970 1.968 1.981 1.964 0.006
0.008 0.008 0.006 0.004 0.228 0.233 0.203
24 11.200 0.370 0.237 1.969 1.983 1.975 1.977 1.969 0.006
0.004 0.008 0.007 0.006 0.197 0.236 0.256
37 11.198 0.381 0.211 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.230 0.227
38 11.183 0.350 0.229 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.225 0.229 0.237
39 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.230
40 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.235
41 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.230
42 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.235
43 11.191 0.367 0.220 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.239
44 11.194 0.367 0.221 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.237 0.228 0.227
45 11.192 0.361 0.224 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.229 0.239
46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.230 0.228
47 11.190 0.365 0.221 1.977 1.980 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.239
48 11.193 0.365 0.222 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.237 0.229 0.227
61 11.163 0.320 0.242 1.977 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.228
62 11.172 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.235
63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.229
64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.227 0.230 0.234
65 11.170 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.229
66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.168 0.332 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 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 0.230 0.233 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 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
87 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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 0.231
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 0.228 0.229 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 0.228 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.236
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 0.236
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 0.236
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 1.097 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 325 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.46520270 0.42546773 0.38391179 2 1 O
0.48520987 0.91583767 0.37627380 2 2 O
0.96990096 0.18174323 0.38414329 2 3 O
0.98452424 0.66633610 0.37728779 2 4 O
0.66577033 0.18177302 0.38415668 2 5 O
0.65103554 0.66647079 0.37723871 2 6 O
0.81779173 0.40064858 0.38456510 2 7 O
0.81767757 0.91897089 0.37672281 2 8 O
0.17003269 0.42554479 0.38394624 2 9 O
0.15020181 0.91580914 0.37637533 2 10 O
0.31775925 0.16817371 0.37857479 2 11 O
0.31764513 0.64775401 0.38445940 2 12 O
0.63119525 0.34669347 0.36531074 3 13 Zn
0.65213655 0.83596156 0.36586087 3 14 Zn
1.00427379 0.34640939 0.36532022 3 15 Zn
0.98328916 0.83592186 0.36588838 3 16 Zn
0.31766886 0.31813547 0.36182062 3 17 Zn
0.31768123 0.83698197 0.36771351 3 18 Zn
0.47655532 0.07941069 0.36611667 3 19 Zn
0.49483048 0.59823677 0.36166315 3 20 Zn
0.15884301 0.07938603 0.36615036 3 21 Zn
0.14042647 0.59836704 0.36164475 3 22 Zn
0.81775482 0.07031027 0.36202458 3 23 Zn
0.81773179 0.59552286 0.36594461 3 24 Zn
0.64822994 0.33134756 0.32488999 2 25 O
0.65076794 0.82887636 0.32212793 2 26 O
0.98717971 0.33149998 0.32490105 2 27 O
0.98465878 0.82904103 0.32218238 2 28 O
0.31768722 0.33100869 0.32188446 2 29 O
0.31767116 0.82535652 0.32413085 2 30 O
0.48515639 0.08391150 0.32310110 2 31 O
0.48206138 0.57858049 0.32172232 2 32 O
0.15040789 0.08377511 0.32315281 2 33 O
0.15339587 0.57856002 0.32171727 2 34 O
0.81756396 0.08456706 0.32123669 2 35 O
0.81763501 0.57727674 0.32323880 2 36 O
0.81768552 0.41214698 0.30893355 3 37 Zn
0.81768784 0.91189963 0.30906884 3 38 Zn
0.15045667 0.41209946 0.30770290 3 39 Zn
0.15193691 0.91253188 0.30968334 3 40 Zn
0.48496103 0.41209405 0.30774341 3 41 Zn
0.48345308 0.91254626 0.30970324 3 42 Zn
0.64875006 0.16356864 0.30724822 3 43 Zn
0.65264813 0.66389458 0.30821570 3 44 Zn
0.31774855 0.16127611 0.30760315 3 45 Zn
0.31774026 0.66565010 0.30723167 3 46 Zn
0.98671060 0.16353614 0.30738644 3 47 Zn
0.98280849 0.66393663 0.30838105 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
0.31748860 0.49993883 0.39578181 1 133 Al
0.81809822 0.24904839 0.39639800 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 -4.1788 D
Electric field for dipole correction = -0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.1717 -118089.1929 -118089.1929 0.0186 -4.1134
Dipole moment in unit cell = 0.0000 -0.0000 -5.6558 D
Electric field for dipole correction = -0.000000 0.000000 0.001563 Ry/Bohr/e
siesta: 2 -118089.1920 -118089.1487 -118089.1487 0.0183 -3.9918
Dipole moment in unit cell = 0.0000 -0.0000 -4.5271 D
Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e
siesta: 3 -118089.1668 -118089.1847 -118089.1847 0.0131 -4.0827
Dipole moment in unit cell = 0.0000 -0.0000 -4.5312 D
Electric field for dipole correction = -0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 4 -118089.1667 -118089.1835 -118089.1835 0.0123 -4.0836
Dipole moment in unit cell = 0.0000 -0.0000 -4.5030 D
Electric field for dipole correction = -0.000000 0.000000 0.001245 Ry/Bohr/e
siesta: 5 -118089.1668 -118089.1726 -118089.1726 0.0045 -4.0987
Dipole moment in unit cell = 0.0000 -0.0000 -4.4966 D
Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 6 -118089.1667 -118089.1675 -118089.1675 0.0008 -4.0940
Dipole moment in unit cell = 0.0000 -0.0000 -4.4947 D
Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e
siesta: 7 -118089.1668 -118089.1673 -118089.1673 0.0007 -4.0929
Dipole moment in unit cell = 0.0000 -0.0000 -4.4918 D
Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e
siesta: 8 -118089.1667 -118089.1666 -118089.1666 0.0003 -4.0927
Dipole moment in unit cell = 0.0000 -0.0000 -4.4918 D
Electric field for dipole correction = -0.000000 0.000000 0.001242 Ry/Bohr/e
siesta: E_KS(eV) = -118089.1666
siesta: Atomic forces (eV/Ang):
1 -0.169954 0.051613 -0.127850
2 0.129429 0.023688 0.116642
3 -0.138035 0.057915 -0.056232
4 -0.018680 0.105260 0.292799
5 0.201578 0.094307 -0.048514
6 -0.028003 0.085132 0.283882
7 0.003269 -0.489171 0.065022
8 0.006327 -0.370422 0.259271
9 0.138601 0.023284 -0.141501
10 -0.129004 0.024701 0.102774
11 -0.005434 -0.066883 0.179654
12 0.002995 -0.143181 -0.204077
13 -0.197002 0.222733 0.281454
14 -0.002413 -0.089519 0.149220
15 0.214606 0.295391 0.261541
16 0.007583 -0.082973 0.155538
17 0.003865 0.001446 0.052874
18 -0.006877 0.044063 0.100483
19 0.055385 -0.176530 0.196896
20 0.031096 0.099471 0.074521
21 -0.041250 -0.190783 0.205719
22 0.013363 0.068998 0.063209
23 -0.017102 0.214937 -0.273036
24 0.002298 -0.132622 0.093531
25 0.051703 -0.080809 -0.080903
26 0.026586 0.021678 0.007178
27 -0.050035 -0.085301 -0.074365
28 -0.030169 0.022488 0.008728
29 -0.003464 -0.000744 -0.180938
30 0.000618 0.073177 0.020359
31 0.058380 0.082626 0.065514
32 -0.000463 -0.061261 -0.180367
33 -0.059631 0.087292 0.067123
34 0.014238 -0.068007 -0.168989
35 0.008711 0.215769 0.065488
36 -0.003980 -0.088778 -0.027320
37 0.001293 0.079087 0.278323
38 0.005361 -0.083248 0.107612
39 -0.016478 0.077696 0.177471
40 0.006492 -0.036074 0.104881
41 0.017058 0.086653 0.155925
42 0.001892 -0.033029 0.100526
43 0.054111 -0.041961 0.331635
44 0.024546 -0.052298 0.000396
45 -0.008669 -0.016298 0.088934
46 -0.002660 0.059477 0.055981
47 -0.053977 -0.036429 0.307767
48 -0.037156 -0.053832 0.036010
49 -0.002232 -0.189297 0.445036
50 -0.001837 0.121802 0.030875
51 -0.030064 -0.073479 -0.169826
52 0.074984 0.091645 0.337492
53 0.032258 -0.075797 -0.156429
54 -0.072096 0.084045 0.337741
55 -0.008052 0.220710 0.235893
56 -0.020578 -0.165890 0.331033
57 0.002339 0.217097 0.168026
58 0.015565 -0.177572 0.279948
59 -0.001136 0.129675 0.266517
60 0.001519 -0.107883 0.036414
61 -0.009686 -0.209358 -0.088178
62 -0.002514 0.193462 -0.070353
63 -0.034811 -0.183613 -0.114332
64 0.073385 0.190224 -0.132100
65 0.053051 -0.186542 -0.108274
66 -0.063489 0.191740 -0.121102
67 -0.001748 -0.113139 -0.336403
68 -0.001588 0.099324 -0.151883
69 -0.026800 -0.052258 -0.382743
70 -0.009020 0.022778 -0.046130
71 0.032118 -0.046667 -0.390867
72 0.013249 0.032838 -0.052796
73 0.000934 0.061182 0.047331
74 -0.001371 -0.047495 0.027937
75 0.007842 0.054264 0.041983
76 -0.007675 -0.041649 0.053547
77 -0.004278 0.053767 0.037051
78 0.013963 -0.044107 0.043368
79 0.000499 0.012235 0.143863
80 0.000645 -0.014555 0.024091
81 0.003510 0.004026 0.134453
82 0.004753 -0.002380 0.011609
83 -0.001320 0.003604 0.140316
84 -0.003815 -0.005334 0.019776
85 0.002298 0.003583 0.028482
86 -0.004893 0.069208 0.069308
87 -0.002283 0.005431 0.043442
88 -0.004070 0.068267 0.054990
89 -0.002136 0.001940 0.034585
90 0.005971 0.068352 0.074143
91 -0.001177 0.013454 -0.165176
92 -0.004610 -0.047837 -0.118227
93 0.000670 0.018064 -0.165660
94 0.001467 -0.053301 -0.115791
95 -0.000418 0.010546 -0.173398
96 0.002596 -0.042736 -0.115367
97 0.000291 0.032796 0.177714
98 0.001163 0.011504 0.164984
99 -0.000367 0.033051 0.177541
100 0.001383 0.012037 0.163520
101 0.000612 0.031862 0.177359
102 -0.000883 0.011469 0.164202
103 0.002061 -0.028040 0.039498
104 0.002061 -0.011691 0.018358
105 -0.001595 -0.027167 0.039905
106 -0.001478 -0.011641 0.016055
107 -0.000104 -0.026195 0.040950
108 0.000616 -0.010883 0.019513
109 0.000231 -0.178583 -0.175374
110 0.000624 -0.155733 -0.174378
111 -0.000321 -0.177646 -0.175628
112 -0.000729 -0.155114 -0.173866
113 -0.000979 -0.176721 -0.176877
114 -0.000817 -0.156600 -0.172982
115 -0.001053 0.064808 -0.211312
116 -0.001106 0.071472 -0.201122
117 0.000314 0.064453 -0.210143
118 -0.000710 0.069741 -0.202157
119 0.000437 0.062124 -0.212379
120 -0.000050 0.071463 -0.201585
121 -0.000256 0.068481 -0.340287
122 -0.000299 0.064654 -0.340212
123 0.000028 0.069231 -0.334962
124 0.000240 0.065735 -0.336901
125 0.000127 0.067897 -0.348201
126 0.000289 0.063346 -0.351577
127 -0.000039 -0.029960 -0.204691
128 0.000013 -0.030131 -0.207564
129 0.000038 -0.030847 -0.209693
130 -0.000045 -0.030589 -0.209727
131 0.000016 -0.028838 -0.196389
132 -0.000035 -0.028514 -0.195960
133 0.036794 0.018956 -0.324555
134 -0.086898 0.225848 -0.529055
----------------------------------------
Tot 0.030443 -0.212857 -1.542971
----------------------------------------
Max 0.529055
Res 0.129790 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.529055 constrained
Stress-tensor-Voigt (kbar): -20.20 -18.85 -11.76 0.01 -0.28 0.02
(Free)E + p*V (eV/cell) -118033.1314
Target enthalpy (eV/cell) -118089.1666
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 2.075 0.518 0.034 0.215 0.241 0.223 0.110 0.070 0.104
0.138 0.103 0.077 0.103 0.140
134 2.143 0.565 0.033 0.224 0.248 0.215 0.115 0.067 0.115
0.143 0.098 0.077 0.104 0.139
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.803 -0.015 1.765 1.719 1.731 -0.097 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.799 1.841 -0.031 1.651 1.927 1.687 -0.077 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.730 1.824 -0.019 1.724 1.707 1.728 -0.091 -0.078 -0.095
0.007 0.004 0.004 0.006 0.008
4 6.789 1.851 -0.033 1.689 1.892 1.653 -0.087 -0.140 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.728 1.824 -0.018 1.724 1.707 1.725 -0.091 -0.077 -0.094
0.007 0.004 0.004 0.006 0.008
6 6.789 1.851 -0.033 1.689 1.893 1.653 -0.087 -0.140 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.723 1.828 -0.020 1.742 1.716 1.695 -0.099 -0.080 -0.086
0.008 0.007 0.004 0.003 0.006
8 6.795 1.851 -0.034 1.646 1.892 1.704 -0.070 -0.141 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.752 1.803 -0.015 1.765 1.719 1.732 -0.097 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
10 6.799 1.841 -0.031 1.651 1.926 1.687 -0.077 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.786 1.857 -0.035 1.676 1.886 1.665 -0.073 -0.139 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.744 1.823 -0.019 1.742 1.696 1.741 -0.104 -0.078 -0.088
0.008 0.008 0.004 0.004 0.007
25 6.800 1.857 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.103
0.006 0.007 0.006 0.007 0.006
26 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.800 1.856 -0.041 1.794 1.694 1.767 -0.108 -0.091 -0.104
0.006 0.007 0.006 0.007 0.006
28 6.816 1.858 -0.043 1.741 1.790 1.749 -0.099 -0.114 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.046 1.799 1.726 1.768 -0.112 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.741 1.751 1.766 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.803 1.858 -0.042 1.767 1.748 1.748 -0.105 -0.105 -0.099
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.775 1.729 1.785 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.803 1.858 -0.042 1.767 1.748 1.748 -0.105 -0.105 -0.099
0.006 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.045 1.776 1.729 1.785 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.821 1.860 -0.045 1.782 1.740 1.765 -0.109 -0.102 -0.104
0.007 0.008 0.006 0.007 0.007
36 6.804 1.858 -0.042 1.751 1.753 1.760 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.826 1.854 -0.043 1.778 1.749 1.768 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.828 1.854 -0.043 1.765 1.765 1.769 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.763 1.761 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.783 1.754 1.776 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.762 1.761 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.831 1.856 -0.044 1.770 1.756 1.776 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.765 1.765 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.831 1.855 -0.044 1.770 1.755 1.776 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.764 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.768 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.771 1.762 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.773 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.044 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.769 1.745 1.771 -0.105 -0.101 -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 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 1.737 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 1.737 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 11.160 0.336 0.254 1.976 1.980 1.968 1.976 1.976 0.005
0.008 0.009 0.008 0.006 0.218 0.230 0.210
14 11.178 0.331 0.237 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.231 0.233 0.239
15 11.160 0.335 0.255 1.976 1.980 1.968 1.976 1.976 0.005
0.008 0.009 0.008 0.006 0.217 0.231 0.210
16 11.179 0.332 0.237 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.231 0.233 0.239
17 11.171 0.291 0.305 1.983 1.972 1.966 1.980 1.966 0.005
0.008 0.008 0.006 0.003 0.230 0.236 0.214
18 11.193 0.369 0.228 1.968 1.984 1.974 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.236 0.254
19 11.198 0.381 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.236 0.207
20 11.169 0.306 0.296 1.971 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.008 0.005 0.207 0.233 0.231
21 11.198 0.381 0.224 1.973 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.236 0.207
22 11.169 0.305 0.297 1.971 1.978 1.967 1.974 1.977 0.004
0.006 0.008 0.008 0.005 0.207 0.232 0.231
23 11.170 0.324 0.284 1.982 1.970 1.968 1.981 1.964 0.006
0.008 0.008 0.006 0.004 0.228 0.233 0.203
24 11.201 0.372 0.237 1.969 1.983 1.975 1.977 1.969 0.006
0.004 0.008 0.007 0.006 0.196 0.236 0.256
37 11.197 0.380 0.212 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.230 0.227
38 11.183 0.349 0.230 1.975 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.225 0.229 0.237
39 11.169 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.230
40 11.202 0.387 0.208 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.235
41 11.170 0.324 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.230
42 11.202 0.388 0.208 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.235
43 11.190 0.365 0.221 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.238
44 11.194 0.367 0.221 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.237 0.228 0.227
45 11.192 0.361 0.224 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.229 0.239
46 11.178 0.337 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.230 0.228
47 11.189 0.364 0.222 1.976 1.980 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.193 0.365 0.222 1.977 1.979 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.237 0.229 0.227
61 11.163 0.320 0.242 1.977 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.228
62 11.172 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.235
63 11.169 0.324 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.229
64 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.170 0.325 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.229
66 11.166 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.168 0.332 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
69 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 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 0.230 0.233 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 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
87 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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 0.231
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 0.228 0.229 0.227
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 0.227 0.229 0.228
93 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 0.228 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
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 0.227 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 0.236
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 0.236
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 0.201 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 1.097 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0278
* Maximum dynamic memory allocated = 326 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.46316187 0.42585075 0.38373594 2 1 O
0.48640094 0.91575990 0.37672294 2 2 O
0.97070042 0.18183181 0.38400351 2 3 O
0.98394072 0.66653533 0.37806424 2 4 O
0.66522854 0.18196104 0.38403607 2 5 O
0.65131541 0.66654990 0.37801753 2 6 O
0.81778597 0.40030712 0.38478955 2 7 O
0.81771245 0.91750657 0.37725818 2 8 O
0.17168848 0.42564445 0.38373317 2 9 O
0.14903389 0.91576316 0.37679248 2 10 O
0.31770802 0.16728843 0.37911044 2 11 O
0.31768545 0.64689303 0.38398020 2 12 O
0.62833961 0.34817202 0.36568154 3 13 Zn
0.65244674 0.83521993 0.36614928 3 14 Zn
1.00726071 0.34814390 0.36566674 3 15 Zn
0.98299533 0.83522659 0.36618976 3 16 Zn
0.31772098 0.31678751 0.36178290 3 17 Zn
0.31765542 0.83753453 0.36801321 3 18 Zn
0.47732371 0.07832629 0.36666283 3 19 Zn
0.49517692 0.60060214 0.36163055 3 20 Zn
0.15814794 0.07825952 0.36672170 3 21 Zn
0.14031734 0.60061186 0.36159042 3 22 Zn
0.81768941 0.07103384 0.36156052 3 23 Zn
0.81771840 0.59425532 0.36615389 3 24 Zn
0.64835209 0.33108195 0.32525480 2 25 O
0.65089523 0.82881431 0.32216215 2 26 O
0.98708594 0.33124573 0.32530170 2 27 O
0.98450687 0.82898890 0.32221818 2 28 O
0.31765957 0.33102203 0.32157879 2 29 O
0.31768119 0.82596988 0.32421680 2 30 O
0.48540255 0.08463471 0.32335287 2 31 O
0.48203030 0.57825672 0.32143637 2 32 O
0.15014743 0.08450503 0.32341277 2 33 O
0.15353374 0.57816430 0.32146508 2 34 O
0.81759984 0.08597154 0.32170208 2 35 O
0.81758991 0.57665869 0.32335397 2 36 O
0.81768240 0.41233419 0.30947252 3 37 Zn
0.81771368 0.91183994 0.30928650 3 38 Zn
0.14998061 0.41231850 0.30792483 3 39 Zn
0.15210484 0.91262376 0.30990889 3 40 Zn
0.48545049 0.41234824 0.30793741 3 41 Zn
0.48336797 0.91267113 0.30992495 3 42 Zn
0.64898822 0.16333989 0.30770130 3 43 Zn
0.65300451 0.66336599 0.30817241 3 44 Zn
0.31773986 0.16100085 0.30766950 3 45 Zn
0.31772421 0.66638495 0.30734852 3 46 Zn
0.98647243 0.16332802 0.30778080 3 47 Zn
0.98237115 0.66337832 0.30842985 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
0.31803432 0.49961171 0.39475090 1 133 Al
0.81758774 0.24872297 0.39482307 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 -6.6831 D
Electric field for dipole correction = -0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3574 -118089.2194 -118089.2194 0.0576 -4.0834
Dipole moment in unit cell = -0.0000 0.0000 1.9807 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000547 Ry/Bohr/e
siesta: 2 -118090.8107 -118088.9798 -118088.9798 0.7358 -4.0529
Dipole moment in unit cell = 0.0000 -0.0000 -6.1639 D
Electric field for dipole correction = -0.000000 0.000000 0.001704 Ry/Bohr/e
siesta: 3 -118089.3172 -118089.2286 -118089.2680 0.0509 -4.1042
Dipole moment in unit cell = 0.0000 -0.0000 -4.7489 D
Electric field for dipole correction = -0.000000 0.000000 0.001313 Ry/Bohr/e
siesta: 4 -118089.2749 -118089.2361 -118089.2361 0.0312 -4.1721
Dipole moment in unit cell = 0.0000 -0.0000 -4.6338 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 5 -118089.2710 -118089.2376 -118089.2376 0.0256 -4.1648
Dipole moment in unit cell = 0.0000 -0.0000 -4.5795 D
Electric field for dipole correction = -0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 6 -118089.2698 -118089.2414 -118089.2414 0.0187 -4.0837
Dipole moment in unit cell = 0.0000 -0.0000 -4.6049 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 7 -118089.2653 -118089.2459 -118089.2459 0.0125 -4.1037
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: 8 -118089.2641 -118089.2545 -118089.2545 0.0021 -4.1170
Dipole moment in unit cell = 0.0000 -0.0000 -4.6692 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 9 -118089.2632 -118089.2579 -118089.2579 0.0013 -4.1231
Dipole moment in unit cell = 0.0000 -0.0000 -4.6703 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 10 -118089.2632 -118089.2584 -118089.2584 0.0012 -4.1234
Dipole moment in unit cell = 0.0000 -0.0000 -4.6643 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 11 -118089.2633 -118089.2609 -118089.2609 0.0005 -4.1222
Dipole moment in unit cell = 0.0000 -0.0000 -4.6674 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 12 -118089.2632 -118089.2610 -118089.2610 0.0005 -4.1221
Dipole moment in unit cell = 0.0000 -0.0000 -4.6678 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 13 -118089.2633 -118089.2621 -118089.2621 0.0002 -4.1219
Dipole moment in unit cell = 0.0000 -0.0000 -4.6680 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: E_KS(eV) = -118089.2622
siesta: Atomic forces (eV/Ang):
1 0.443631 -0.205765 -0.280997
2 -0.079874 -0.198326 0.077803
3 -0.031304 0.006909 -0.186163
4 0.087259 -0.099598 0.127038
5 -0.099533 -0.053649 -0.220039
6 -0.034527 -0.089998 0.159898
7 -0.015117 -0.200599 -0.167839
8 -0.008362 0.324878 0.009559
9 -0.204206 -0.085252 -0.218128
10 0.082471 -0.216123 0.084771
11 0.019431 0.018278 0.065525
12 0.001977 0.162402 -0.224728
13 0.057139 0.030897 0.064783
14 0.038335 -0.059743 0.085793
15 -0.082076 0.012892 0.100182
16 -0.033633 -0.057828 0.093741
17 -0.019912 -0.232306 -0.162376
18 0.004602 0.099089 0.031374
19 -0.003596 0.200293 0.253999
20 0.170474 0.126973 -0.128508
21 -0.011846 0.219176 0.265727
22 -0.203254 0.124870 -0.039657
23 0.011785 -0.666970 0.411947
24 -0.011953 -0.033902 0.139631
25 0.010275 -0.021024 -0.021312
26 -0.001204 -0.037920 0.078319
27 -0.021750 -0.028307 -0.057686
28 0.006976 -0.032738 0.081903
29 0.010521 -0.030449 0.110068
30 0.004444 0.040470 0.142341
31 -0.002947 -0.031225 0.144230
32 0.036373 0.110524 0.129568
33 0.000550 -0.025737 0.132150
34 -0.029328 0.112767 0.109695
35 0.004337 0.015815 -0.350830
36 -0.010103 0.080814 0.108338
37 0.008676 -0.139358 -0.090931
38 -0.001196 -0.006985 -0.061823
39 -0.003292 -0.063936 -0.017805
40 -0.071979 0.049898 -0.020781
41 -0.011028 -0.065714 -0.013134
42 0.061590 0.039190 -0.022376
43 -0.023758 0.093941 -0.051939
44 -0.003734 0.054704 -0.062665
45 -0.018146 0.009542 0.022771
46 -0.006023 0.107848 -0.114313
47 0.032977 0.097950 -0.006264
48 -0.001909 0.058026 -0.036303
49 -0.002882 -0.177646 0.638583
50 -0.002602 0.125907 0.159443
51 -0.040560 -0.073716 -0.063444
52 0.075671 0.083486 0.430467
53 0.043263 -0.073948 -0.064129
54 -0.071966 0.074609 0.430674
55 -0.001707 0.196931 0.425607
56 -0.008588 -0.159009 0.356078
57 -0.004041 0.194093 0.345018
58 0.002084 -0.172461 0.329280
59 -0.001100 0.106514 0.301880
60 0.002637 -0.090777 0.099699
61 -0.012627 -0.183083 -0.089330
62 0.002586 0.158212 -0.081607
63 -0.023222 -0.168414 -0.103437
64 0.060764 0.166167 -0.128390
65 0.044714 -0.174037 -0.098370
66 -0.056204 0.168930 -0.114175
67 -0.003079 -0.104546 -0.308446
68 -0.002478 0.102320 -0.154942
69 -0.032408 -0.050311 -0.358125
70 -0.000422 0.029282 -0.043990
71 0.039148 -0.049271 -0.365637
72 0.005760 0.044491 -0.053620
73 0.001273 0.054973 0.042835
74 -0.002149 -0.040400 0.029231
75 0.007143 0.050345 0.038252
76 -0.006419 -0.035765 0.055908
77 -0.003936 0.050325 0.033939
78 0.013473 -0.038537 0.044118
79 0.000710 0.012172 0.138606
80 0.000888 -0.015233 0.025227
81 0.003984 0.004243 0.124668
82 0.003309 -0.004207 0.017711
83 -0.001989 0.004504 0.130131
84 -0.002627 -0.007959 0.027207
85 0.001901 0.006592 0.032330
86 -0.004484 0.066413 0.066927
87 -0.002130 0.007020 0.045392
88 -0.004587 0.067269 0.054294
89 -0.001894 0.004976 0.039191
90 0.006077 0.065379 0.070439
91 -0.002448 0.009515 -0.161737
92 -0.003214 -0.044270 -0.118744
93 0.000589 0.013027 -0.161465
94 0.001889 -0.048458 -0.117734
95 0.000929 0.006006 -0.170268
96 0.000788 -0.038771 -0.116057
97 0.000301 0.032113 0.176341
98 0.001254 0.012048 0.165425
99 -0.000305 0.032095 0.175781
100 0.001298 0.012936 0.164300
101 0.000577 0.030890 0.175589
102 -0.000890 0.012392 0.165188
103 0.002043 -0.026723 0.038045
104 0.001974 -0.012990 0.019272
105 -0.001741 -0.025965 0.038810
106 -0.001204 -0.012739 0.016688
107 0.000061 -0.025076 0.039794
108 0.000444 -0.011950 0.020084
109 0.000366 -0.177378 -0.174753
110 0.000457 -0.156849 -0.174644
111 -0.000453 -0.176466 -0.175051
112 -0.000634 -0.156246 -0.174013
113 -0.000984 -0.175357 -0.176213
114 -0.000741 -0.157932 -0.173226
115 -0.001146 0.064704 -0.210547
116 -0.001014 0.071452 -0.201499
117 0.000436 0.064322 -0.209353
118 -0.000783 0.069767 -0.202638
119 0.000399 0.062062 -0.211859
120 -0.000075 0.071402 -0.201694
121 -0.000275 0.068445 -0.340516
122 -0.000274 0.064745 -0.340093
123 0.000018 0.069144 -0.335243
124 0.000237 0.065836 -0.336749
125 0.000157 0.067837 -0.348451
126 0.000272 0.063434 -0.351454
127 -0.000043 -0.029911 -0.204672
128 0.000017 -0.030154 -0.207493
129 0.000039 -0.030801 -0.209682
130 -0.000048 -0.030613 -0.209646
131 0.000020 -0.028793 -0.196371
132 -0.000035 -0.028538 -0.195888
133 -0.195212 0.241581 0.288875
134 0.131449 0.210498 0.201120
----------------------------------------
Tot 0.004011 -0.269202 -1.742389
----------------------------------------
Max 0.666970
Res 0.133368 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.666970 constrained
Stress-tensor-Voigt (kbar): -20.89 -19.26 -11.07 0.01 -0.40 -0.01
(Free)E + p*V (eV/cell) -118032.7753
Target enthalpy (eV/cell) -118089.2622
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 2.034 0.477 0.037 0.209 0.238 0.216 0.110 0.074 0.103
0.138 0.106 0.075 0.108 0.143
134 2.136 0.527 0.035 0.216 0.253 0.204 0.121 0.073 0.120
0.151 0.106 0.073 0.113 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.804 -0.019 1.769 1.727 1.747 -0.099 -0.085 -0.103
0.006 0.005 0.004 0.006 0.007
2 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.732 1.822 -0.018 1.722 1.719 1.721 -0.091 -0.078 -0.094
0.007 0.004 0.004 0.006 0.008
4 6.782 1.855 -0.033 1.689 1.879 1.652 -0.086 -0.138 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.736 1.823 -0.018 1.723 1.719 1.725 -0.091 -0.078 -0.095
0.007 0.005 0.004 0.006 0.008
6 6.783 1.855 -0.033 1.689 1.880 1.653 -0.086 -0.138 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.729 1.825 -0.019 1.745 1.728 1.690 -0.101 -0.081 -0.086
0.008 0.007 0.004 0.003 0.006
8 6.785 1.854 -0.034 1.646 1.883 1.699 -0.072 -0.140 -0.082
0.006 0.006 0.005 0.007 0.007
9 6.765 1.803 -0.018 1.768 1.727 1.741 -0.098 -0.085 -0.101
0.006 0.005 0.004 0.006 0.007
10 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.781 1.858 -0.035 1.674 1.881 1.666 -0.073 -0.138 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.759 1.825 -0.022 1.755 1.707 1.739 -0.109 -0.080 -0.089
0.008 0.008 0.004 0.004 0.007
25 6.799 1.856 -0.040 1.793 1.694 1.766 -0.108 -0.092 -0.103
0.006 0.007 0.006 0.007 0.006
26 6.813 1.858 -0.043 1.739 1.791 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.799 1.856 -0.040 1.793 1.695 1.766 -0.108 -0.092 -0.103
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.799 1.726 1.767 -0.112 -0.098 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.802 1.858 -0.041 1.741 1.753 1.766 -0.099 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
32 6.822 1.859 -0.045 1.773 1.731 1.785 -0.106 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.046 1.774 1.731 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.830 1.861 -0.047 1.791 1.738 1.769 -0.112 -0.100 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.806 1.858 -0.042 1.752 1.754 1.762 -0.100 -0.107 -0.104
0.006 0.007 0.006 0.008 0.006
49 6.821 1.854 -0.042 1.774 1.747 1.766 -0.106 -0.102 -0.105
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.764 1.763 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.762 1.759 1.765 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.827 1.855 -0.043 1.768 1.755 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.766 1.764 1.763 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.827 1.855 -0.043 1.769 1.754 1.774 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.768 1.760 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.771 1.762 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.771 -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 -0.041 1.768 1.746 1.771 -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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 1.737 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 11.159 0.332 0.257 1.975 1.980 1.969 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.231 0.211
14 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.232 0.233 0.240
15 11.158 0.331 0.258 1.975 1.980 1.968 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.231 0.211
16 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.232 0.233 0.240
17 11.174 0.292 0.307 1.983 1.971 1.966 1.980 1.966 0.005
0.008 0.008 0.006 0.002 0.229 0.236 0.212
18 11.197 0.375 0.227 1.969 1.984 1.975 1.980 1.972 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.198 0.380 0.224 1.974 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.235 0.207
20 11.175 0.309 0.298 1.971 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.232
21 11.197 0.379 0.224 1.974 1.979 1.976 1.982 1.969 0.006
0.006 0.008 0.004 0.006 0.239 0.236 0.208
22 11.176 0.309 0.298 1.971 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.206 0.233 0.232
23 11.170 0.323 0.288 1.982 1.970 1.966 1.981 1.966 0.006
0.008 0.008 0.007 0.004 0.230 0.230 0.202
24 11.205 0.375 0.234 1.970 1.982 1.975 1.977 1.971 0.006
0.004 0.008 0.007 0.006 0.197 0.235 0.258
37 11.199 0.382 0.211 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.228
38 11.186 0.355 0.227 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.223 0.230 0.237
39 11.168 0.322 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.233 0.229
40 11.205 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.234
41 11.168 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.229
42 11.205 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
43 11.188 0.365 0.221 1.976 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
44 11.194 0.367 0.220 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.236 0.230 0.226
45 11.191 0.361 0.224 1.977 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.229 0.238
46 11.176 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.231 0.227
47 11.188 0.363 0.222 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
48 11.194 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.006 0.236 0.230 0.226
61 11.165 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.229
62 11.172 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.228 0.231 0.234
63 11.170 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.165 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.170 0.326 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.166 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
69 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 0.230 0.233 0.228
70 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
94 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
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 0.228 0.229 0.227
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 0.227 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 0.201 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 0.201 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 1.097 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 328 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.46341709 0.42580285 0.38375794 2 1 O
0.48625199 0.91576963 0.37666677 2 2 O
0.97060044 0.18182074 0.38402099 2 3 O
0.98401369 0.66651042 0.37796714 2 4 O
0.66529630 0.18193752 0.38405116 2 5 O
0.65128041 0.66654001 0.37792013 2 6 O
0.81778669 0.40034982 0.38476148 2 7 O
0.81770809 0.91768969 0.37719123 2 8 O
0.17148141 0.42563199 0.38375981 2 9 O
0.14917994 0.91576891 0.37674031 2 10 O
0.31771443 0.16739914 0.37904345 2 11 O
0.31768041 0.64700070 0.38404013 2 12 O
0.62869673 0.34798712 0.36563517 3 13 Zn
0.65240795 0.83531268 0.36611321 3 14 Zn
1.00688717 0.34792699 0.36562341 3 15 Zn
0.98303207 0.83531354 0.36615207 3 16 Zn
0.31771446 0.31695608 0.36178761 3 17 Zn
0.31765864 0.83746543 0.36797573 3 18 Zn
0.47722761 0.07846190 0.36659453 3 19 Zn
0.49513360 0.60030633 0.36163463 3 20 Zn
0.15823487 0.07840040 0.36665025 3 21 Zn
0.14033099 0.60033113 0.36159722 3 22 Zn
0.81769759 0.07094335 0.36161855 3 23 Zn
0.81772008 0.59441383 0.36612772 3 24 Zn
0.64833681 0.33111517 0.32520918 2 25 O
0.65087931 0.82882207 0.32215787 2 26 O
0.98709767 0.33127752 0.32525160 2 27 O
0.98452586 0.82899542 0.32221371 2 28 O
0.31766303 0.33102036 0.32161702 2 29 O
0.31767994 0.82589318 0.32420605 2 30 O
0.48537176 0.08454426 0.32332138 2 31 O
0.48203418 0.57829721 0.32147213 2 32 O
0.15018000 0.08441374 0.32338026 2 33 O
0.15351650 0.57821379 0.32149662 2 34 O
0.81759535 0.08579590 0.32164388 2 35 O
0.81759555 0.57673598 0.32333957 2 36 O
0.81768279 0.41231078 0.30940512 3 37 Zn
0.81771045 0.91184741 0.30925928 3 38 Zn
0.15004015 0.41229110 0.30789707 3 39 Zn
0.15208384 0.91261227 0.30988068 3 40 Zn
0.48538928 0.41231645 0.30791315 3 41 Zn
0.48337861 0.91265551 0.30989722 3 42 Zn
0.64895844 0.16336850 0.30764464 3 43 Zn
0.65295994 0.66343209 0.30817782 3 44 Zn
0.31774095 0.16103527 0.30766120 3 45 Zn
0.31772622 0.66629305 0.30733391 3 46 Zn
0.98650221 0.16335405 0.30773148 3 47 Zn
0.98242584 0.66344814 0.30842375 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
0.31796608 0.49965262 0.39487982 1 133 Al
0.81765158 0.24876367 0.39502003 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 -4.3538 D
Electric field for dipole correction = -0.000000 0.000000 0.001203 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.2695 -118089.2600 -118089.2600 0.0350 -4.1298
Dipole moment in unit cell = 0.0000 -0.0000 -5.6208 D
Electric field for dipole correction = -0.000000 0.000000 0.001554 Ry/Bohr/e
siesta: 2 -118089.2784 -118089.2525 -118089.2525 0.0149 -4.0446
Dipole moment in unit cell = 0.0000 -0.0000 -4.8150 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 3 -118089.2651 -118089.2593 -118089.2593 0.0219 -4.0974
Dipole moment in unit cell = 0.0000 -0.0000 -4.7647 D
Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 4 -118089.2651 -118089.2612 -118089.2612 0.0144 -4.1094
Dipole moment in unit cell = 0.0000 -0.0000 -4.6752 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 5 -118089.2657 -118089.2636 -118089.2636 0.0031 -4.1281
Dipole moment in unit cell = 0.0000 -0.0000 -4.6351 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 6 -118089.2657 -118089.2648 -118089.2648 0.0005 -4.1197
Dipole moment in unit cell = 0.0000 -0.0000 -4.6419 D
Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: E_KS(eV) = -118089.2648
siesta: Atomic forces (eV/Ang):
1 0.361109 -0.170888 -0.261950
2 -0.053218 -0.170287 0.079008
3 -0.044825 0.013936 -0.170858
4 0.075795 -0.076296 0.153744
5 -0.060854 -0.034624 -0.200320
6 -0.033496 -0.069424 0.182671
7 -0.012427 -0.237915 -0.141704
8 -0.006389 0.249667 0.034796
9 -0.156680 -0.069364 -0.209688
10 0.055785 -0.185448 0.084158
11 0.016479 0.008137 0.074792
12 0.002308 0.123367 -0.219975
13 0.038322 0.049234 0.100427
14 0.034213 -0.058510 0.086565
15 -0.057760 0.044949 0.126140
16 -0.027310 -0.055577 0.096596
17 -0.017173 -0.190848 -0.133692
18 0.006267 0.093983 0.036003
19 0.000061 0.152700 0.237219
20 0.149531 0.103776 -0.105710
21 -0.011612 0.163947 0.257670
22 -0.175129 0.099665 -0.029660
23 0.008100 -0.569268 0.305803
24 -0.010359 -0.035597 0.131772
25 0.016014 -0.028729 -0.025579
26 0.001976 -0.031024 0.070685
27 -0.025484 -0.036269 -0.056771
28 0.002517 -0.026405 0.074239
29 0.008610 -0.027104 0.076647
30 0.003944 0.044412 0.128213
31 0.004776 -0.016866 0.136207
32 0.032525 0.088641 0.094853
33 -0.007210 -0.011157 0.125662
34 -0.024509 0.089695 0.078120
35 0.004513 0.038991 -0.291914
36 -0.009023 0.059643 0.092294
37 0.007496 -0.106462 -0.040054
38 -0.000618 -0.015532 -0.038003
39 -0.005929 -0.045149 0.002242
40 -0.065088 0.040048 -0.010474
41 -0.004062 -0.048844 0.005284
42 0.055571 0.030086 -0.008982
43 -0.013294 0.074946 -0.011639
44 -0.001323 0.039887 -0.055538
45 -0.015325 0.007719 0.029906
46 -0.002508 0.104133 -0.096791
47 0.020564 0.079304 0.024336
48 -0.005601 0.046417 -0.026166
49 -0.002806 -0.179144 0.616835
50 -0.002550 0.125747 0.144299
51 -0.039612 -0.073810 -0.075873
52 0.075616 0.084640 0.419693
53 0.042260 -0.074289 -0.074934
54 -0.072020 0.075892 0.419914
55 -0.002429 0.199985 0.404290
56 -0.009955 -0.160064 0.353146
57 -0.003327 0.197018 0.325105
58 0.003664 -0.173336 0.323421
59 -0.001145 0.109277 0.297750
60 0.002503 -0.092892 0.092160
61 -0.012253 -0.186458 -0.089913
62 0.001961 0.162733 -0.080589
63 -0.024594 -0.170351 -0.105043
64 0.062311 0.169243 -0.128992
65 0.045711 -0.175659 -0.099901
66 -0.057088 0.171853 -0.115202
67 -0.002907 -0.105668 -0.312160
68 -0.002376 0.101861 -0.154846
69 -0.031700 -0.050501 -0.361763
70 -0.001465 0.028438 -0.044439
71 0.038268 -0.048872 -0.369362
72 0.006666 0.043003 -0.053689
73 0.001232 0.055847 0.043465
74 -0.002047 -0.041393 0.029127
75 0.007188 0.050930 0.038780
76 -0.006617 -0.036586 0.055679
77 -0.003938 0.050855 0.034411
78 0.013579 -0.039327 0.044066
79 0.000692 0.012179 0.139319
80 0.000877 -0.015132 0.025075
81 0.003980 0.004219 0.125935
82 0.003516 -0.003971 0.016980
83 -0.001960 0.004381 0.131467
84 -0.002797 -0.007630 0.026330
85 0.001933 0.006188 0.031678
86 -0.004542 0.066790 0.067071
87 -0.002150 0.006805 0.044938
88 -0.004527 0.067448 0.054197
89 -0.001908 0.004570 0.038451
90 0.006074 0.065775 0.070737
91 -0.002298 0.009992 -0.162254
92 -0.003385 -0.044710 -0.118716
93 0.000599 0.013628 -0.162039
94 0.001838 -0.049059 -0.117515
95 0.000773 0.006556 -0.170747
96 0.001003 -0.039254 -0.116001
97 0.000289 0.032228 0.176655
98 0.001256 0.011934 0.165501
99 -0.000290 0.032241 0.176141
100 0.001315 0.012798 0.164348
101 0.000582 0.031035 0.175943
102 -0.000896 0.012255 0.165195
103 0.002038 -0.026875 0.038384
104 0.001977 -0.012838 0.019288
105 -0.001716 -0.026110 0.039112
106 -0.001249 -0.012598 0.016745
107 0.000057 -0.025193 0.040097
108 0.000471 -0.011817 0.020144
109 0.000350 -0.177620 -0.174922
110 0.000476 -0.156794 -0.174715
111 -0.000440 -0.176703 -0.175210
112 -0.000652 -0.156192 -0.174096
113 -0.000987 -0.175608 -0.176371
114 -0.000748 -0.157848 -0.173277
115 -0.001137 0.064802 -0.210696
116 -0.001028 0.071538 -0.201478
117 0.000425 0.064422 -0.209510
118 -0.000768 0.069852 -0.202601
119 0.000409 0.062155 -0.211987
120 -0.000074 0.071494 -0.201706
121 -0.000278 0.068361 -0.340991
122 -0.000270 0.064639 -0.340622
123 0.000017 0.069073 -0.335715
124 0.000227 0.065752 -0.337294
125 0.000153 0.067756 -0.348924
126 0.000268 0.063339 -0.351993
127 -0.000043 -0.029834 -0.204056
128 0.000018 -0.030069 -0.206883
129 0.000039 -0.030725 -0.209067
130 -0.000048 -0.030528 -0.209037
131 0.000020 -0.028716 -0.195755
132 -0.000035 -0.028452 -0.195277
133 -0.162216 0.205646 0.209519
134 0.102134 0.211637 0.112594
----------------------------------------
Tot 0.018764 -0.284118 -1.751592
----------------------------------------
Max 0.616835
Res 0.125712 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.569268 constrained
Stress-tensor-Voigt (kbar): -20.79 -19.21 -11.16 0.01 -0.38 -0.01
(Free)E + p*V (eV/cell) -118032.8462
Target enthalpy (eV/cell) -118089.2648
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 2.040 0.482 0.037 0.210 0.238 0.217 0.110 0.073 0.103
0.138 0.106 0.075 0.107 0.143
134 2.137 0.531 0.035 0.217 0.252 0.206 0.120 0.072 0.119
0.150 0.105 0.074 0.111 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.804 -0.018 1.769 1.726 1.745 -0.098 -0.085 -0.103
0.006 0.005 0.004 0.006 0.007
2 6.799 1.842 -0.031 1.651 1.925 1.688 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.732 1.822 -0.018 1.722 1.718 1.722 -0.091 -0.078 -0.094
0.007 0.004 0.004 0.006 0.008
4 6.783 1.855 -0.033 1.689 1.881 1.652 -0.086 -0.138 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.735 1.823 -0.018 1.723 1.718 1.725 -0.091 -0.078 -0.095
0.007 0.005 0.004 0.006 0.008
6 6.784 1.854 -0.033 1.689 1.882 1.653 -0.086 -0.138 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.729 1.825 -0.019 1.745 1.727 1.691 -0.101 -0.081 -0.086
0.008 0.007 0.004 0.003 0.006
8 6.787 1.854 -0.034 1.646 1.884 1.700 -0.072 -0.140 -0.083
0.006 0.006 0.005 0.007 0.007
9 6.763 1.803 -0.017 1.767 1.726 1.740 -0.098 -0.085 -0.101
0.006 0.005 0.004 0.006 0.007
10 6.799 1.842 -0.031 1.651 1.924 1.688 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.782 1.858 -0.035 1.674 1.881 1.666 -0.073 -0.139 -0.083
0.006 0.007 0.005 0.007 0.006
12 6.757 1.825 -0.022 1.754 1.705 1.740 -0.108 -0.080 -0.089
0.008 0.008 0.004 0.004 0.007
25 6.799 1.856 -0.040 1.793 1.694 1.767 -0.108 -0.092 -0.103
0.006 0.007 0.006 0.007 0.006
26 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.799 1.856 -0.040 1.793 1.695 1.767 -0.108 -0.092 -0.103
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.739 1.791 1.747 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.799 1.726 1.767 -0.112 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.802 1.858 -0.041 1.741 1.753 1.766 -0.099 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.802 1.858 -0.041 1.767 1.748 1.746 -0.104 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.773 1.731 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.802 1.858 -0.041 1.767 1.748 1.745 -0.104 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.823 1.859 -0.046 1.774 1.731 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.829 1.861 -0.047 1.790 1.738 1.769 -0.112 -0.100 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.806 1.858 -0.042 1.752 1.754 1.762 -0.100 -0.107 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.822 1.854 -0.042 1.775 1.748 1.766 -0.106 -0.102 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.827 1.854 -0.042 1.764 1.764 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
51 6.837 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.838 1.854 -0.044 1.782 1.754 1.775 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.762 1.760 1.765 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.827 1.855 -0.043 1.768 1.755 1.774 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.766 1.764 1.763 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.827 1.855 -0.043 1.769 1.754 1.774 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.763 1.762 -0.105 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.768 1.760 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.771 1.762 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.773 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.771 -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 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.041 1.768 1.746 1.771 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
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 1.737 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 1.737 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 1.737 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 11.159 0.333 0.257 1.975 1.980 1.968 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.231 0.211
14 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.232 0.233 0.240
15 11.158 0.331 0.257 1.975 1.980 1.968 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.231 0.211
16 11.182 0.332 0.238 1.973 1.980 1.975 1.980 1.972 0.006
0.004 0.007 0.005 0.006 0.232 0.233 0.240
17 11.173 0.292 0.307 1.983 1.971 1.966 1.980 1.966 0.005
0.008 0.008 0.006 0.002 0.229 0.236 0.212
18 11.197 0.374 0.227 1.969 1.984 1.975 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.198 0.380 0.224 1.974 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.240 0.235 0.207
20 11.174 0.308 0.298 1.971 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.232
21 11.197 0.379 0.224 1.974 1.979 1.976 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.239 0.236 0.208
22 11.175 0.309 0.298 1.971 1.978 1.968 1.973 1.977 0.004
0.006 0.008 0.008 0.005 0.206 0.233 0.232
23 11.170 0.323 0.287 1.982 1.970 1.966 1.981 1.966 0.006
0.008 0.008 0.007 0.004 0.229 0.231 0.202
24 11.205 0.375 0.234 1.970 1.982 1.975 1.977 1.971 0.006
0.004 0.008 0.007 0.006 0.197 0.235 0.257
37 11.199 0.382 0.211 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.228
38 11.185 0.354 0.227 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.223 0.230 0.237
39 11.168 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.233 0.229
40 11.204 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
41 11.169 0.323 0.243 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.233 0.229
42 11.204 0.392 0.206 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.234
43 11.188 0.365 0.221 1.976 1.980 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
44 11.194 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.236 0.229 0.226
45 11.191 0.361 0.224 1.977 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.229 0.238
46 11.176 0.336 0.237 1.977 1.978 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.230 0.227
47 11.188 0.363 0.222 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
48 11.194 0.366 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.006 0.236 0.230 0.226
61 11.164 0.321 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.229
62 11.172 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.234
63 11.170 0.325 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.165 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
65 11.170 0.326 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.166 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.234
67 11.168 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
69 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 0.230 0.233 0.228
70 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.175 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.228 0.229 0.227
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
94 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
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 0.228 0.229 0.227
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 0.227 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 0.201 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 1.097 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0243
* Maximum dynamic memory allocated = 329 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.46475081 0.42496429 0.38325687 2 1 O
0.48662876 0.91463816 0.37707298 2 2 O
0.97078658 0.18196628 0.38367801 2 3 O
0.98419372 0.66615421 0.37869477 2 4 O
0.66450118 0.18183872 0.38367690 2 5 O
0.65121502 0.66615007 0.37869212 2 6 O
0.81769186 0.39861907 0.38469623 2 7 O
0.81768370 0.91833222 0.37758751 2 8 O
0.17139879 0.42525568 0.38331215 2 9 O
0.14883690 0.91456163 0.37713354 2 10 O
0.31780227 0.16688072 0.37949912 2 11 O
0.31772330 0.64722969 0.38340586 2 12 O
0.62713880 0.34925191 0.36602263 3 13 Zn
0.65285858 0.83446354 0.36642710 3 14 Zn
1.00838710 0.34932940 0.36603331 3 15 Zn
0.98264260 0.83451287 0.36648917 3 16 Zn
0.31762210 0.31487608 0.36156538 3 17 Zn
0.31768797 0.83841809 0.36822204 3 18 Zn
0.47772287 0.07873329 0.36729745 3 19 Zn
0.49645317 0.60248856 0.36145713 3 20 Zn
0.15770212 0.07871610 0.36739966 3 21 Zn
0.13897653 0.60240962 0.36151832 3 22 Zn
0.81771487 0.06779421 0.36177246 3 23 Zn
0.81763550 0.59337152 0.36645759 3 24 Zn
0.64853289 0.33076169 0.32540623 2 25 O
0.65097577 0.82858510 0.32228455 2 26 O
0.98685042 0.33088347 0.32542555 2 27 O
0.98444649 0.82879417 0.32234668 2 28 O
0.31770836 0.33085683 0.32153366 2 29 O
0.31771532 0.82657019 0.32445122 2 30 O
0.48556530 0.08490287 0.32368517 2 31 O
0.48225266 0.57865162 0.32142843 2 32 O
0.14995940 0.08481293 0.32373371 2 33 O
0.15342557 0.57852857 0.32144988 2 34 O
0.81765156 0.08694794 0.32151138 2 35 O
0.81750034 0.57671675 0.32355039 2 36 O
0.81773574 0.41175527 0.30969289 3 37 Zn
0.81772256 0.91171033 0.30934319 3 38 Zn
0.14969010 0.41214545 0.30804330 3 39 Zn
0.15171471 0.91292576 0.31001042 3 40 Zn
0.48567469 0.41216995 0.30804590 3 41 Zn
0.48373129 0.91292698 0.31002670 3 42 Zn
0.64901432 0.16369713 0.30791917 3 43 Zn
0.65317974 0.66334501 0.30806772 3 44 Zn
0.31762297 0.16090703 0.30774820 3 45 Zn
0.31769749 0.66742756 0.30726585 3 46 Zn
0.98649963 0.16372364 0.30802146 3 47 Zn
0.98210314 0.66338337 0.30841643 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
0.31712800 0.50074791 0.39452615 1 133 Al
0.81807178 0.24989810 0.39417253 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 -5.0239 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3548 -118089.2266 -118089.2266 0.0488 -4.1297
Dipole moment in unit cell = 0.0000 -0.0000 -2.8810 D
Electric field for dipole correction = -0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 2 -118089.4648 -118089.2974 -118089.2974 0.0279 -4.2424
Dipole moment in unit cell = 0.0000 -0.0000 -3.9503 D
Electric field for dipole correction = -0.000000 0.000000 0.001092 Ry/Bohr/e
siesta: 3 -118089.3514 -118089.2816 -118089.2816 0.0156 -4.1983
Dipole moment in unit cell = 0.0000 -0.0000 -4.0934 D
Electric field for dipole correction = -0.000000 0.000000 0.001131 Ry/Bohr/e
siesta: 4 -118089.3464 -118089.2933 -118089.2933 0.0112 -4.1778
Dipole moment in unit cell = 0.0000 -0.0000 -4.6766 D
Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 5 -118089.3373 -118089.3116 -118089.3116 0.0064 -4.1120
Dipole moment in unit cell = 0.0000 -0.0000 -4.5512 D
Electric field for dipole correction = -0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 6 -118089.3347 -118089.3196 -118089.3196 0.0033 -4.1406
Dipole moment in unit cell = 0.0000 -0.0000 -4.5611 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 7 -118089.3341 -118089.3235 -118089.3235 0.0026 -4.1491
Dipole moment in unit cell = 0.0000 -0.0000 -4.5589 D
Electric field for dipole correction = -0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: 8 -118089.3337 -118089.3274 -118089.3274 0.0008 -4.1483
Dipole moment in unit cell = 0.0000 -0.0000 -4.5633 D
Electric field for dipole correction = -0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 9 -118089.3337 -118089.3275 -118089.3275 0.0007 -4.1470
Dipole moment in unit cell = 0.0000 -0.0000 -4.5532 D
Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 10 -118089.3338 -118089.3308 -118089.3308 0.0004 -4.1462
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: E_KS(eV) = -118089.3310
siesta: Atomic forces (eV/Ang):
1 -0.449992 0.249510 0.016838
2 -0.006133 -0.015171 0.088968
3 0.021408 -0.044452 -0.138944
4 -0.126210 -0.116436 0.090375
5 0.115992 0.010954 -0.112342
6 0.112982 -0.100493 0.095034
7 0.021542 0.494847 -0.251911
8 0.004892 -0.296544 0.241726
9 0.104300 0.075201 -0.065584
10 0.007061 -0.002017 0.105739
11 -0.015020 0.057085 0.177428
12 -0.003172 0.170019 -0.147912
13 0.165007 -0.193164 -0.325454
14 -0.004901 -0.066643 0.124789
15 -0.139576 -0.160154 -0.329153
16 -0.010835 -0.053983 0.144514
17 0.038744 -0.232125 0.009404
18 0.013164 -0.066736 -0.047470
19 0.133563 -0.044941 0.231650
20 -0.004474 0.236424 -0.096714
21 -0.119257 -0.045403 0.211036
22 0.001890 0.259054 -0.175635
23 -0.017474 0.353790 -0.146501
24 0.002126 -0.010488 0.192930
25 -0.030793 0.079816 0.035482
26 0.019631 -0.034881 0.134191
27 0.042383 0.081003 0.060119
28 -0.013036 -0.023514 0.145744
29 -0.007079 -0.006553 0.084619
30 -0.003296 0.028795 0.074323
31 -0.043493 -0.061045 0.143107
32 0.000351 0.095525 0.077906
33 0.037502 -0.062113 0.155667
34 -0.012411 0.099949 0.118834
35 0.002825 -0.210638 -0.017246
36 -0.004503 0.059697 0.144993
37 -0.014164 -0.012809 -0.205239
38 -0.003687 0.086125 -0.118989
39 0.004220 -0.007794 -0.039190
40 0.000920 0.049342 -0.006608
41 0.010042 -0.009924 -0.017489
42 -0.002468 0.049601 0.000096
43 -0.092359 0.067152 -0.122308
44 0.015427 0.052067 -0.086459
45 0.013222 -0.058164 0.004469
46 0.006476 0.182193 -0.012327
47 0.089906 0.047309 -0.076798
48 0.002822 0.037670 -0.066244
49 -0.002857 -0.158470 0.710620
50 -0.003164 0.098067 0.192451
51 -0.036801 -0.064717 0.002081
52 0.074868 0.070948 0.479528
53 0.039710 -0.062577 -0.004147
54 -0.070330 0.060519 0.477717
55 -0.017270 0.191852 0.473933
56 -0.004990 -0.151237 0.348646
57 0.012064 0.189150 0.402334
58 -0.003654 -0.165338 0.346127
59 -0.001307 0.095573 0.341312
60 0.004205 -0.079719 0.088547
61 -0.011729 -0.158515 -0.060658
62 0.007343 0.131349 -0.088283
63 -0.008008 -0.150522 -0.094557
64 0.058475 0.143924 -0.131255
65 0.028591 -0.155618 -0.090538
66 -0.059035 0.148892 -0.113432
67 -0.003712 -0.104152 -0.298251
68 -0.002521 0.115866 -0.160829
69 -0.037875 -0.064492 -0.343753
70 -0.002797 0.039034 -0.051321
71 0.045257 -0.063270 -0.350353
72 0.008186 0.059621 -0.062940
73 0.001124 0.049332 0.034856
74 -0.002915 -0.034890 0.032301
75 0.004730 0.045824 0.033319
76 -0.006826 -0.030819 0.061993
77 -0.001413 0.045677 0.028895
78 0.014583 -0.033869 0.048993
79 0.000871 0.014108 0.135849
80 0.001002 -0.018070 0.030095
81 0.005161 0.008250 0.115870
82 0.004175 -0.007253 0.021051
83 -0.003350 0.008566 0.121798
84 -0.003592 -0.011688 0.031558
85 0.000726 0.007546 0.038273
86 -0.005262 0.066355 0.064210
87 -0.002235 0.006425 0.047288
88 -0.005004 0.067254 0.050488
89 -0.000616 0.005804 0.044992
90 0.007280 0.065198 0.066498
91 -0.004517 0.004411 -0.160347
92 -0.003826 -0.039655 -0.119502
93 0.000769 0.007743 -0.158813
94 0.002233 -0.042865 -0.117766
95 0.002819 0.000572 -0.169107
96 0.001057 -0.034056 -0.116872
97 0.000307 0.032053 0.175014
98 0.001330 0.012257 0.167178
99 -0.000028 0.031684 0.173721
100 0.001498 0.013115 0.165536
101 0.000263 0.030517 0.173604
102 -0.001193 0.012628 0.166578
103 0.002000 -0.025269 0.036974
104 0.001897 -0.014474 0.019353
105 -0.002097 -0.024517 0.038552
106 -0.001318 -0.014068 0.017156
107 0.000462 -0.023647 0.039388
108 0.000610 -0.013272 0.020414
109 0.000604 -0.176301 -0.173952
110 0.000630 -0.157802 -0.175407
111 -0.000735 -0.175427 -0.174236
112 -0.000876 -0.157240 -0.174692
113 -0.000944 -0.174346 -0.175174
114 -0.000669 -0.159133 -0.173765
115 -0.001379 0.064102 -0.209857
116 -0.001146 0.072036 -0.201668
117 0.000731 0.063713 -0.208707
118 -0.000593 0.070377 -0.202886
119 0.000344 0.061497 -0.211609
120 -0.000126 0.072063 -0.202056
121 -0.000364 0.068571 -0.340852
122 -0.000332 0.064601 -0.339921
123 0.000005 0.069257 -0.335646
124 0.000223 0.065695 -0.336639
125 0.000247 0.067973 -0.348794
126 0.000320 0.063289 -0.351301
127 -0.000048 -0.029837 -0.204631
128 0.000010 -0.030200 -0.207378
129 0.000038 -0.030747 -0.209646
130 -0.000050 -0.030671 -0.209535
131 0.000026 -0.028724 -0.196331
132 -0.000025 -0.028587 -0.195773
133 0.287624 -0.256503 -0.051681
134 -0.144399 -0.654656 0.348598
----------------------------------------
Tot 0.026531 -0.166977 -1.587700
----------------------------------------
Max 0.710620
Res 0.137443 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.654656 constrained
Stress-tensor-Voigt (kbar): -20.72 -19.42 -10.33 -0.03 -0.10 -0.01
(Free)E + p*V (eV/cell) -118033.6659
Target enthalpy (eV/cell) -118089.3310
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 0.494 0.035 0.209 0.238 0.217 0.109 0.072 0.106
0.138 0.105 0.074 0.106 0.141
134 2.121 0.511 0.036 0.210 0.254 0.199 0.119 0.074 0.125
0.154 0.110 0.071 0.114 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.799 -0.016 1.766 1.731 1.728 -0.097 -0.085 -0.096
0.006 0.005 0.004 0.006 0.007
2 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
3 6.736 1.821 -0.018 1.721 1.727 1.721 -0.091 -0.079 -0.094
0.007 0.005 0.004 0.006 0.008
4 6.780 1.857 -0.034 1.690 1.872 1.653 -0.086 -0.137 -0.068
0.007 0.007 0.006 0.007 0.006
5 6.733 1.820 -0.017 1.720 1.727 1.717 -0.091 -0.079 -0.093
0.007 0.004 0.004 0.006 0.008
6 6.780 1.858 -0.034 1.690 1.872 1.653 -0.086 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.750 1.825 -0.022 1.772 1.734 1.692 -0.110 -0.081 -0.088
0.008 0.007 0.004 0.004 0.007
8 6.790 1.854 -0.034 1.646 1.880 1.706 -0.069 -0.139 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.766 1.801 -0.017 1.769 1.731 1.736 -0.098 -0.085 -0.099
0.006 0.005 0.004 0.006 0.007
10 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
11 6.784 1.858 -0.035 1.677 1.881 1.668 -0.074 -0.139 -0.083
0.006 0.006 0.005 0.007 0.006
12 6.763 1.826 -0.024 1.759 1.709 1.738 -0.110 -0.080 -0.089
0.009 0.008 0.004 0.004 0.007
25 6.799 1.856 -0.040 1.791 1.698 1.765 -0.107 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
26 6.812 1.858 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.799 1.856 -0.040 1.791 1.698 1.765 -0.108 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.738 1.790 1.747 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.827 1.859 -0.046 1.800 1.726 1.768 -0.112 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.859 -0.041 1.741 1.751 1.765 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.799 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.798 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
34 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.828 1.860 -0.047 1.789 1.740 1.766 -0.112 -0.101 -0.104
0.007 0.008 0.006 0.008 0.007
36 6.804 1.858 -0.042 1.753 1.749 1.762 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.819 1.854 -0.042 1.773 1.747 1.765 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.765 1.763 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.767 1.763 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.825 1.855 -0.043 1.767 1.754 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.762 1.763 -0.105 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.768 1.759 1.770 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.746 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 1.768 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 11.153 0.323 0.261 1.974 1.980 1.970 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.218 0.232 0.210
14 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.005
0.004 0.007 0.005 0.006 0.232 0.234 0.240
15 11.154 0.324 0.261 1.974 1.980 1.970 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.232 0.210
16 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.005
0.004 0.007 0.005 0.006 0.232 0.234 0.240
17 11.171 0.289 0.309 1.983 1.971 1.966 1.980 1.967 0.005
0.008 0.008 0.006 0.002 0.229 0.236 0.211
18 11.195 0.370 0.230 1.969 1.985 1.975 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.236 0.254
19 11.198 0.383 0.221 1.974 1.980 1.976 1.982 1.970 0.007
0.006 0.008 0.004 0.006 0.239 0.235 0.208
20 11.174 0.305 0.302 1.972 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.231
21 11.198 0.384 0.220 1.974 1.980 1.976 1.982 1.970 0.007
0.006 0.008 0.004 0.006 0.239 0.235 0.208
22 11.174 0.304 0.303 1.972 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.232
23 11.169 0.318 0.292 1.982 1.968 1.968 1.981 1.964 0.006
0.008 0.009 0.007 0.004 0.228 0.233 0.202
24 11.210 0.381 0.232 1.970 1.982 1.976 1.977 1.972 0.006
0.004 0.008 0.007 0.006 0.197 0.235 0.258
37 11.201 0.386 0.208 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.228
38 11.189 0.358 0.225 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.224 0.231 0.237
39 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.233 0.229
40 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
41 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.232 0.229
42 11.208 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
43 11.188 0.364 0.221 1.976 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.237
44 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.236 0.230 0.227
45 11.194 0.364 0.222 1.977 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.230 0.238
46 11.178 0.339 0.235 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.230 0.227
47 11.187 0.362 0.222 1.976 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
48 11.196 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.006 0.236 0.231 0.227
61 11.164 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.229
62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.232 0.234
63 11.170 0.326 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
65 11.171 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.177 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 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 0.230 0.233 0.228
70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
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 0.230 0.233 0.228
72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
94 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
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 0.227
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 0.227 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 0.201 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 0.201 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 = 330 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.46467276 0.42501337 0.38328619 2 1 O
0.48660671 0.91470437 0.37704920 2 2 O
0.97077568 0.18195776 0.38369808 2 3 O
0.98418318 0.66617505 0.37865219 2 4 O
0.66454771 0.18184450 0.38369881 2 5 O
0.65121884 0.66617289 0.37864694 2 6 O
0.81769741 0.39872035 0.38470004 2 7 O
0.81768513 0.91829462 0.37756432 2 8 O
0.17140362 0.42527770 0.38333834 2 9 O
0.14885698 0.91463228 0.37711052 2 10 O
0.31779713 0.16691106 0.37947245 2 11 O
0.31772079 0.64721629 0.38344298 2 12 O
0.62722997 0.34917790 0.36599996 3 13 Zn
0.65283221 0.83451323 0.36640873 3 14 Zn
1.00829932 0.34924733 0.36600932 3 15 Zn
0.98266539 0.83455972 0.36646944 3 16 Zn
0.31762750 0.31499780 0.36157839 3 17 Zn
0.31768626 0.83836234 0.36820762 3 18 Zn
0.47769389 0.07871741 0.36725632 3 19 Zn
0.49637595 0.60236086 0.36146752 3 20 Zn
0.15773330 0.07869763 0.36735580 3 21 Zn
0.13905580 0.60228799 0.36152294 3 22 Zn
0.81771385 0.06797850 0.36176346 3 23 Zn
0.81764045 0.59343252 0.36643828 3 24 Zn
0.64852142 0.33078237 0.32539470 2 25 O
0.65097013 0.82859897 0.32227714 2 26 O
0.98686489 0.33090653 0.32541537 2 27 O
0.98445114 0.82880595 0.32233889 2 28 O
0.31770571 0.33086640 0.32153854 2 29 O
0.31771325 0.82653057 0.32443687 2 30 O
0.48555397 0.08488189 0.32366388 2 31 O
0.48223988 0.57863088 0.32143099 2 32 O
0.14997231 0.08478957 0.32371303 2 33 O
0.15343089 0.57851015 0.32145262 2 34 O
0.81764827 0.08688052 0.32151914 2 35 O
0.81750591 0.57671787 0.32353805 2 36 O
0.81773265 0.41178778 0.30967605 3 37 Zn
0.81772185 0.91171835 0.30933828 3 38 Zn
0.14971059 0.41215397 0.30803475 3 39 Zn
0.15173631 0.91290742 0.31000283 3 40 Zn
0.48565799 0.41217852 0.30803813 3 41 Zn
0.48371066 0.91291110 0.31001912 3 42 Zn
0.64901105 0.16367790 0.30790311 3 43 Zn
0.65316688 0.66335010 0.30807416 3 44 Zn
0.31762988 0.16091454 0.30774311 3 45 Zn
0.31769917 0.66736117 0.30726983 3 46 Zn
0.98649978 0.16370201 0.30800449 3 47 Zn
0.98212203 0.66338716 0.30841686 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
0.31717705 0.50068381 0.39454685 1 133 Al
0.81804719 0.24983171 0.39422213 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 -4.5248 D
Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3343 -118089.3362 -118089.3362 0.0028 -4.1462
Dipole moment in unit cell = 0.0000 -0.0000 -4.6854 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 2 -118089.3337 -118089.3331 -118089.3331 0.0020 -4.1358
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: 3 -118089.3338 -118089.3350 -118089.3350 0.0016 -4.1425
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: 4 -118089.3341 -118089.3344 -118089.3344 0.0005 -4.1465
Dipole moment in unit cell = 0.0000 -0.0000 -4.5543 D
Electric field for dipole correction = -0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 5 -118089.3341 -118089.3344 -118089.3344 0.0004 -4.1465
Dipole moment in unit cell = 0.0000 -0.0000 -4.5584 D
Electric field for dipole correction = -0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: E_KS(eV) = -118089.3341
siesta: Atomic forces (eV/Ang):
1 -0.404005 0.225107 0.001175
2 -0.009585 -0.024184 0.086979
3 0.016805 -0.040360 -0.138729
4 -0.114624 -0.113652 0.092157
5 0.107569 0.009646 -0.115675
6 0.104761 -0.098333 0.098206
7 0.019459 0.447862 -0.243519
8 0.004507 -0.261875 0.229707
9 0.087554 0.065488 -0.073441
10 0.010284 -0.013052 0.104163
11 -0.013122 0.055269 0.172584
12 -0.002987 0.167214 -0.149896
13 0.156160 -0.180410 -0.302087
14 -0.003531 -0.066404 0.122606
15 -0.134941 -0.151650 -0.308121
16 -0.014089 -0.053792 0.139114
17 0.035628 -0.221620 0.001430
18 0.009589 -0.056748 -0.045903
19 0.124662 -0.036039 0.236989
20 0.009435 0.229849 -0.100394
21 -0.112943 -0.034617 0.220733
22 -0.006277 0.246902 -0.167294
23 -0.016061 0.304324 -0.113113
24 0.001507 -0.008350 0.184926
25 -0.028427 0.073750 0.033994
26 0.018425 -0.034842 0.129859
27 0.038748 0.074140 0.055373
28 -0.012295 -0.023744 0.141097
29 -0.006137 -0.007637 0.084531
30 -0.002912 0.029431 0.077666
31 -0.040656 -0.058106 0.143255
32 0.001713 0.095306 0.078541
33 0.034384 -0.058938 0.154762
34 -0.012459 0.099339 0.116627
35 0.003144 -0.195623 -0.032522
36 -0.004685 0.059110 0.141499
37 -0.012468 -0.018380 -0.196619
38 -0.003369 0.080566 -0.115684
39 0.004773 -0.007248 -0.034646
40 -0.001710 0.047707 -0.007942
41 0.008746 -0.011403 -0.016003
42 -0.000069 0.048305 -0.001071
43 -0.088424 0.067377 -0.120641
44 0.014872 0.052089 -0.083036
45 0.012242 -0.054400 0.005478
46 0.006645 0.178948 -0.016850
47 0.086005 0.047486 -0.075983
48 0.003174 0.038292 -0.063808
49 -0.002854 -0.159834 0.705690
50 -0.003145 0.099577 0.189492
51 -0.036752 -0.065136 -0.002107
52 0.074785 0.071700 0.475899
53 0.039632 -0.063109 -0.007944
54 -0.070299 0.061325 0.474191
55 -0.016275 0.192423 0.470431
56 -0.005203 -0.151652 0.348810
57 0.011032 0.189703 0.398572
58 -0.003310 -0.165705 0.344705
59 -0.001332 0.096428 0.338537
60 0.004106 -0.080544 0.088614
61 -0.011760 -0.160128 -0.062321
62 0.007030 0.133080 -0.087981
63 -0.009022 -0.151669 -0.095205
64 0.058742 0.145425 -0.131175
65 0.029641 -0.156786 -0.091136
66 -0.058964 0.150258 -0.113574
67 -0.003660 -0.104413 -0.299094
68 -0.002516 0.115184 -0.160479
69 -0.037587 -0.063763 -0.344960
70 -0.002668 0.038521 -0.050955
71 0.044910 -0.062513 -0.351622
72 0.008045 0.058763 -0.062429
73 0.001137 0.049657 0.035406
74 -0.002858 -0.035236 0.032170
75 0.004847 0.046073 0.033682
76 -0.006818 -0.031141 0.061733
77 -0.001519 0.045924 0.029251
78 0.014522 -0.034181 0.048810
79 0.000856 0.014011 0.136139
80 0.000997 -0.017877 0.029865
81 0.005079 0.008045 0.116469
82 0.004130 -0.007080 0.020856
83 -0.003282 0.008362 0.122358
84 -0.003537 -0.011455 0.031305
85 0.000774 0.007468 0.037834
86 -0.005233 0.066387 0.064300
87 -0.002229 0.006451 0.047050
88 -0.004980 0.067276 0.050621
89 -0.000670 0.005727 0.044547
90 0.007225 0.065237 0.066659
91 -0.004398 0.004709 -0.160481
92 -0.003812 -0.039944 -0.119503
93 0.000761 0.008069 -0.159016
94 0.002213 -0.043196 -0.117794
95 0.002709 0.000886 -0.169234
96 0.001061 -0.034350 -0.116873
97 0.000327 0.032039 0.175083
98 0.001338 0.012233 0.167059
99 -0.000047 0.031708 0.173835
100 0.001497 0.013070 0.165456
101 0.000275 0.030537 0.173715
102 -0.001180 0.012577 0.166483
103 0.001995 -0.025325 0.037035
104 0.001905 -0.014354 0.019306
105 -0.002065 -0.024591 0.038564
106 -0.001317 -0.013963 0.017098
107 0.000447 -0.023716 0.039420
108 0.000611 -0.013164 0.020356
109 0.000590 -0.176388 -0.173970
110 0.000626 -0.157756 -0.175343
111 -0.000720 -0.175512 -0.174257
112 -0.000867 -0.157193 -0.174633
113 -0.000944 -0.174428 -0.175202
114 -0.000673 -0.159078 -0.173711
115 -0.001370 0.064143 -0.209886
116 -0.001144 0.072015 -0.201631
117 0.000718 0.063755 -0.208735
118 -0.000600 0.070359 -0.202847
119 0.000348 0.061534 -0.211615
120 -0.000125 0.072040 -0.202010
121 -0.000354 0.068525 -0.341116
122 -0.000330 0.064548 -0.340214
123 0.000006 0.069198 -0.335904
124 0.000223 0.065656 -0.336921
125 0.000238 0.067919 -0.349056
126 0.000321 0.063246 -0.351582
127 -0.000048 -0.029790 -0.204290
128 0.000009 -0.030154 -0.207041
129 0.000038 -0.030701 -0.209307
130 -0.000050 -0.030625 -0.209198
131 0.000026 -0.028676 -0.195992
132 -0.000024 -0.028541 -0.195436
133 0.263468 -0.231999 -0.037594
134 -0.130987 -0.601498 0.331629
----------------------------------------
Tot 0.026727 -0.163292 -1.601863
----------------------------------------
Max 0.705690
Res 0.133886 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.601498 constrained
Stress-tensor-Voigt (kbar): -20.72 -19.40 -10.36 -0.03 -0.11 -0.01
(Free)E + p*V (eV/cell) -118033.6537
Target enthalpy (eV/cell) -118089.3341
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 0.493 0.036 0.209 0.238 0.217 0.109 0.072 0.106
0.138 0.105 0.074 0.106 0.141
134 2.123 0.512 0.036 0.211 0.254 0.200 0.119 0.074 0.124
0.154 0.110 0.071 0.113 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.800 -0.016 1.766 1.731 1.729 -0.097 -0.085 -0.097
0.006 0.005 0.004 0.006 0.007
2 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
3 6.736 1.821 -0.018 1.721 1.727 1.722 -0.091 -0.079 -0.094
0.007 0.005 0.004 0.006 0.008
4 6.780 1.857 -0.034 1.690 1.873 1.653 -0.086 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
5 6.733 1.820 -0.017 1.720 1.727 1.717 -0.091 -0.079 -0.093
0.007 0.004 0.004 0.006 0.008
6 6.781 1.858 -0.034 1.690 1.873 1.653 -0.086 -0.137 -0.068
0.007 0.007 0.005 0.007 0.006
7 6.749 1.825 -0.022 1.770 1.734 1.692 -0.110 -0.081 -0.088
0.008 0.007 0.004 0.004 0.007
8 6.790 1.854 -0.034 1.646 1.880 1.705 -0.070 -0.139 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.766 1.801 -0.017 1.769 1.731 1.737 -0.098 -0.085 -0.099
0.006 0.005 0.004 0.006 0.007
10 6.798 1.842 -0.031 1.653 1.925 1.685 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
11 6.784 1.858 -0.035 1.677 1.881 1.667 -0.074 -0.139 -0.083
0.006 0.006 0.005 0.007 0.006
12 6.763 1.826 -0.024 1.759 1.709 1.739 -0.109 -0.080 -0.089
0.009 0.008 0.004 0.004 0.007
25 6.799 1.856 -0.040 1.791 1.698 1.765 -0.107 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
26 6.812 1.858 -0.043 1.739 1.789 1.746 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.799 1.856 -0.040 1.791 1.697 1.765 -0.108 -0.092 -0.103
0.007 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.738 1.790 1.747 -0.099 -0.113 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.827 1.859 -0.046 1.800 1.726 1.768 -0.112 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.859 -0.041 1.741 1.751 1.765 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.799 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.798 1.858 -0.041 1.765 1.746 1.744 -0.104 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
34 6.822 1.859 -0.045 1.773 1.730 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.828 1.860 -0.047 1.789 1.740 1.766 -0.112 -0.101 -0.104
0.007 0.008 0.006 0.008 0.007
36 6.804 1.858 -0.042 1.752 1.750 1.762 -0.100 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
49 6.820 1.854 -0.042 1.773 1.747 1.765 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.765 1.763 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.836 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.837 1.854 -0.044 1.781 1.754 1.775 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.041 1.762 1.759 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.767 1.763 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.825 1.855 -0.043 1.767 1.754 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.763 1.763 -0.105 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.768 1.759 1.770 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.761 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.764 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.771 -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 1.768 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 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -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 1.737 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 11.154 0.324 0.261 1.974 1.980 1.970 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.218 0.232 0.210
14 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.006
0.004 0.007 0.005 0.006 0.232 0.234 0.240
15 11.154 0.324 0.261 1.974 1.980 1.969 1.975 1.976 0.006
0.007 0.009 0.008 0.007 0.217 0.232 0.210
16 11.185 0.333 0.238 1.973 1.980 1.975 1.980 1.973 0.006
0.004 0.007 0.005 0.006 0.232 0.234 0.240
17 11.171 0.289 0.309 1.983 1.971 1.966 1.980 1.967 0.005
0.008 0.008 0.006 0.002 0.229 0.236 0.211
18 11.195 0.371 0.230 1.969 1.985 1.975 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.236 0.254
19 11.198 0.382 0.221 1.974 1.980 1.976 1.982 1.970 0.007
0.006 0.008 0.004 0.006 0.239 0.235 0.208
20 11.174 0.306 0.301 1.972 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.231
21 11.198 0.383 0.220 1.974 1.980 1.976 1.982 1.970 0.007
0.006 0.008 0.004 0.006 0.239 0.235 0.208
22 11.174 0.305 0.303 1.972 1.978 1.968 1.973 1.976 0.004
0.006 0.008 0.008 0.005 0.205 0.233 0.232
23 11.169 0.319 0.292 1.982 1.968 1.968 1.981 1.964 0.006
0.008 0.009 0.007 0.004 0.228 0.233 0.202
24 11.210 0.381 0.232 1.970 1.982 1.976 1.977 1.972 0.006
0.004 0.008 0.007 0.006 0.197 0.235 0.258
37 11.201 0.386 0.208 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.228
38 11.189 0.358 0.225 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.224 0.231 0.237
39 11.169 0.326 0.241 1.978 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.233 0.229
40 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
41 11.169 0.326 0.241 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.232 0.229
42 11.207 0.398 0.203 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
43 11.188 0.364 0.221 1.976 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
44 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.236 0.230 0.227
45 11.194 0.364 0.222 1.977 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.230 0.238
46 11.177 0.339 0.235 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.230 0.227
47 11.187 0.362 0.222 1.976 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.229 0.237
48 11.195 0.367 0.221 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.006 0.005 0.006 0.236 0.231 0.227
61 11.164 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.229 0.229
62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.232 0.234
63 11.170 0.326 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
64 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.233
65 11.171 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.230
66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
68 11.177 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 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 0.230 0.233 0.228
70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
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 0.230 0.233 0.228
72 11.172 0.342 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 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
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 0.227
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
94 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
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 0.227
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 0.227 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 0.201 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 0.201 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 7. Mean atomic displacement = 0.0229
* Maximum dynamic memory allocated = 331 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.46402281 0.42516662 0.38287509 2 1 O
0.48687516 0.91368316 0.37745925 2 2 O
0.97100145 0.18192633 0.38329486 2 3 O
0.98383561 0.66545646 0.37933113 2 4 O
0.66435885 0.18179936 0.38328999 2 5 O
0.65161805 0.66548394 0.37936764 2 6 O
0.81770355 0.39897394 0.38443376 2 7 O
0.81768456 0.91784244 0.37809081 2 8 O
0.17171425 0.42521342 0.38290602 2 9 O
0.14861929 0.91359040 0.37752489 2 10 O
0.31781264 0.16669163 0.37999792 2 11 O
0.31774315 0.64803082 0.38279042 2 12 O
0.62662381 0.34954261 0.36605491 3 13 Zn
0.65318759 0.83356614 0.36677394 3 14 Zn
1.00894952 0.34983293 0.36607746 3 15 Zn
0.98228413 0.83369973 0.36686816 3 16 Zn
0.31770559 0.31245707 0.36139685 3 17 Zn
0.31775184 0.83893340 0.36837014 3 18 Zn
0.47864029 0.07880567 0.36804138 3 19 Zn
0.49750211 0.60501650 0.36123387 3 20 Zn
0.15680674 0.07882767 0.36816492 3 21 Zn
0.13791460 0.60492216 0.36131198 3 22 Zn
0.81765861 0.06652793 0.36179130 3 23 Zn
0.81757739 0.59254394 0.36687105 3 24 Zn
0.64855978 0.33076781 0.32558646 2 25 O
0.65112914 0.82827358 0.32249472 2 26 O
0.98682907 0.33086006 0.32560679 2 27 O
0.98433269 0.82855150 0.32257145 2 28 O
0.31771645 0.33070329 0.32154378 2 29 O
0.31772976 0.82719764 0.32470633 2 30 O
0.48553736 0.08495925 0.32408817 2 31 O
0.48242699 0.57927929 0.32146361 2 32 O
0.14993955 0.08489719 0.32413886 2 33 O
0.15330223 0.57914106 0.32151600 2 34 O
0.81770809 0.08709552 0.32138176 2 35 O
0.81740734 0.57692341 0.32383499 2 36 O
0.81772229 0.41126203 0.30974108 3 37 Zn
0.81771724 0.91190731 0.30930629 3 38 Zn
0.14944332 0.41200702 0.30812477 3 39 Zn
0.15142530 0.91334392 0.31010261 3 40 Zn
0.48593056 0.41201533 0.30813335 3 41 Zn
0.48400044 0.91331528 0.31012468 3 42 Zn
0.64867466 0.16420052 0.30802359 3 43 Zn
0.65341197 0.66347353 0.30791110 3 44 Zn
0.31758578 0.16060535 0.30781945 3 45 Zn
0.31770428 0.66896444 0.30719914 3 46 Zn
0.98686955 0.16418382 0.30817667 3 47 Zn
0.98187033 0.66347728 0.30835513 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
0.31762698 0.50071591 0.39422314 1 133 Al
0.81782641 0.24851232 0.39381458 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 -4.7574 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.4436 -118089.2076 -118089.2076 0.0285 -4.1346
Dipole moment in unit cell = 0.0000 -0.0000 -3.9112 D
Electric field for dipole correction = -0.000000 0.000000 0.001081 Ry/Bohr/e
siesta: 2 -118089.5102 -118089.4013 -118089.4013 0.0208 -4.1759
Dipole moment in unit cell = 0.0000 -0.0000 -4.4075 D
Electric field for dipole correction = -0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 3 -118089.4333 -118089.3031 -118089.3031 0.0155 -4.1511
Dipole moment in unit cell = 0.0000 -0.0000 -4.4980 D
Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 4 -118089.4312 -118089.3330 -118089.3330 0.0117 -4.1413
Dipole moment in unit cell = 0.0000 -0.0000 -4.7575 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 5 -118089.4291 -118089.3896 -118089.3896 0.0043 -4.1165
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: 6 -118089.4284 -118089.4165 -118089.4165 0.0013 -4.1434
Dipole moment in unit cell = 0.0000 -0.0000 -4.6038 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 7 -118089.4284 -118089.4191 -118089.4191 0.0012 -4.1439
Dipole moment in unit cell = 0.0000 -0.0000 -4.6300 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 8 -118089.4278 -118089.4243 -118089.4243 0.0008 -4.1359
Dipole moment in unit cell = 0.0000 -0.0000 -4.6305 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 9 -118089.4277 -118089.4245 -118089.4245 0.0007 -4.1356
Dipole moment in unit cell = 0.0000 -0.0000 -4.6165 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 10 -118089.4279 -118089.4266 -118089.4266 0.0003 -4.1366
Dipole moment in unit cell = 0.0000 -0.0000 -4.6189 D
Electric field for dipole correction = -0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: E_KS(eV) = -118089.4269
siesta: Atomic forces (eV/Ang):
1 -0.293501 0.176178 0.001370
2 0.057131 0.121725 0.117404
3 0.024823 -0.118646 -0.102926
4 -0.113597 -0.099950 0.115912
5 0.033982 -0.095032 -0.089129
6 0.063541 -0.097365 0.113882
7 0.007101 0.124669 -0.111197
8 -0.007297 -0.220346 0.197630
9 0.202027 0.133313 -0.014189
10 -0.043575 0.141057 0.125425
11 -0.003350 -0.052580 0.236103
12 -0.000500 -0.038653 -0.035160
13 0.157350 -0.101719 -0.304503
14 -0.023093 -0.174374 0.244471
15 -0.158802 -0.100910 -0.307448
16 0.016160 -0.158475 0.263162
17 0.010594 -0.229737 0.091887
18 -0.007684 -0.166107 -0.026630
19 0.168105 -0.158780 -0.020110
20 -0.042212 0.274662 0.049467
21 -0.167976 -0.172427 -0.049395
22 0.083877 0.274739 -0.003819
23 -0.000030 0.269930 -0.336316
24 0.014019 -0.124191 0.304998
25 -0.033023 0.091353 -0.071201
26 0.017239 0.012929 0.124439
27 0.039873 0.102808 -0.050845
28 -0.017912 0.023438 0.136613
29 -0.005260 -0.000086 0.007545
30 -0.005488 0.059521 0.003988
31 -0.027624 -0.036663 0.091419
32 -0.032882 0.041532 -0.061835
33 0.039360 -0.046178 0.109475
34 0.027171 0.043250 -0.037328
35 -0.015724 -0.240140 0.106223
36 -0.003567 -0.011058 0.065665
37 -0.005374 0.174487 -0.169737
38 0.000033 0.013139 -0.065884
39 0.040946 0.093574 -0.008994
40 0.010836 0.005999 0.059714
41 -0.035285 0.093599 0.004590
42 -0.006332 0.009911 0.067020
43 -0.113091 -0.018924 -0.095584
44 0.039785 0.024636 -0.050608
45 0.016933 -0.075514 0.008681
46 0.002487 0.179730 0.081660
47 0.111605 -0.012834 -0.051458
48 -0.029834 0.011293 -0.035594
49 -0.004748 -0.153358 0.738883
50 -0.004654 0.083329 0.187387
51 -0.039664 -0.061282 0.044885
52 0.072262 0.066152 0.516310
53 0.044522 -0.059421 0.040946
54 -0.066065 0.055190 0.515630
55 -0.025367 0.192134 0.507203
56 0.000641 -0.143284 0.305716
57 0.019421 0.188216 0.446601
58 -0.011252 -0.158817 0.330556
59 -0.000187 0.083406 0.374285
60 0.005575 -0.067639 0.067293
61 -0.007910 -0.145517 -0.044232
62 0.012321 0.122396 -0.093823
63 -0.005779 -0.143753 -0.093214
64 0.051994 0.129396 -0.127045
65 0.022576 -0.147194 -0.087742
66 -0.057804 0.136906 -0.106383
67 -0.004341 -0.102213 -0.285898
68 -0.003322 0.124115 -0.166023
69 -0.032323 -0.071812 -0.340349
70 -0.000129 0.042496 -0.055571
71 0.040311 -0.066920 -0.349701
72 0.006242 0.068594 -0.070460
73 0.000443 0.046819 0.033573
74 -0.003703 -0.033181 0.035659
75 0.004717 0.043920 0.031580
76 -0.006331 -0.028160 0.065227
77 -0.000727 0.043586 0.026065
78 0.014936 -0.031528 0.050861
79 0.001156 0.014840 0.133766
80 0.001310 -0.018886 0.031792
81 0.004298 0.010275 0.112414
82 0.003798 -0.008373 0.023068
83 -0.002780 0.010090 0.119277
84 -0.003531 -0.013442 0.034749
85 0.001173 0.008090 0.040687
86 -0.004815 0.066415 0.062705
87 -0.002641 0.006464 0.048319
88 -0.005497 0.067451 0.048793
89 -0.000649 0.006193 0.046450
90 0.007329 0.065059 0.063661
91 -0.004949 0.002216 -0.159442
92 -0.003700 -0.037441 -0.119844
93 0.001149 0.005098 -0.158717
94 0.002685 -0.040858 -0.118649
95 0.002880 -0.001930 -0.168485
96 0.000484 -0.032009 -0.117495
97 0.000411 0.031965 0.174308
98 0.001443 0.012336 0.167906
99 -0.000126 0.031484 0.173014
100 0.001392 0.013175 0.166300
101 0.000257 0.030341 0.173067
102 -0.001186 0.012736 0.167537
103 0.001925 -0.024581 0.036701
104 0.001806 -0.015061 0.019664
105 -0.002079 -0.023857 0.038521
106 -0.001197 -0.014669 0.017425
107 0.000546 -0.023025 0.039141
108 0.000613 -0.013877 0.020473
109 0.000539 -0.175837 -0.173677
110 0.000555 -0.158208 -0.175824
111 -0.000745 -0.175023 -0.173881
112 -0.000891 -0.157702 -0.175009
113 -0.000866 -0.173837 -0.174914
114 -0.000581 -0.159643 -0.174182
115 -0.001371 0.063831 -0.209637
116 -0.001054 0.072302 -0.201824
117 0.000807 0.063453 -0.208574
118 -0.000603 0.070665 -0.203150
119 0.000262 0.061185 -0.211462
120 -0.000207 0.072345 -0.202198
121 -0.000325 0.068636 -0.341061
122 -0.000290 0.064503 -0.339922
123 -0.000013 0.069284 -0.335887
124 0.000181 0.065644 -0.336628
125 0.000245 0.068032 -0.349023
126 0.000317 0.063199 -0.351314
127 -0.000043 -0.029783 -0.204515
128 0.000011 -0.030209 -0.207231
129 0.000036 -0.030702 -0.209534
130 -0.000053 -0.030677 -0.209388
131 0.000023 -0.028677 -0.196218
132 -0.000024 -0.028602 -0.195627
133 0.085390 -0.018045 -0.261603
134 -0.049284 -0.181786 0.327618
----------------------------------------
Tot 0.047142 -0.490074 -1.250483
----------------------------------------
Max 0.738883
Res 0.131247 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.336316 constrained
Stress-tensor-Voigt (kbar): -20.51 -18.83 -10.11 0.00 -0.27 0.01
(Free)E + p*V (eV/cell) -118034.8783
Target enthalpy (eV/cell) -118089.4269
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 2.041 0.497 0.035 0.209 0.239 0.217 0.109 0.070 0.105
0.136 0.104 0.072 0.107 0.142
134 2.121 0.514 0.036 0.209 0.253 0.197 0.122 0.074 0.124
0.154 0.109 0.070 0.114 0.145
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.799 -0.016 1.767 1.733 1.732 -0.097 -0.085 -0.097
0.006 0.005 0.004 0.006 0.007
2 6.797 1.841 -0.031 1.653 1.925 1.684 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
3 6.741 1.820 -0.019 1.724 1.732 1.721 -0.092 -0.080 -0.095
0.007 0.004 0.004 0.006 0.008
4 6.778 1.860 -0.035 1.693 1.864 1.655 -0.086 -0.136 -0.068
0.007 0.007 0.006 0.007 0.006
5 6.739 1.820 -0.019 1.723 1.732 1.719 -0.092 -0.080 -0.094
0.007 0.004 0.004 0.006 0.008
6 6.778 1.861 -0.035 1.693 1.863 1.655 -0.086 -0.136 -0.068
0.007 0.007 0.006 0.007 0.006
7 6.745 1.824 -0.021 1.757 1.739 1.692 -0.106 -0.082 -0.087
0.008 0.007 0.004 0.004 0.007
8 6.788 1.855 -0.034 1.645 1.875 1.707 -0.069 -0.138 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.766 1.799 -0.017 1.768 1.734 1.735 -0.098 -0.085 -0.098
0.006 0.005 0.004 0.006 0.007
10 6.797 1.841 -0.031 1.653 1.925 1.684 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
11 6.785 1.859 -0.036 1.680 1.879 1.668 -0.074 -0.138 -0.083
0.006 0.006 0.005 0.007 0.006
12 6.762 1.826 -0.024 1.754 1.714 1.738 -0.108 -0.081 -0.090
0.009 0.008 0.004 0.004 0.007
25 6.801 1.856 -0.041 1.792 1.700 1.765 -0.108 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
26 6.808 1.858 -0.042 1.738 1.785 1.746 -0.099 -0.112 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.801 1.856 -0.041 1.791 1.701 1.765 -0.108 -0.093 -0.103
0.007 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.042 1.737 1.786 1.746 -0.098 -0.112 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.828 1.859 -0.046 1.800 1.727 1.768 -0.112 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.859 -0.041 1.742 1.750 1.766 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.794 1.858 -0.040 1.763 1.743 1.743 -0.103 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.821 1.859 -0.045 1.772 1.729 1.786 -0.106 -0.098 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.794 1.858 -0.040 1.762 1.743 1.742 -0.103 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.821 1.859 -0.045 1.772 1.730 1.785 -0.106 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.826 1.860 -0.046 1.787 1.740 1.766 -0.111 -0.101 -0.104
0.007 0.008 0.006 0.008 0.007
36 6.799 1.858 -0.041 1.751 1.745 1.760 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.819 1.854 -0.042 1.772 1.746 1.765 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.766 1.762 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.781 1.754 1.774 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.836 1.854 -0.044 1.781 1.754 1.774 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.854 -0.041 1.762 1.758 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.824 1.855 -0.043 1.766 1.755 1.772 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.768 1.763 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.766 1.754 1.772 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.762 1.763 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.767 1.759 1.769 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.854 -0.041 1.768 1.745 1.771 -0.105 -0.101 -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 1.746 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 1.768 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 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 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 1.737 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 11.148 0.318 0.262 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.217 0.232 0.211
14 11.189 0.335 0.238 1.973 1.980 1.975 1.980 1.973 0.005
0.004 0.007 0.005 0.006 0.233 0.234 0.241
15 11.149 0.319 0.262 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.217 0.232 0.211
16 11.188 0.335 0.238 1.973 1.980 1.975 1.980 1.973 0.005
0.004 0.007 0.005 0.006 0.233 0.234 0.241
17 11.168 0.286 0.311 1.983 1.970 1.966 1.981 1.967 0.005
0.008 0.008 0.006 0.002 0.228 0.236 0.211
18 11.193 0.366 0.232 1.969 1.985 1.974 1.979 1.970 0.006
0.003 0.008 0.007 0.007 0.197 0.236 0.254
19 11.198 0.386 0.218 1.974 1.980 1.976 1.983 1.970 0.007
0.006 0.008 0.004 0.006 0.238 0.234 0.208
20 11.173 0.304 0.304 1.973 1.978 1.967 1.972 1.976 0.004
0.006 0.008 0.008 0.005 0.204 0.233 0.232
21 11.199 0.387 0.217 1.974 1.980 1.976 1.983 1.970 0.007
0.006 0.008 0.004 0.006 0.238 0.234 0.208
22 11.173 0.302 0.305 1.972 1.978 1.968 1.972 1.976 0.004
0.006 0.008 0.008 0.005 0.204 0.233 0.233
23 11.171 0.319 0.294 1.982 1.967 1.968 1.981 1.965 0.007
0.008 0.009 0.007 0.004 0.228 0.233 0.201
24 11.210 0.379 0.232 1.970 1.982 1.976 1.977 1.972 0.006
0.004 0.008 0.007 0.006 0.198 0.236 0.257
37 11.204 0.391 0.206 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.228
38 11.191 0.361 0.223 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.224 0.231 0.237
39 11.170 0.330 0.239 1.978 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.232 0.228
40 11.212 0.404 0.200 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
41 11.170 0.330 0.239 1.978 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.232 0.229
42 11.212 0.404 0.199 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.234
43 11.190 0.368 0.219 1.976 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
44 11.197 0.367 0.221 1.978 1.979 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.236 0.231 0.228
45 11.199 0.369 0.220 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.230 0.239
46 11.179 0.342 0.234 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.230 0.227
47 11.189 0.365 0.220 1.976 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.198 0.369 0.220 1.977 1.980 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.236 0.231 0.228
61 11.164 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.228 0.229
62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.232 0.234
63 11.171 0.327 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.230
64 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
65 11.172 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.230
66 11.165 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
67 11.167 0.333 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.228
70 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.176 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.228
72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 0.227
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.227
94 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
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 0.227 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 0.201 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 = 333 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.46298289 0.42541183 0.38221732 2 1 O
0.48730469 0.91204923 0.37811532 2 2 O
0.97136267 0.18187605 0.38264971 2 3 O
0.98327950 0.66430673 0.38041744 2 4 O
0.66405668 0.18172713 0.38263589 2 5 O
0.65225678 0.66438161 0.38052077 2 6 O
0.81771337 0.39937967 0.38400771 2 7 O
0.81768364 0.91711896 0.37893319 2 8 O
0.17221125 0.42511057 0.38221429 2 9 O
0.14823899 0.91192339 0.37818789 2 10 O
0.31783746 0.16634053 0.38083867 2 11 O
0.31777894 0.64933406 0.38174632 2 12 O
0.62565395 0.35012614 0.36614284 3 13 Zn
0.65375619 0.83205079 0.36735829 3 14 Zn
1.00998984 0.35076988 0.36618648 3 15 Zn
0.98167411 0.83232373 0.36750611 3 16 Zn
0.31783054 0.30839189 0.36110639 3 17 Zn
0.31785677 0.83984709 0.36863015 3 18 Zn
0.48015454 0.07894689 0.36929748 3 19 Zn
0.49930396 0.60926552 0.36086004 3 20 Zn
0.15532424 0.07903573 0.36945949 3 21 Zn
0.13608870 0.60913684 0.36097446 3 22 Zn
0.81757022 0.06420702 0.36183584 3 23 Zn
0.81747651 0.59112221 0.36756348 3 24 Zn
0.64862115 0.33074450 0.32589327 2 25 O
0.65138355 0.82775296 0.32284284 2 26 O
0.98677176 0.33078570 0.32591307 2 27 O
0.98414318 0.82814438 0.32294354 2 28 O
0.31773365 0.33044232 0.32155216 2 29 O
0.31775617 0.82826494 0.32513747 2 30 O
0.48551078 0.08508303 0.32476704 2 31 O
0.48272636 0.58031674 0.32151581 2 32 O
0.14988712 0.08506939 0.32482020 2 33 O
0.15309636 0.58015051 0.32161741 2 34 O
0.81780380 0.08743953 0.32116197 2 35 O
0.81724963 0.57725226 0.32431008 2 36 O
0.81770572 0.41042084 0.30984514 3 37 Zn
0.81770987 0.91220965 0.30925510 3 38 Zn
0.14901568 0.41177191 0.30826882 3 39 Zn
0.15092769 0.91404232 0.31026226 3 40 Zn
0.48636668 0.41175421 0.30828570 3 41 Zn
0.48446410 0.91396196 0.31029358 3 42 Zn
0.64813644 0.16503671 0.30821636 3 43 Zn
0.65380412 0.66367102 0.30765020 3 44 Zn
0.31751523 0.16011064 0.30794160 3 45 Zn
0.31771244 0.67152966 0.30708604 3 46 Zn
0.98746119 0.16495473 0.30845216 3 47 Zn
0.98146760 0.66362148 0.30825637 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
0.31834687 0.50076727 0.39370519 1 133 Al
0.81747315 0.24640128 0.39316251 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 -4.6092 D
Electric field for dipole correction = -0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.5044 -118089.1012 -118089.1012 0.0437 -4.1585
Dipole moment in unit cell = 0.0000 -0.0000 -4.8477 D
Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 2 -118089.6193 -118089.3944 -118089.3944 0.0309 -4.0363
Dipole moment in unit cell = 0.0000 -0.0000 -4.7204 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 3 -118089.4735 -118089.2645 -118089.2645 0.0160 -4.1044
Dipole moment in unit cell = 0.0000 -0.0000 -4.7552 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 4 -118089.4696 -118089.3133 -118089.3133 0.0120 -4.1055
Dipole moment in unit cell = 0.0000 -0.0000 -4.8173 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 5 -118089.4676 -118089.4069 -118089.4069 0.0064 -4.1165
Dipole moment in unit cell = 0.0000 -0.0000 -4.6772 D
Electric field for dipole correction = -0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 6 -118089.4647 -118089.4442 -118089.4442 0.0018 -4.1362
Dipole moment in unit cell = 0.0000 -0.0000 -4.6658 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 7 -118089.4649 -118089.4477 -118089.4477 0.0020 -4.1382
Dipole moment in unit cell = 0.0000 -0.0000 -4.7449 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 8 -118089.4639 -118089.4564 -118089.4564 0.0012 -4.1230
Dipole moment in unit cell = 0.0000 -0.0000 -4.7476 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 9 -118089.4638 -118089.4567 -118089.4567 0.0011 -4.1223
Dipole moment in unit cell = 0.0000 -0.0000 -4.7131 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 10 -118089.4641 -118089.4609 -118089.4609 0.0005 -4.1253
Dipole moment in unit cell = 0.0000 -0.0000 -4.7219 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: E_KS(eV) = -118089.4621
siesta: Atomic forces (eV/Ang):
1 -0.144575 0.082728 0.058863
2 0.154467 0.376304 0.072619
3 0.007998 -0.205290 -0.016031
4 -0.079141 -0.073285 0.039830
5 -0.064276 -0.225813 -0.018458
6 -0.034901 -0.090606 0.000373
7 -0.014689 -0.350584 0.085908
8 -0.024939 -0.135708 0.126659
9 0.420721 0.236262 0.155769
10 -0.112564 0.398258 0.068725
11 0.008920 -0.199674 0.256186
12 0.006246 -0.360763 0.238307
13 0.118599 0.021733 -0.287974
14 -0.026612 -0.334942 0.237441
15 -0.182605 -0.003919 -0.304342
16 0.041297 -0.323846 0.191276
17 -0.031483 0.425509 0.267915
18 -0.042471 -0.288421 0.044983
19 0.248872 -0.362237 0.079041
20 0.022778 -0.115446 0.255535
21 -0.262331 -0.396057 0.051312
22 0.067178 -0.162369 0.225456
23 0.024215 -0.072134 -0.646970
24 0.034685 -0.258596 0.194641
25 -0.036246 0.115176 -0.255293
26 0.014463 0.087997 0.116491
27 0.035767 0.145392 -0.233883
28 -0.024774 0.095417 0.132254
29 -0.003911 0.014059 -0.106929
30 -0.009826 0.092131 -0.104327
31 -0.023542 0.005736 0.017759
32 -0.083291 -0.036049 -0.281257
33 0.061974 -0.019202 0.050257
34 0.083742 -0.038060 -0.280091
35 -0.045672 -0.313413 0.313202
36 -0.001400 -0.108234 -0.063536
37 0.005429 0.424146 -0.112244
38 0.005585 -0.108147 -0.001281
39 0.094721 0.253240 0.032648
40 0.037311 -0.043800 0.165202
41 -0.096386 0.261942 0.037154
42 -0.027989 -0.036737 0.171459
43 -0.162907 -0.106948 -0.028587
44 0.079700 -0.038513 0.085814
45 0.030261 -0.128682 0.053924
46 -0.003253 -0.189053 0.248101
47 0.164203 -0.084066 -0.011479
48 -0.083309 -0.036020 -0.000104
49 -0.007882 -0.143962 0.789935
50 -0.007127 0.057576 0.183596
51 -0.044377 -0.055455 0.117379
52 0.068250 0.057770 0.578310
53 0.052495 -0.053780 0.116243
54 -0.059303 0.045740 0.578933
55 -0.040339 0.192270 0.564110
56 0.009585 -0.129814 0.232084
57 0.033181 0.186448 0.519336
58 -0.023925 -0.147628 0.306236
59 0.001649 0.062677 0.429787
60 0.007969 -0.048139 0.033404
61 -0.002165 -0.122402 -0.016292
62 0.020865 0.104954 -0.102426
63 -0.000563 -0.130938 -0.089834
64 0.041083 0.104007 -0.119597
65 0.011118 -0.131637 -0.081909
66 -0.055801 0.115787 -0.094185
67 -0.005445 -0.098481 -0.265047
68 -0.004639 0.138638 -0.176019
69 -0.024205 -0.084378 -0.332919
70 0.004042 0.048702 -0.063003
71 0.033344 -0.073682 -0.346376
72 0.003242 0.084251 -0.083481
73 -0.000626 0.042309 0.030612
74 -0.005144 -0.029885 0.041098
75 0.004483 0.040467 0.028195
76 -0.005544 -0.023455 0.070711
77 0.000596 0.039799 0.020939
78 0.015600 -0.027350 0.054020
79 0.001686 0.016144 0.130014
80 0.001816 -0.020342 0.034769
81 0.003119 0.013792 0.105767
82 0.003268 -0.010369 0.026420
83 -0.002106 0.012865 0.114199
84 -0.003535 -0.016569 0.040236
85 0.001783 0.009134 0.045199
86 -0.004146 0.066433 0.060170
87 -0.003309 0.006510 0.050249
88 -0.006338 0.067719 0.045894
89 -0.000603 0.006982 0.049423
90 0.007496 0.064737 0.058871
91 -0.005851 -0.001769 -0.157757
92 -0.003522 -0.033437 -0.120353
93 0.001751 0.000340 -0.158139
94 0.003448 -0.037115 -0.119976
95 0.003174 -0.006449 -0.167278
96 -0.000462 -0.028281 -0.118465
97 0.000611 0.031757 0.173109
98 0.001649 0.012474 0.169216
99 -0.000263 0.031102 0.171729
100 0.001226 0.013351 0.167646
101 0.000231 0.030003 0.172057
102 -0.001249 0.012969 0.169230
103 0.001805 -0.023313 0.036171
104 0.001656 -0.016111 0.020245
105 -0.002087 -0.022648 0.038466
106 -0.000999 -0.015700 0.017945
107 0.000719 -0.021905 0.038708
108 0.000573 -0.014929 0.020622
109 0.000452 -0.175005 -0.173120
110 0.000441 -0.159003 -0.176507
111 -0.000790 -0.174295 -0.173203
112 -0.000929 -0.158581 -0.175523
113 -0.000740 -0.172945 -0.174375
114 -0.000431 -0.160615 -0.174844
115 -0.001369 0.063383 -0.209181
116 -0.000907 0.072783 -0.202054
117 0.000940 0.063021 -0.208264
118 -0.000610 0.071187 -0.203570
119 0.000123 0.060676 -0.211166
120 -0.000351 0.072856 -0.202416
121 -0.000316 0.068699 -0.341645
122 -0.000254 0.064322 -0.340097
123 -0.000045 0.069300 -0.336489
124 0.000165 0.065503 -0.336807
125 0.000264 0.068064 -0.349645
126 0.000317 0.063009 -0.351525
127 -0.000036 -0.029659 -0.204043
128 0.000014 -0.030187 -0.206701
129 0.000033 -0.030589 -0.209066
130 -0.000056 -0.030653 -0.208855
131 0.000019 -0.028563 -0.195747
132 -0.000022 -0.028591 -0.195098
133 -0.207007 0.311900 -0.594816
134 0.092001 0.458581 0.333537
----------------------------------------
Tot 0.048901 -1.668202 -0.460675
----------------------------------------
Max 0.789935
Res 0.160077 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.646970 constrained
Stress-tensor-Voigt (kbar): -20.19 -17.90 -9.50 0.05 -0.53 0.02
(Free)E + p*V (eV/cell) -118036.9763
Target enthalpy (eV/cell) -118089.4621
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 2.036 0.504 0.034 0.209 0.239 0.215 0.110 0.067 0.103
0.134 0.101 0.068 0.108 0.142
134 2.117 0.518 0.035 0.206 0.251 0.192 0.128 0.075 0.123
0.153 0.108 0.068 0.114 0.146
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.798 -0.017 1.768 1.736 1.738 -0.098 -0.084 -0.099
0.006 0.004 0.004 0.006 0.007
2 6.795 1.841 -0.031 1.654 1.924 1.682 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
3 6.747 1.820 -0.020 1.728 1.741 1.719 -0.094 -0.081 -0.095
0.007 0.004 0.004 0.006 0.008
4 6.774 1.865 -0.036 1.697 1.848 1.657 -0.087 -0.133 -0.068
0.007 0.007 0.006 0.007 0.005
5 6.750 1.821 -0.021 1.728 1.741 1.722 -0.094 -0.081 -0.096
0.007 0.005 0.004 0.006 0.008
6 6.774 1.867 -0.037 1.696 1.847 1.657 -0.086 -0.133 -0.069
0.007 0.007 0.006 0.007 0.005
7 6.738 1.823 -0.020 1.737 1.747 1.693 -0.100 -0.084 -0.087
0.008 0.007 0.004 0.004 0.006
8 6.784 1.858 -0.035 1.642 1.867 1.711 -0.069 -0.136 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.765 1.796 -0.015 1.767 1.737 1.732 -0.097 -0.084 -0.096
0.006 0.004 0.004 0.005 0.006
10 6.795 1.841 -0.031 1.654 1.924 1.682 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.787 1.860 -0.036 1.685 1.874 1.668 -0.075 -0.137 -0.083
0.006 0.006 0.006 0.007 0.006
12 6.761 1.825 -0.024 1.748 1.721 1.738 -0.105 -0.082 -0.091
0.009 0.008 0.004 0.004 0.007
25 6.804 1.856 -0.041 1.792 1.704 1.766 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.802 1.858 -0.041 1.737 1.778 1.745 -0.098 -0.111 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.805 1.856 -0.041 1.792 1.705 1.766 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.803 1.858 -0.041 1.735 1.780 1.745 -0.098 -0.111 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.829 1.859 -0.046 1.801 1.729 1.768 -0.113 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.799 1.859 -0.041 1.743 1.747 1.766 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.786 1.858 -0.039 1.758 1.737 1.740 -0.102 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.820 1.859 -0.045 1.770 1.728 1.787 -0.106 -0.097 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.787 1.858 -0.039 1.758 1.738 1.740 -0.102 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.770 1.730 1.786 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.823 1.860 -0.046 1.784 1.740 1.765 -0.111 -0.102 -0.103
0.007 0.008 0.005 0.008 0.007
36 6.791 1.857 -0.039 1.749 1.737 1.758 -0.099 -0.103 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.817 1.854 -0.041 1.772 1.745 1.765 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.767 1.762 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.780 1.753 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.761 1.756 1.763 -0.103 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.780 1.754 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
55 6.822 1.855 -0.042 1.764 1.754 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.828 1.856 -0.043 1.769 1.762 1.766 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.821 1.855 -0.042 1.764 1.754 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.043 1.767 1.762 1.763 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.767 1.757 1.769 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.773 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 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 1.745 1.771 -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 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 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
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 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 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 11.141 0.310 0.265 1.972 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.215 0.231 0.212
14 11.195 0.338 0.239 1.973 1.980 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.235 0.242
15 11.141 0.310 0.265 1.972 1.980 1.970 1.974 1.975 0.006
0.007 0.008 0.008 0.007 0.215 0.232 0.212
16 11.194 0.338 0.239 1.973 1.980 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.235 0.241
17 11.164 0.283 0.315 1.983 1.968 1.965 1.981 1.967 0.005
0.008 0.009 0.006 0.002 0.227 0.235 0.210
18 11.189 0.358 0.236 1.969 1.985 1.974 1.979 1.969 0.006
0.003 0.007 0.007 0.007 0.198 0.237 0.254
19 11.199 0.392 0.213 1.974 1.981 1.975 1.983 1.970 0.007
0.006 0.008 0.004 0.006 0.238 0.233 0.209
20 11.173 0.302 0.308 1.974 1.977 1.967 1.971 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.233
21 11.199 0.393 0.212 1.974 1.981 1.975 1.983 1.970 0.007
0.006 0.008 0.004 0.007 0.237 0.233 0.209
22 11.172 0.299 0.309 1.974 1.977 1.967 1.971 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.233
23 11.174 0.320 0.297 1.982 1.966 1.969 1.981 1.965 0.007
0.008 0.009 0.007 0.004 0.227 0.235 0.199
24 11.212 0.378 0.232 1.971 1.982 1.975 1.977 1.973 0.006
0.004 0.008 0.007 0.006 0.200 0.237 0.257
37 11.209 0.400 0.202 1.978 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.233 0.230 0.228
38 11.195 0.367 0.221 1.976 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.225 0.231 0.237
39 11.172 0.337 0.235 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
40 11.219 0.415 0.194 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.234
41 11.172 0.336 0.235 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
42 11.219 0.415 0.194 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
43 11.195 0.374 0.216 1.976 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
44 11.200 0.369 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.237 0.231 0.229
45 11.206 0.377 0.218 1.978 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.231 0.240
46 11.181 0.347 0.232 1.978 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.229 0.227
47 11.193 0.370 0.218 1.976 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.203 0.372 0.219 1.978 1.979 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.237 0.232 0.229
61 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.229
62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.232 0.234
63 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 0.232 0.232 0.230
64 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.173 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.230
66 11.164 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
67 11.166 0.333 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 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 0.231 0.233 0.228
70 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 0.230 0.229 0.230
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.228
72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 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 0.227 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 = 334 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.46328817 0.42533985 0.38241042 2 1 O
0.48717859 0.91252890 0.37792272 2 2 O
0.97125663 0.18189081 0.38283910 2 3 O
0.98344275 0.66464425 0.38009853 2 4 O
0.66414538 0.18174833 0.38282791 2 5 O
0.65206927 0.66470522 0.38018225 2 6 O
0.81771049 0.39926056 0.38413279 2 7 O
0.81768391 0.91733135 0.37868590 2 8 O
0.17206534 0.42514076 0.38241736 2 9 O
0.14835063 0.91241277 0.37799325 2 10 O
0.31783017 0.16644360 0.38059185 2 11 O
0.31776843 0.64895147 0.38205284 2 12 O
0.62593867 0.34995483 0.36611703 3 13 Zn
0.65358927 0.83249564 0.36718674 3 14 Zn
1.00968444 0.35049482 0.36615448 3 15 Zn
0.98185319 0.83272768 0.36731883 3 16 Zn
0.31779386 0.30958529 0.36119166 3 17 Zn
0.31782597 0.83957886 0.36855382 3 18 Zn
0.47971000 0.07890543 0.36892873 3 19 Zn
0.49877499 0.60801814 0.36096979 3 20 Zn
0.15575945 0.07897465 0.36907945 3 21 Zn
0.13662472 0.60789955 0.36107355 3 22 Zn
0.81759617 0.06488836 0.36182276 3 23 Zn
0.81750613 0.59153958 0.36736021 3 24 Zn
0.64860313 0.33075134 0.32580320 2 25 O
0.65130887 0.82790580 0.32274064 2 26 O
0.98678858 0.33080753 0.32582316 2 27 O
0.98419881 0.82826389 0.32283430 2 28 O
0.31772860 0.33051893 0.32154970 2 29 O
0.31774842 0.82795162 0.32501090 2 30 O
0.48551858 0.08504669 0.32456774 2 31 O
0.48263847 0.58001217 0.32150048 2 32 O
0.14990251 0.08501884 0.32462018 2 33 O
0.15315680 0.57985417 0.32158764 2 34 O
0.81777571 0.08733854 0.32122649 2 35 O
0.81729593 0.57715572 0.32417061 2 36 O
0.81771058 0.41066779 0.30981459 3 37 Zn
0.81771204 0.91212089 0.30927013 3 38 Zn
0.14914122 0.41184093 0.30822653 3 39 Zn
0.15107377 0.91383729 0.31021539 3 40 Zn
0.48623865 0.41183087 0.30824097 3 41 Zn
0.48432798 0.91377211 0.31024400 3 42 Zn
0.64829445 0.16479123 0.30815977 3 43 Zn
0.65368900 0.66361305 0.30772680 3 44 Zn
0.31753594 0.16025587 0.30790574 3 45 Zn
0.31771005 0.67077659 0.30711924 3 46 Zn
0.98728750 0.16472841 0.30837128 3 47 Zn
0.98158583 0.66357915 0.30828536 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
0.31813553 0.50075220 0.39385724 1 133 Al
0.81757686 0.24702101 0.39335394 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 -4.6406 D
Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.4749 -118089.5702 -118089.5702 0.0169 -4.1280
Dipole moment in unit cell = 0.0000 -0.0000 -4.9952 D
Electric field for dipole correction = -0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 2 -118089.4856 -118089.4620 -118089.4620 0.0110 -4.1144
Dipole moment in unit cell = 0.0000 -0.0000 -4.7868 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 3 -118089.4710 -118089.5259 -118089.5259 0.0095 -4.1223
Dipole moment in unit cell = 0.0000 -0.0000 -4.6832 D
Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 4 -118089.4710 -118089.5006 -118089.5006 0.0052 -4.1320
Dipole moment in unit cell = 0.0000 -0.0000 -4.6323 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 5 -118089.4717 -118089.4851 -118089.4851 0.0025 -4.1368
Dipole moment in unit cell = 0.0000 -0.0000 -4.7016 D
Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 6 -118089.4709 -118089.4726 -118089.4726 0.0006 -4.1246
Dipole moment in unit cell = 0.0000 -0.0000 -4.7050 D
Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 7 -118089.4709 -118089.4721 -118089.4721 0.0006 -4.1243
Dipole moment in unit cell = 0.0000 -0.0000 -4.6896 D
Electric field for dipole correction = -0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 8 -118089.4710 -118089.4707 -118089.4708 0.0004 -4.1283
Dipole moment in unit cell = 0.0000 -0.0000 -4.6957 D
Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: E_KS(eV) = -118089.4706
siesta: Atomic forces (eV/Ang):
1 -0.184882 0.113666 0.036788
2 0.129405 0.305085 0.093843
3 0.013938 -0.182745 -0.051018
4 -0.097566 -0.078945 0.086781
5 -0.034597 -0.187303 -0.048483
6 0.002680 -0.089122 0.056763
7 -0.008078 -0.215698 0.033003
8 -0.019793 -0.160381 0.132773
9 0.354412 0.208262 0.098503
10 -0.095295 0.326481 0.092090
11 0.005681 -0.160707 0.244352
12 0.003463 -0.271915 0.165314
13 0.125198 -0.006055 -0.297391
14 -0.023224 -0.287333 0.263044
15 -0.176778 -0.035661 -0.302178
16 0.043040 -0.275154 0.225423
17 -0.021207 0.248810 0.211955
18 -0.030809 -0.264029 0.022345
19 0.235448 -0.305062 0.093529
20 -0.017874 -0.088619 0.193760
21 -0.240850 -0.327340 0.122065
22 0.091613 -0.118200 0.164653
23 0.013648 0.039823 -0.562606
24 0.026261 -0.226644 0.249521
25 -0.036159 0.108417 -0.198318
26 0.015122 0.066213 0.117211
27 0.037798 0.133028 -0.177710
28 -0.022221 0.074687 0.132103
29 -0.003932 0.010413 -0.073472
30 -0.008419 0.083335 -0.071880
31 -0.022599 -0.006887 0.036681
32 -0.069732 -0.015024 -0.217146
33 0.054130 -0.027055 0.064289
34 0.068198 -0.015093 -0.208459
35 -0.037073 -0.291014 0.256301
36 -0.002571 -0.083571 -0.029598
37 0.002514 0.354715 -0.126443
38 0.003881 -0.060432 -0.015330
39 0.076539 0.206881 0.016595
40 0.030511 -0.028062 0.141429
41 -0.075940 0.213117 0.022980
42 -0.017294 -0.019098 0.139837
43 -0.142655 -0.089383 -0.051731
44 0.065947 -0.020934 0.038796
45 0.023092 -0.112023 0.043613
46 -0.001643 -0.054233 0.206086
47 0.142878 -0.070883 -0.016277
48 -0.065444 -0.023326 -0.006999
49 -0.007014 -0.146724 0.774536
50 -0.006406 0.065135 0.184333
51 -0.042674 -0.056873 0.096000
52 0.069167 0.060108 0.559884
53 0.049887 -0.055128 0.094171
54 -0.061020 0.048355 0.560158
55 -0.035626 0.192200 0.547313
56 0.007003 -0.133576 0.253432
57 0.028868 0.186842 0.498369
58 -0.020320 -0.150820 0.312745
59 0.001103 0.068773 0.412785
60 0.007325 -0.053818 0.042409
61 -0.003791 -0.129074 -0.023802
62 0.018340 0.110078 -0.099584
63 -0.002250 -0.134648 -0.090495
64 0.044368 0.111467 -0.121482
65 0.014647 -0.136166 -0.083340
66 -0.056495 0.121998 -0.097412
67 -0.005132 -0.099837 -0.270656
68 -0.004268 0.134742 -0.172706
69 -0.026562 -0.080771 -0.334801
70 0.002880 0.046903 -0.060539
71 0.035368 -0.071787 -0.347103
72 0.004080 0.079704 -0.079415
73 -0.000304 0.043631 0.031608
74 -0.004739 -0.030807 0.039644
75 0.004542 0.041429 0.029267
76 -0.005810 -0.024842 0.069253
77 0.000232 0.040877 0.022503
78 0.015408 -0.028543 0.053264
79 0.001515 0.015773 0.131264
80 0.001666 -0.019954 0.034033
81 0.003439 0.012793 0.107797
82 0.003427 -0.009825 0.025548
83 -0.002282 0.012111 0.115749
84 -0.003545 -0.015698 0.038754
85 0.001596 0.008798 0.043932
86 -0.004347 0.066440 0.060902
87 -0.003117 0.006482 0.049686
88 -0.006093 0.067667 0.046756
89 -0.000600 0.006721 0.048604
90 0.007455 0.064836 0.060267
91 -0.005592 -0.000617 -0.158286
92 -0.003573 -0.034580 -0.120255
93 0.001573 0.001711 -0.158344
94 0.003227 -0.038164 -0.119633
95 0.003089 -0.005146 -0.167667
96 -0.000187 -0.029345 -0.118233
97 0.000536 0.031848 0.173384
98 0.001574 0.012437 0.168750
99 -0.000230 0.031233 0.172000
100 0.001262 0.013322 0.167188
101 0.000229 0.030123 0.172259
102 -0.001228 0.012915 0.168669
103 0.001832 -0.023679 0.036246
104 0.001706 -0.015837 0.019979
105 -0.002084 -0.023020 0.038406
106 -0.001052 -0.015422 0.017679
107 0.000663 -0.022235 0.038753
108 0.000574 -0.014644 0.020480
109 0.000475 -0.175286 -0.173282
110 0.000472 -0.158814 -0.176304
111 -0.000776 -0.174542 -0.173399
112 -0.000919 -0.158366 -0.175372
113 -0.000778 -0.173240 -0.174522
114 -0.000474 -0.160376 -0.174658
115 -0.001373 0.063538 -0.209312
116 -0.000951 0.072692 -0.201984
117 0.000906 0.063174 -0.208348
118 -0.000607 0.071084 -0.203443
119 0.000164 0.060853 -0.211246
120 -0.000309 0.072759 -0.202346
121 -0.000322 0.068676 -0.341498
122 -0.000278 0.064382 -0.340056
123 -0.000035 0.069287 -0.336328
124 0.000171 0.065550 -0.336768
125 0.000255 0.068063 -0.349487
126 0.000330 0.063052 -0.351482
127 -0.000038 -0.029693 -0.204194
128 0.000012 -0.030202 -0.206865
129 0.000034 -0.030621 -0.209215
130 -0.000056 -0.030668 -0.209020
131 0.000020 -0.028595 -0.195897
132 -0.000022 -0.028603 -0.195262
133 -0.119978 0.215811 -0.500226
134 0.049754 0.277770 0.331718
----------------------------------------
Tot 0.056680 -1.441440 -0.466397
----------------------------------------
Max 0.774536
Res 0.146793 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.562606 constrained
Stress-tensor-Voigt (kbar): -20.28 -18.19 -9.66 0.04 -0.46 0.01
(Free)E + p*V (eV/cell) -118036.3900
Target enthalpy (eV/cell) -118089.4706
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 0.502 0.035 0.209 0.239 0.216 0.110 0.068 0.104
0.135 0.102 0.069 0.108 0.142
134 2.118 0.517 0.036 0.207 0.252 0.194 0.126 0.075 0.123
0.153 0.109 0.068 0.114 0.146
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.798 -0.016 1.768 1.735 1.737 -0.097 -0.084 -0.098
0.006 0.004 0.004 0.006 0.007
2 6.796 1.841 -0.031 1.653 1.924 1.683 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.007
3 6.745 1.820 -0.020 1.727 1.738 1.719 -0.093 -0.080 -0.095
0.007 0.004 0.004 0.006 0.008
4 6.776 1.863 -0.036 1.695 1.853 1.656 -0.087 -0.134 -0.068
0.007 0.007 0.006 0.007 0.005
5 6.747 1.820 -0.020 1.727 1.739 1.721 -0.093 -0.080 -0.095
0.007 0.005 0.004 0.006 0.008
6 6.775 1.865 -0.036 1.695 1.852 1.656 -0.086 -0.134 -0.069
0.007 0.007 0.006 0.007 0.005
7 6.739 1.824 -0.021 1.743 1.744 1.693 -0.102 -0.083 -0.087
0.008 0.007 0.004 0.004 0.006
8 6.785 1.857 -0.035 1.643 1.869 1.710 -0.069 -0.137 -0.085
0.006 0.006 0.005 0.007 0.007
9 6.765 1.797 -0.016 1.767 1.736 1.733 -0.097 -0.084 -0.097
0.006 0.004 0.004 0.006 0.007
10 6.796 1.841 -0.031 1.653 1.925 1.682 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.787 1.860 -0.036 1.684 1.876 1.668 -0.074 -0.138 -0.083
0.006 0.006 0.006 0.007 0.006
12 6.762 1.825 -0.024 1.749 1.719 1.738 -0.106 -0.081 -0.091
0.009 0.008 0.004 0.004 0.007
25 6.803 1.856 -0.041 1.792 1.703 1.766 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.804 1.858 -0.041 1.737 1.780 1.745 -0.098 -0.111 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.804 1.856 -0.041 1.792 1.704 1.766 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.805 1.858 -0.042 1.736 1.782 1.746 -0.098 -0.111 -0.098
0.006 0.008 0.006 0.008 0.006
29 6.829 1.859 -0.046 1.800 1.728 1.768 -0.113 -0.097 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.799 1.859 -0.041 1.742 1.748 1.766 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.788 1.858 -0.039 1.760 1.739 1.741 -0.102 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.820 1.859 -0.045 1.770 1.729 1.787 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.789 1.858 -0.039 1.760 1.740 1.740 -0.102 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.820 1.859 -0.045 1.771 1.730 1.785 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.824 1.860 -0.046 1.785 1.740 1.765 -0.111 -0.102 -0.103
0.007 0.008 0.005 0.008 0.007
36 6.793 1.857 -0.040 1.750 1.739 1.759 -0.099 -0.104 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.818 1.854 -0.041 1.772 1.746 1.765 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.766 1.762 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.780 1.753 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.780 1.754 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.761 1.757 1.763 -0.103 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
55 6.823 1.855 -0.043 1.765 1.755 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.043 1.769 1.762 1.766 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.765 1.754 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.043 1.766 1.762 1.763 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.758 1.769 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.773 1.760 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.768 1.745 1.771 -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 1.771 -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 1.768 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 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 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 11.143 0.312 0.264 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.215 0.231 0.211
14 11.193 0.338 0.238 1.973 1.980 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.235 0.241
15 11.143 0.313 0.264 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.216 0.232 0.211
16 11.192 0.337 0.238 1.973 1.980 1.975 1.980 1.973 0.005
0.004 0.007 0.005 0.006 0.233 0.235 0.241
17 11.165 0.283 0.314 1.983 1.969 1.966 1.981 1.967 0.005
0.008 0.009 0.006 0.002 0.227 0.235 0.211
18 11.190 0.360 0.235 1.969 1.985 1.974 1.979 1.970 0.006
0.003 0.007 0.007 0.007 0.197 0.237 0.254
19 11.199 0.390 0.214 1.974 1.981 1.976 1.983 1.970 0.007
0.006 0.008 0.004 0.006 0.238 0.233 0.209
20 11.172 0.302 0.307 1.974 1.977 1.967 1.971 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.233
21 11.199 0.391 0.214 1.974 1.981 1.976 1.983 1.970 0.007
0.006 0.008 0.004 0.006 0.238 0.233 0.209
22 11.172 0.300 0.308 1.973 1.977 1.967 1.971 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.233
23 11.173 0.320 0.296 1.982 1.966 1.969 1.981 1.965 0.007
0.008 0.009 0.007 0.004 0.227 0.235 0.199
24 11.211 0.378 0.232 1.971 1.982 1.975 1.977 1.973 0.006
0.004 0.008 0.007 0.006 0.199 0.236 0.257
37 11.207 0.397 0.203 1.978 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.006 0.005 0.233 0.230 0.228
38 11.194 0.365 0.222 1.975 1.981 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.225 0.231 0.237
39 11.171 0.335 0.236 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
40 11.217 0.412 0.196 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.234
41 11.171 0.335 0.236 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
42 11.217 0.412 0.196 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.234
43 11.193 0.372 0.217 1.976 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
44 11.199 0.368 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.237 0.231 0.229
45 11.204 0.374 0.218 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.231 0.240
46 11.180 0.345 0.233 1.978 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.229 0.227
47 11.192 0.369 0.218 1.976 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.202 0.371 0.220 1.978 1.979 1.975 1.980 1.976 0.006
0.005 0.006 0.005 0.005 0.237 0.231 0.229
61 11.163 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.229
62 11.173 0.328 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.232 0.234
63 11.172 0.328 0.238 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.230
64 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.173 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.230
66 11.164 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.233
67 11.167 0.333 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 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 0.231 0.233 0.228
70 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.228
72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 0.227 0.229 0.228
93 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.228
94 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0487
* Maximum dynamic memory allocated = 335 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.46079836 0.42629536 0.38167105 2 1 O
0.48856329 0.91234321 0.37883723 2 2 O
0.97178370 0.18076730 0.38199577 2 3 O
0.98212004 0.66280537 0.38151972 2 4 O
0.66355039 0.18057197 0.38197727 2 5 O
0.65285371 0.66286401 0.38164290 2 6 O
0.81766800 0.39849254 0.38366633 2 7 O
0.81754985 0.91553016 0.37987678 2 8 O
0.17504255 0.42622897 0.38172095 2 9 O
0.14725414 0.91231188 0.37891370 2 10 O
0.31789811 0.16508736 0.38193211 2 11 O
0.31783463 0.64893332 0.38102422 2 12 O
0.62561595 0.35061980 0.36581916 3 13 Zn
0.65411554 0.82900570 0.36824469 3 14 Zn
1.00974520 0.35141163 0.36587544 3 15 Zn
0.98141035 0.82947581 0.36839007 3 16 Zn
0.31780132 0.30615490 0.36113062 3 17 Zn
0.31774492 0.83913917 0.36889613 3 18 Zn
0.48310866 0.07730011 0.37056282 3 19 Zn
0.50081700 0.61260109 0.36078402 3 20 Zn
0.15236260 0.07731992 0.37079841 3 21 Zn
0.13504921 0.61226919 0.36089187 3 22 Zn
0.81758180 0.06233513 0.36111312 3 23 Zn
0.81756149 0.58851505 0.36852951 3 24 Zn
0.64843387 0.33135412 0.32590236 2 25 O
0.65171573 0.82766630 0.32331734 2 26 O
0.98697373 0.33149223 0.32594963 2 27 O
0.98382214 0.82820989 0.32345996 2 28 O
0.31772281 0.33026637 0.32146010 2 29 O
0.31772356 0.82971712 0.32543073 2 30 O
0.48533487 0.08515516 0.32543208 2 31 O
0.48252925 0.58116963 0.32126859 2 32 O
0.15020323 0.08506806 0.32552493 2 33 O
0.15336791 0.58097763 0.32142657 2 34 O
0.81764151 0.08605827 0.32131039 2 35 O
0.81708942 0.57706412 0.32470054 2 36 O
0.81770758 0.41172207 0.30976795 3 37 Zn
0.81772926 0.91213209 0.30918792 3 38 Zn
0.14914226 0.41276240 0.30842188 3 39 Zn
0.15068163 0.91451206 0.31059878 3 40 Zn
0.48625181 0.41275742 0.30845495 3 41 Zn
0.48476816 0.91443698 0.31063633 3 42 Zn
0.64669031 0.16527458 0.30832092 3 43 Zn
0.65460256 0.66372823 0.30746636 3 44 Zn
0.31760641 0.15901053 0.30811146 3 45 Zn
0.31770881 0.67353915 0.30726305 3 46 Zn
0.98895723 0.16524106 0.30867977 3 47 Zn
0.98066296 0.66361647 0.30815736 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
0.31819336 0.50206936 0.39255726 1 133 Al
0.81748721 0.24610393 0.39302143 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 -4.5947 D
Electric field for dipole correction = -0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6197 -118089.0208 -118089.0208 0.0496 -4.2000
Dipole moment in unit cell = 0.0000 -0.0000 -5.5144 D
Electric field for dipole correction = -0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 2 -118089.7979 -118089.4474 -118089.4474 0.0363 -3.8837
Dipole moment in unit cell = 0.0000 -0.0000 -5.0105 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 3 -118089.5722 -118089.2618 -118089.2618 0.0175 -4.0575
Dipole moment in unit cell = 0.0000 -0.0000 -4.9679 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: 4 -118089.5683 -118089.3250 -118089.3250 0.0139 -4.0625
Dipole moment in unit cell = 0.0000 -0.0000 -4.7312 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 5 -118089.5643 -118089.4769 -118089.4769 0.0084 -4.1120
Dipole moment in unit cell = 0.0000 -0.0000 -4.7422 D
Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 6 -118089.5585 -118089.5287 -118089.5287 0.0022 -4.1244
Dipole moment in unit cell = 0.0000 -0.0000 -4.7481 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 7 -118089.5584 -118089.5352 -118089.5352 0.0026 -4.1260
Dipole moment in unit cell = 0.0000 -0.0000 -4.8440 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 8 -118089.5571 -118089.5462 -118089.5462 0.0011 -4.1109
Dipole moment in unit cell = 0.0000 -0.0000 -4.8451 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 9 -118089.5571 -118089.5467 -118089.5467 0.0011 -4.1102
Dipole moment in unit cell = 0.0000 -0.0000 -4.7909 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 10 -118089.5574 -118089.5521 -118089.5521 0.0005 -4.1147
Dipole moment in unit cell = 0.0000 -0.0000 -4.7934 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5535
siesta: Atomic forces (eV/Ang):
1 0.548945 -0.163777 -0.075008
2 -0.039676 -0.203096 0.002219
3 -0.280168 0.063574 0.188145
4 0.207306 -0.209271 -0.042801
5 0.257265 0.052809 0.191317
6 -0.145894 -0.228941 -0.028854
7 -0.005955 -0.289706 0.161758
8 0.002147 0.298868 -0.107670
9 -0.476965 -0.124135 -0.044303
10 0.021450 -0.201802 0.029356
11 -0.002460 -0.132773 0.006672
12 0.002912 0.201289 0.128171
13 -0.106778 0.073676 -0.041621
14 0.033228 0.068598 0.007083
15 0.066690 0.104218 -0.053409
16 -0.031616 -0.008089 0.024919
17 -0.014040 -0.006883 0.333921
18 0.019649 0.054965 0.246889
19 -0.047658 0.300870 -0.182240
20 0.253385 0.095653 0.046821
21 0.035915 0.323519 -0.125038
22 -0.227763 0.085565 0.128001
23 0.016514 -0.669347 0.194611
24 -0.029203 -0.150365 -0.034389
25 0.052190 0.086636 -0.435211
26 -0.020069 0.015758 0.104933
27 -0.047472 0.121832 -0.415744
28 0.013112 0.003446 0.108061
29 -0.006249 -0.025070 -0.018496
30 -0.005667 0.014095 -0.043298
31 0.018770 -0.000840 -0.035309
32 -0.000659 0.076134 -0.041993
33 0.012974 -0.020165 -0.007426
34 -0.002758 0.063008 -0.080571
35 -0.018108 -0.002379 -0.136358
36 0.011979 -0.011293 0.009218
37 -0.001489 0.179330 -0.084791
38 0.000520 -0.195611 0.071386
39 0.157429 0.063122 0.005861
40 -0.025228 0.007657 0.223341
41 -0.157459 0.070316 0.013118
42 0.026419 0.005671 0.220061
43 -0.145445 -0.158783 0.063296
44 0.092339 0.021698 0.233140
45 0.011595 -0.095427 0.122640
46 0.001320 -0.418015 0.074900
47 0.153429 -0.141265 0.044429
48 -0.098817 0.038350 0.040100
49 -0.007576 -0.117242 0.784774
50 -0.007410 0.035746 0.189661
51 -0.063073 -0.046449 0.160834
52 0.053194 0.048527 0.673298
53 0.070907 -0.047222 0.159680
54 -0.043757 0.037516 0.672626
55 -0.035526 0.184130 0.622149
56 0.038486 -0.120472 0.198929
57 0.028219 0.178156 0.610032
58 -0.053214 -0.139584 0.309778
59 0.002723 0.034422 0.487304
60 0.006957 -0.024772 0.104095
61 0.002587 -0.103782 -0.006718
62 0.023516 0.096140 -0.138925
63 -0.014182 -0.131262 -0.087172
64 0.008988 0.083338 -0.105144
65 0.019403 -0.128780 -0.075488
66 -0.026077 0.098429 -0.080632
67 -0.003963 -0.096637 -0.228839
68 -0.004815 0.138757 -0.170099
69 0.001345 -0.089889 -0.321534
70 0.025285 0.065040 -0.073072
71 0.006277 -0.072889 -0.335679
72 -0.017822 0.102969 -0.094786
73 -0.001337 0.039088 0.034246
74 -0.005431 -0.027471 0.050711
75 0.008150 0.039251 0.023070
76 -0.000303 -0.018930 0.069948
77 -0.002383 0.038233 0.014668
78 0.010618 -0.023180 0.053212
79 0.001562 0.016756 0.121300
80 0.001914 -0.019642 0.028833
81 -0.001871 0.015156 0.104527
82 -0.000700 -0.013264 0.031844
83 0.002957 0.013409 0.113744
84 0.000356 -0.019639 0.046097
85 0.005507 0.009206 0.046497
86 -0.000292 0.065860 0.055640
87 -0.003682 0.007609 0.054469
88 -0.006417 0.069311 0.048521
89 -0.003950 0.006971 0.049466
90 0.003722 0.064044 0.053767
91 -0.003046 -0.003900 -0.154959
92 0.000550 -0.030574 -0.119083
93 0.002033 -0.003967 -0.160372
94 0.003615 -0.035875 -0.123128
95 0.000075 -0.008489 -0.164315
96 -0.004709 -0.025715 -0.117329
97 0.000676 0.031406 0.171138
98 0.001682 0.012190 0.168618
99 -0.001158 0.030985 0.171399
100 0.000301 0.013562 0.168964
101 0.001033 0.029934 0.171853
102 -0.000354 0.013181 0.170601
103 0.001749 -0.022361 0.036784
104 0.001614 -0.016631 0.021582
105 -0.001365 -0.022038 0.037893
106 -0.000071 -0.016440 0.017563
107 0.000038 -0.021269 0.038013
108 -0.000301 -0.015715 0.020104
109 -0.000293 -0.174609 -0.172563
110 -0.000328 -0.159482 -0.176647
111 -0.000099 -0.173934 -0.172566
112 -0.000193 -0.159098 -0.175668
113 -0.000683 -0.172050 -0.174484
114 -0.000399 -0.160855 -0.175719
115 -0.000791 0.063096 -0.209193
116 -0.000174 0.073094 -0.202518
117 0.000410 0.062751 -0.208345
118 -0.001293 0.071490 -0.204074
119 0.000077 0.060160 -0.210452
120 -0.000398 0.072982 -0.201933
121 -0.000077 0.068876 -0.341387
122 -0.000012 0.064318 -0.339623
123 -0.000062 0.069449 -0.336081
124 0.000159 0.065564 -0.336143
125 0.000054 0.068211 -0.349406
126 0.000096 0.063012 -0.351066
127 -0.000011 -0.029707 -0.204583
128 0.000038 -0.030298 -0.207207
129 0.000031 -0.030601 -0.209598
130 -0.000057 -0.030715 -0.209347
131 -0.000005 -0.028615 -0.196287
132 -0.000046 -0.028705 -0.195605
133 -0.059547 0.235770 -0.100454
134 0.056631 -0.017507 0.065935
----------------------------------------
Tot 0.094169 -0.968537 0.005784
----------------------------------------
Max 0.784774
Res 0.149813 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.669347 constrained
Stress-tensor-Voigt (kbar): -19.31 -17.81 -8.96 0.02 -0.43 -0.03
(Free)E + p*V (eV/cell) -118038.7318
Target enthalpy (eV/cell) -118089.5535
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 1.994 0.462 0.037 0.202 0.239 0.212 0.107 0.070 0.102
0.135 0.104 0.065 0.113 0.146
134 2.117 0.532 0.034 0.208 0.249 0.195 0.123 0.074 0.124
0.151 0.107 0.067 0.111 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.780 1.799 -0.018 1.767 1.742 1.750 -0.099 -0.084 -0.103
0.006 0.004 0.004 0.006 0.006
2 6.794 1.841 -0.030 1.650 1.923 1.686 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.744 1.818 -0.019 1.726 1.744 1.714 -0.093 -0.081 -0.093
0.006 0.004 0.003 0.006 0.008
4 6.771 1.869 -0.037 1.698 1.835 1.660 -0.086 -0.131 -0.069
0.007 0.007 0.006 0.007 0.005
5 6.745 1.819 -0.020 1.726 1.744 1.715 -0.093 -0.081 -0.093
0.006 0.005 0.004 0.006 0.008
6 6.771 1.871 -0.038 1.699 1.832 1.661 -0.086 -0.131 -0.070
0.007 0.007 0.006 0.007 0.005
7 6.746 1.823 -0.022 1.742 1.752 1.697 -0.102 -0.084 -0.089
0.008 0.007 0.004 0.004 0.006
8 6.775 1.861 -0.035 1.641 1.858 1.709 -0.071 -0.136 -0.084
0.005 0.006 0.005 0.007 0.007
9 6.778 1.799 -0.018 1.767 1.742 1.748 -0.099 -0.084 -0.102
0.006 0.004 0.004 0.005 0.006
10 6.796 1.841 -0.031 1.650 1.924 1.686 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.775 1.862 -0.035 1.685 1.864 1.664 -0.075 -0.136 -0.083
0.005 0.006 0.005 0.007 0.006
12 6.784 1.827 -0.028 1.771 1.735 1.738 -0.114 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.807 1.857 -0.042 1.792 1.705 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.795 1.858 -0.040 1.735 1.771 1.742 -0.098 -0.109 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.807 1.857 -0.042 1.791 1.706 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
28 6.796 1.858 -0.040 1.733 1.772 1.743 -0.097 -0.109 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.827 1.859 -0.046 1.798 1.730 1.766 -0.113 -0.098 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.801 1.860 -0.042 1.745 1.746 1.767 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.781 1.860 -0.038 1.754 1.735 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.859 -0.045 1.767 1.730 1.786 -0.105 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.781 1.860 -0.038 1.754 1.736 1.736 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.859 -0.045 1.768 1.731 1.785 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.825 1.861 -0.047 1.785 1.736 1.771 -0.111 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
36 6.786 1.857 -0.038 1.747 1.732 1.757 -0.097 -0.103 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.818 1.854 -0.042 1.772 1.744 1.766 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.827 1.855 -0.043 1.768 1.760 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.760 1.755 1.761 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.754 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.764 1.753 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.829 1.856 -0.044 1.771 1.760 1.768 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.753 1.769 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.767 1.760 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.043 1.766 1.757 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 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 1.746 1.771 -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 1.768 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.136 0.307 0.265 1.973 1.980 1.969 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.211
14 11.203 0.344 0.238 1.973 1.979 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.236 0.244
15 11.137 0.309 0.264 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.211
16 11.202 0.344 0.238 1.973 1.979 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.236 0.243
17 11.171 0.297 0.308 1.982 1.968 1.966 1.981 1.968 0.005
0.008 0.009 0.006 0.002 0.227 0.235 0.208
18 11.193 0.364 0.230 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.007 0.007 0.007 0.196 0.236 0.256
19 11.196 0.390 0.212 1.974 1.981 1.975 1.984 1.969 0.007
0.006 0.008 0.004 0.007 0.237 0.232 0.210
20 11.178 0.304 0.309 1.975 1.977 1.968 1.970 1.974 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.232
21 11.196 0.391 0.212 1.974 1.981 1.975 1.984 1.969 0.008
0.006 0.008 0.004 0.007 0.237 0.232 0.210
22 11.178 0.302 0.310 1.975 1.977 1.968 1.970 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.233
23 11.174 0.325 0.295 1.982 1.966 1.967 1.981 1.967 0.007
0.008 0.009 0.007 0.004 0.228 0.232 0.197
24 11.211 0.376 0.231 1.971 1.982 1.976 1.977 1.974 0.006
0.004 0.008 0.006 0.006 0.200 0.237 0.257
37 11.210 0.399 0.202 1.979 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.233 0.230 0.228
38 11.196 0.366 0.221 1.976 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.232 0.237
39 11.171 0.336 0.234 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.224 0.423 0.191 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.234
41 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
42 11.225 0.424 0.190 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.234
43 11.200 0.383 0.212 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
44 11.205 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.232 0.230
45 11.212 0.384 0.215 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.232 0.241
46 11.180 0.347 0.232 1.977 1.977 1.973 1.980 1.977 0.005
0.006 0.007 0.005 0.005 0.233 0.229 0.227
47 11.199 0.381 0.212 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.209 0.378 0.217 1.978 1.979 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.238 0.232 0.230
61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.227 0.230
62 11.174 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.233 0.233
63 11.174 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.230
64 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.175 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.233 0.228
70 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 0.229 0.229 0.230
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.228
72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 = 337 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.46118487 0.42614703 0.38178583 2 1 O
0.48834834 0.91237203 0.37869527 2 2 O
0.97170188 0.18094171 0.38212669 2 3 O
0.98232537 0.66309083 0.38129910 2 4 O
0.66364275 0.18075459 0.38210933 2 5 O
0.65273193 0.66314984 0.38141615 2 6 O
0.81767460 0.39861176 0.38373874 2 7 O
0.81757066 0.91580977 0.37969191 2 8 O
0.17458038 0.42606004 0.38182906 2 9 O
0.14742436 0.91232754 0.37877082 2 10 O
0.31788756 0.16529790 0.38172405 2 11 O
0.31782435 0.64893614 0.38118390 2 12 O
0.62566605 0.35051657 0.36586540 3 13 Zn
0.65403385 0.82954747 0.36808046 3 14 Zn
1.00973577 0.35126931 0.36591876 3 15 Zn
0.98147909 0.82998062 0.36822377 3 16 Zn
0.31780016 0.30668743 0.36114010 3 17 Zn
0.31775750 0.83920742 0.36884299 3 18 Zn
0.48258106 0.07754932 0.37030915 3 19 Zn
0.50050001 0.61188964 0.36081286 3 20 Zn
0.15288992 0.07757680 0.37053156 3 21 Zn
0.13529379 0.61159086 0.36092007 3 22 Zn
0.81758403 0.06273149 0.36122328 3 23 Zn
0.81755289 0.58898457 0.36834799 3 24 Zn
0.64846014 0.33126055 0.32588697 2 25 O
0.65165257 0.82770348 0.32322781 2 26 O
0.98694499 0.33138594 0.32593000 2 27 O
0.98388061 0.82821828 0.32336283 2 28 O
0.31772371 0.33030558 0.32147401 2 29 O
0.31772742 0.82944305 0.32536556 2 30 O
0.48536339 0.08513832 0.32529790 2 31 O
0.48254621 0.58098995 0.32130459 2 32 O
0.15015655 0.08506042 0.32538448 2 33 O
0.15333514 0.58080323 0.32145158 2 34 O
0.81766234 0.08625701 0.32129737 2 35 O
0.81712148 0.57707834 0.32461828 2 36 O
0.81770805 0.41155840 0.30977519 3 37 Zn
0.81772659 0.91213035 0.30920068 3 38 Zn
0.14914210 0.41261935 0.30839156 3 39 Zn
0.15074251 0.91440731 0.31053926 3 40 Zn
0.48624977 0.41261358 0.30842173 3 41 Zn
0.48469983 0.91433377 0.31057543 3 42 Zn
0.64693933 0.16519955 0.30829590 3 43 Zn
0.65446074 0.66371035 0.30750679 3 44 Zn
0.31759547 0.15920386 0.30807953 3 45 Zn
0.31770900 0.67311030 0.30724073 3 46 Zn
0.98869803 0.16516148 0.30863188 3 47 Zn
0.98080622 0.66361068 0.30817723 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
0.31818438 0.50186489 0.39275907 1 133 Al
0.81750113 0.24624630 0.39307305 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 -4.7577 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.5643 -118089.6377 -118089.6377 0.0273 -4.1088
Dipole moment in unit cell = 0.0000 -0.0000 -4.8995 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 2 -118089.5681 -118089.5591 -118089.5591 0.0082 -4.1245
Dipole moment in unit cell = 0.0000 -0.0000 -4.8479 D
Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 3 -118089.5638 -118089.5864 -118089.5864 0.0093 -4.1191
Dipole moment in unit cell = 0.0000 -0.0000 -4.7570 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 4 -118089.5630 -118089.5664 -118089.5664 0.0017 -4.1226
Dipole moment in unit cell = 0.0000 -0.0000 -4.7560 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 5 -118089.5630 -118089.5651 -118089.5651 0.0014 -4.1224
Dipole moment in unit cell = 0.0000 -0.0000 -4.7990 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 6 -118089.5624 -118089.5622 -118089.5622 0.0004 -4.1125
Dipole moment in unit cell = 0.0000 -0.0000 -4.7823 D
Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5621
siesta: Atomic forces (eV/Ang):
1 0.423686 -0.119303 -0.053239
2 -0.014715 -0.123811 0.006794
3 -0.234023 0.027699 0.149619
4 0.160428 -0.195435 -0.037432
5 0.212188 0.017237 0.154216
6 -0.121011 -0.213122 -0.025036
7 -0.006581 -0.275361 0.145812
8 -0.000176 0.232234 -0.061185
9 -0.342508 -0.068795 -0.017982
10 0.003975 -0.119963 0.028194
11 -0.001685 -0.141121 0.047536
12 0.003268 0.126985 0.142428
13 -0.066849 0.054436 -0.092176
14 0.026794 -0.046604 0.017387
15 0.027807 0.080880 -0.101807
16 -0.025921 -0.107437 0.005406
17 -0.021392 0.086203 0.315804
18 0.012294 0.003855 0.216744
19 0.034179 0.217629 -0.215730
20 0.213045 0.053795 0.075888
21 -0.047044 0.230883 -0.195051
22 -0.171932 0.028755 0.139612
23 0.008867 -0.590222 0.086379
24 -0.025628 -0.207442 -0.058053
25 0.039076 0.090105 -0.396614
26 -0.015153 0.024749 0.106228
27 -0.034656 0.124296 -0.376337
28 0.007635 0.014543 0.113043
29 -0.005759 -0.018327 -0.026248
30 -0.006089 0.024244 -0.046403
31 0.010129 -0.000240 -0.021310
32 -0.012646 0.061117 -0.067861
33 0.020558 -0.019845 0.009278
34 0.009287 0.050249 -0.100020
35 -0.020776 -0.045210 -0.073345
36 0.009466 -0.022857 0.001977
37 -0.000873 0.208217 -0.092417
38 0.001087 -0.174390 0.058910
39 0.143900 0.082318 0.008356
40 -0.017933 -0.007834 0.221606
41 -0.143749 0.089694 0.011425
42 0.019979 -0.008164 0.217107
43 -0.129583 -0.152031 0.043734
44 0.086993 0.014479 0.199470
45 0.010840 -0.096365 0.108741
46 0.000685 -0.390952 0.092557
47 0.143630 -0.129408 0.045464
48 -0.087246 0.028716 0.036493
49 -0.007507 -0.121390 0.783226
50 -0.007284 0.040023 0.188608
51 -0.059600 -0.047539 0.151682
52 0.055427 0.049912 0.657045
53 0.067378 -0.047953 0.150551
54 -0.046172 0.038808 0.656622
55 -0.035434 0.185391 0.610408
56 0.033698 -0.122497 0.207491
57 0.028217 0.179454 0.593102
58 -0.048253 -0.141298 0.310158
59 0.002467 0.039676 0.475729
60 0.007013 -0.029260 0.095326
61 0.001579 -0.107627 -0.008963
62 0.022625 0.098313 -0.132991
63 -0.012456 -0.131718 -0.087867
64 0.014631 0.087601 -0.107848
65 0.018789 -0.129877 -0.076884
66 -0.030947 0.101991 -0.083414
67 -0.004149 -0.097421 -0.235215
68 -0.004747 0.138525 -0.170482
69 -0.003033 -0.088670 -0.323568
70 0.021881 0.062377 -0.071114
71 0.010847 -0.072907 -0.337460
72 -0.014482 0.099504 -0.092436
73 -0.001164 0.039799 0.034547
74 -0.005290 -0.027827 0.049518
75 0.007621 0.039546 0.024541
76 -0.001122 -0.019690 0.070467
77 -0.002010 0.038606 0.016421
78 0.011343 -0.023833 0.053837
79 0.001564 0.016566 0.123391
80 0.001870 -0.019744 0.030318
81 -0.001088 0.014682 0.105614
82 -0.000049 -0.012823 0.031613
83 0.002221 0.013132 0.114643
84 -0.000280 -0.019099 0.045688
85 0.004918 0.009133 0.046038
86 -0.000894 0.065883 0.056334
87 -0.003594 0.007449 0.053680
88 -0.006361 0.069014 0.048168
89 -0.003453 0.006924 0.049266
90 0.004271 0.064098 0.054653
91 -0.003415 -0.003395 -0.155718
92 -0.000039 -0.031132 -0.119542
93 0.001960 -0.003104 -0.160319
94 0.003558 -0.036160 -0.122890
95 0.000514 -0.007972 -0.165074
96 -0.004057 -0.026222 -0.117743
97 0.000674 0.031531 0.171627
98 0.001663 0.012323 0.168826
99 -0.001021 0.031081 0.171636
100 0.000428 0.013615 0.168905
101 0.000912 0.030019 0.172060
102 -0.000463 0.013253 0.170517
103 0.001770 -0.022623 0.036827
104 0.001619 -0.016631 0.021539
105 -0.001463 -0.022275 0.038085
106 -0.000220 -0.016399 0.017750
107 0.000136 -0.021493 0.038250
108 -0.000187 -0.015680 0.020340
109 -0.000180 -0.174629 -0.172891
110 -0.000214 -0.159335 -0.176815
111 -0.000193 -0.173949 -0.172913
112 -0.000293 -0.158944 -0.175841
113 -0.000696 -0.172150 -0.174701
114 -0.000410 -0.160739 -0.175789
115 -0.000876 0.063138 -0.209370
116 -0.000285 0.073019 -0.202619
117 0.000482 0.062792 -0.208504
118 -0.001201 0.071418 -0.204160
119 0.000091 0.060235 -0.210731
120 -0.000388 0.072934 -0.202170
121 -0.000120 0.069085 -0.339823
122 -0.000061 0.064582 -0.338083
123 -0.000054 0.069680 -0.334526
124 0.000156 0.065819 -0.334638
125 0.000082 0.068431 -0.347841
126 0.000141 0.063277 -0.349532
127 -0.000012 -0.029962 -0.206419
128 0.000036 -0.030550 -0.209049
129 0.000031 -0.030861 -0.211436
130 -0.000057 -0.030970 -0.211186
131 -0.000004 -0.028869 -0.198123
132 -0.000043 -0.028957 -0.197447
133 -0.070470 0.224620 -0.166999
134 0.055242 0.025393 0.104345
----------------------------------------
Tot 0.077929 -1.272437 -0.363780
----------------------------------------
Max 0.783226
Res 0.141957 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.590222 constrained
Stress-tensor-Voigt (kbar): -19.46 -17.86 -9.08 0.01 -0.43 -0.02
(Free)E + p*V (eV/cell) -118038.3969
Target enthalpy (eV/cell) -118089.5621
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 0.468 0.037 0.203 0.239 0.213 0.108 0.070 0.102
0.135 0.103 0.066 0.112 0.145
134 2.118 0.529 0.034 0.208 0.249 0.194 0.124 0.074 0.124
0.151 0.107 0.068 0.112 0.144
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.778 1.799 -0.018 1.767 1.741 1.748 -0.098 -0.084 -0.102
0.006 0.004 0.004 0.006 0.006
2 6.795 1.841 -0.031 1.650 1.923 1.686 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.744 1.818 -0.019 1.726 1.743 1.715 -0.093 -0.081 -0.093
0.006 0.004 0.004 0.006 0.008
4 6.772 1.868 -0.037 1.698 1.838 1.660 -0.086 -0.132 -0.069
0.007 0.007 0.006 0.007 0.005
5 6.745 1.819 -0.020 1.726 1.743 1.716 -0.093 -0.081 -0.093
0.006 0.005 0.004 0.006 0.008
6 6.772 1.870 -0.038 1.698 1.835 1.660 -0.086 -0.131 -0.070
0.007 0.007 0.006 0.007 0.005
7 6.745 1.823 -0.022 1.742 1.751 1.696 -0.102 -0.084 -0.089
0.008 0.007 0.004 0.004 0.006
8 6.777 1.861 -0.035 1.642 1.860 1.709 -0.070 -0.136 -0.084
0.005 0.006 0.005 0.007 0.007
9 6.776 1.798 -0.018 1.767 1.741 1.745 -0.098 -0.084 -0.101
0.006 0.004 0.004 0.005 0.006
10 6.796 1.841 -0.031 1.651 1.924 1.686 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
11 6.777 1.862 -0.035 1.685 1.866 1.664 -0.075 -0.137 -0.083
0.005 0.006 0.005 0.007 0.006
12 6.781 1.827 -0.027 1.768 1.733 1.738 -0.112 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.807 1.857 -0.042 1.792 1.705 1.768 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.796 1.858 -0.040 1.735 1.772 1.743 -0.098 -0.110 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.807 1.857 -0.042 1.791 1.706 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
28 6.797 1.858 -0.040 1.734 1.774 1.743 -0.097 -0.110 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.827 1.859 -0.046 1.798 1.730 1.766 -0.113 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.801 1.860 -0.042 1.745 1.746 1.767 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.782 1.859 -0.038 1.755 1.736 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.859 -0.045 1.767 1.730 1.786 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.782 1.860 -0.038 1.755 1.737 1.736 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.859 -0.045 1.768 1.731 1.785 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.825 1.861 -0.047 1.785 1.737 1.770 -0.111 -0.100 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.787 1.857 -0.039 1.747 1.733 1.758 -0.097 -0.103 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.818 1.854 -0.042 1.772 1.745 1.766 -0.105 -0.102 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.827 1.855 -0.043 1.768 1.761 1.768 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.760 1.756 1.761 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.764 1.753 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.829 1.856 -0.044 1.770 1.761 1.767 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.753 1.769 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.767 1.761 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.766 1.757 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 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
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.772 1.763 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 1.746 1.771 -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 1.768 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.137 0.308 0.265 1.973 1.980 1.969 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.211
14 11.201 0.343 0.238 1.973 1.979 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.234 0.236 0.243
15 11.138 0.309 0.264 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.211
16 11.201 0.343 0.238 1.973 1.979 1.975 1.980 1.974 0.005
0.004 0.007 0.005 0.006 0.233 0.236 0.243
17 11.170 0.295 0.309 1.982 1.968 1.966 1.981 1.968 0.005
0.008 0.009 0.006 0.002 0.227 0.235 0.209
18 11.192 0.364 0.231 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.007 0.007 0.007 0.197 0.236 0.256
19 11.197 0.390 0.213 1.974 1.981 1.975 1.984 1.969 0.007
0.006 0.008 0.004 0.007 0.237 0.232 0.210
20 11.176 0.303 0.309 1.975 1.977 1.968 1.970 1.974 0.004
0.006 0.009 0.008 0.005 0.203 0.233 0.232
21 11.197 0.391 0.212 1.974 1.981 1.975 1.984 1.969 0.007
0.006 0.008 0.004 0.007 0.237 0.232 0.210
22 11.176 0.302 0.310 1.975 1.977 1.968 1.970 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.233
23 11.174 0.324 0.296 1.982 1.966 1.967 1.981 1.967 0.007
0.008 0.009 0.007 0.004 0.228 0.233 0.197
24 11.211 0.377 0.231 1.971 1.982 1.976 1.977 1.974 0.006
0.004 0.008 0.006 0.006 0.200 0.237 0.257
37 11.209 0.399 0.202 1.979 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.233 0.230 0.228
38 11.196 0.366 0.221 1.976 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.226 0.232 0.237
39 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.223 0.421 0.191 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
41 11.171 0.336 0.235 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.228
42 11.224 0.422 0.191 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.234
43 11.198 0.381 0.212 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
44 11.205 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.232 0.229
45 11.211 0.382 0.216 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.231 0.240
46 11.180 0.346 0.232 1.977 1.978 1.973 1.980 1.977 0.005
0.006 0.007 0.005 0.005 0.233 0.229 0.227
47 11.197 0.379 0.213 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
48 11.208 0.377 0.217 1.978 1.979 1.975 1.979 1.976 0.006
0.005 0.006 0.005 0.005 0.238 0.232 0.230
61 11.162 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.227 0.229
62 11.173 0.327 0.239 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.233 0.233
63 11.173 0.330 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.230
64 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.174 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.233 0.228
70 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
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.228
72 11.173 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 9. Mean atomic displacement = 0.0412
* Maximum dynamic memory allocated = 338 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.46277133 0.42601765 0.38115236 2 1 O
0.48925285 0.91136752 0.37938235 2 2 O
0.97019865 0.18030526 0.38174765 2 3 O
0.98264522 0.66036263 0.38228848 2 4 O
0.66491917 0.18000579 0.38173240 2 5 O
0.65233301 0.66029602 0.38245495 2 6 O
0.81758996 0.39611526 0.38363206 2 7 O
0.81747014 0.91610510 0.38047227 2 8 O
0.17401077 0.42638253 0.38128493 2 9 O
0.14664601 0.91141267 0.37949723 2 10 O
0.31792416 0.16330690 0.38279237 2 11 O
0.31789971 0.64981221 0.38065617 2 12 O
0.62488681 0.35138941 0.36549470 3 13 Zn
0.65463957 0.82664135 0.36889086 3 14 Zn
1.01000559 0.35251353 0.36554624 3 15 Zn
0.98094210 0.82682437 0.36902444 3 16 Zn
0.31763265 0.30475559 0.36161070 3 17 Zn
0.31779702 0.83890941 0.36944997 3 18 Zn
0.48536970 0.07788712 0.37116472 3 19 Zn
0.50373256 0.61565405 0.36079948 3 20 Zn
0.14999855 0.07797092 0.37148364 3 21 Zn
0.13273858 0.61502221 0.36101378 3 22 Zn
0.81764513 0.05670990 0.36083980 3 23 Zn
0.81738653 0.58529586 0.36911751 3 24 Zn
0.64865109 0.33233726 0.32531257 2 25 O
0.65183075 0.82769982 0.32382757 2 26 O
0.98680154 0.33276271 0.32540890 2 27 O
0.98366394 0.82828023 0.32400991 2 28 O
0.31767285 0.32999052 0.32136491 2 29 O
0.31765980 0.83091789 0.32560011 2 30 O
0.48530952 0.08521681 0.32590200 2 31 O
0.48236319 0.58227362 0.32102236 2 32 O
0.15054511 0.08495780 0.32606840 2 33 O
0.15356631 0.58198564 0.32116918 2 34 O
0.81739511 0.08499399 0.32123961 2 35 O
0.81704539 0.57685052 0.32501322 2 36 O
0.81769878 0.41379618 0.30958979 3 37 Zn
0.81774811 0.91091709 0.30923612 3 38 Zn
0.15030676 0.41387708 0.30854960 3 39 Zn
0.15030761 0.91485121 0.31118455 3 40 Zn
0.48509682 0.41392674 0.30859855 3 41 Zn
0.48518679 0.91476803 0.31121998 3 42 Zn
0.64470549 0.16449190 0.30848644 3 43 Zn
0.65583964 0.66389691 0.30764003 3 44 Zn
0.31773523 0.15760833 0.30840917 3 45 Zn
0.31771363 0.67241384 0.30749818 3 46 Zn
0.99109396 0.16463396 0.30893415 3 47 Zn
0.97941840 0.66383941 0.30814221 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
0.31765716 0.50441189 0.39152543 1 133 Al
0.81788167 0.24574628 0.39299767 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 -4.3413 D
Electric field for dipole correction = -0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6798 -118089.2218 -118089.2218 0.0417 -4.2498
Dipole moment in unit cell = 0.0000 -0.0000 -6.0398 D
Electric field for dipole correction = -0.000000 0.000000 0.001669 Ry/Bohr/e
siesta: 2 -118089.8116 -118089.5393 -118089.5393 0.0365 -3.8692
Dipole moment in unit cell = 0.0000 -0.0000 -5.1362 D
Electric field for dipole correction = -0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 3 -118089.6428 -118089.4100 -118089.4100 0.0167 -4.0676
Dipole moment in unit cell = 0.0000 -0.0000 -5.0143 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 4 -118089.6411 -118089.4530 -118089.4530 0.0128 -4.0785
Dipole moment in unit cell = 0.0000 -0.0000 -4.3390 D
Electric field for dipole correction = -0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 5 -118089.6389 -118089.5678 -118089.5678 0.0064 -4.1725
Dipole moment in unit cell = 0.0000 -0.0000 -4.5752 D
Electric field for dipole correction = -0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 6 -118089.6326 -118089.6012 -118089.6012 0.0029 -4.1562
Dipole moment in unit cell = 0.0000 -0.0000 -4.6837 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 7 -118089.6313 -118089.6130 -118089.6130 0.0026 -4.1494
Dipole moment in unit cell = 0.0000 -0.0000 -4.6342 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 8 -118089.6313 -118089.6214 -118089.6214 0.0017 -4.1559
Dipole moment in unit cell = 0.0000 -0.0000 -4.6347 D
Electric field for dipole correction = -0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 9 -118089.6313 -118089.6216 -118089.6216 0.0017 -4.1558
Dipole moment in unit cell = 0.0000 -0.0000 -4.6309 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 10 -118089.6312 -118089.6270 -118089.6270 0.0006 -4.1545
Dipole moment in unit cell = 0.0000 -0.0000 -4.6299 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 11 -118089.6312 -118089.6282 -118089.6282 0.0004 -4.1545
Dipole moment in unit cell = 0.0000 -0.0000 -4.6300 D
Electric field for dipole correction = -0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: E_KS(eV) = -118089.6283
siesta: Atomic forces (eV/Ang):
1 -0.263378 0.249664 0.125331
2 -0.002734 -0.068370 -0.029133
3 0.007916 0.051243 0.126053
4 -0.201544 -0.111183 0.074787
5 0.122529 0.099770 0.164057
6 0.253894 -0.065619 0.080524
7 0.015066 0.179297 0.056017
8 0.032421 -0.419316 0.119469
9 -0.131809 0.056027 0.032524
10 -0.031135 -0.093747 -0.001251
11 -0.006878 0.033223 -0.238385
12 0.017882 0.545840 -0.004662
13 0.143193 -0.143307 -0.111353
14 0.060748 0.485872 0.250590
15 -0.102936 0.019616 -0.074513
16 -0.058526 0.506074 0.276131
17 0.025190 -0.318231 -0.016949
18 0.000957 0.226214 0.157135
19 -0.306883 0.075078 0.056791
20 -0.049264 -0.259324 -0.407330
21 0.311377 0.079490 0.007001
22 -0.082352 -0.119255 -0.416087
23 -0.008142 0.415680 -0.003359
24 0.026587 0.161799 0.172419
25 0.055150 0.041835 -0.169372
26 0.012192 -0.079126 0.131211
27 -0.047444 0.061738 -0.155153
28 -0.016522 -0.107802 0.098102
29 -0.002774 -0.146691 0.335634
30 0.006962 -0.213867 -0.002210
31 -0.023275 -0.040655 0.018766
32 0.167123 0.114401 0.300949
33 0.024764 -0.027592 0.011200
34 -0.195815 0.115729 0.308120
35 0.036214 0.082270 -0.145047
36 0.032650 0.155538 0.173985
37 -0.010071 -0.270530 -0.131918
38 0.001046 0.010791 -0.023841
39 0.061901 -0.125503 -0.090722
40 0.038063 -0.011174 0.022488
41 -0.050721 -0.132778 -0.086297
42 -0.048163 -0.015706 0.012926
43 -0.071793 -0.090188 0.005533
44 0.104455 0.069145 0.044155
45 -0.009335 -0.090663 0.089148
46 -0.005318 0.003448 -0.134952
47 0.061545 -0.102964 -0.072381
48 -0.095655 0.083837 0.002854
49 -0.004258 -0.059497 0.720906
50 -0.005499 -0.013171 0.259285
51 -0.058893 -0.024279 0.189653
52 0.021201 0.046809 0.811568
53 0.063094 -0.026068 0.194819
54 -0.014021 0.038901 0.809144
55 -0.049657 0.162773 0.673231
56 0.076533 -0.114289 0.316715
57 0.044421 0.158674 0.688373
58 -0.087975 -0.130501 0.375694
59 0.002401 0.004163 0.612367
60 0.003910 -0.025091 0.182034
61 0.004462 -0.073483 0.022754
62 0.011842 0.079567 -0.181478
63 -0.013468 -0.137730 -0.087922
64 -0.013362 0.074923 -0.097350
65 0.017459 -0.133606 -0.074457
66 0.008389 0.084766 -0.078672
67 -0.002470 -0.097742 -0.207826
68 -0.003226 0.138804 -0.128819
69 0.017378 -0.104095 -0.291011
70 0.055340 0.095331 -0.090967
71 -0.011322 -0.085262 -0.302217
72 -0.049353 0.120456 -0.106211
73 -0.001150 0.034326 0.035246
74 -0.003604 -0.023182 0.058740
75 0.008957 0.038972 0.013484
76 0.005482 -0.015226 0.067575
77 -0.003220 0.037545 0.005111
78 0.003046 -0.018670 0.054230
79 0.001186 0.016704 0.115031
80 0.001401 -0.020957 0.021603
81 -0.005330 0.017660 0.103130
82 -0.004990 -0.018538 0.037844
83 0.006815 0.015480 0.112474
84 0.005223 -0.023175 0.049117
85 0.009116 0.007952 0.049989
86 0.002365 0.065467 0.049263
87 -0.003554 0.006283 0.058070
88 -0.005282 0.071789 0.052213
89 -0.007706 0.005680 0.052758
90 -0.000062 0.064112 0.050362
91 -0.001142 -0.006626 -0.152611
92 0.005454 -0.026605 -0.116348
93 0.001925 -0.008165 -0.161465
94 0.002631 -0.033652 -0.125648
95 -0.001724 -0.010078 -0.161447
96 -0.008624 -0.022171 -0.114186
97 0.000618 0.031606 0.168348
98 0.001444 0.011616 0.168035
99 -0.002007 0.031208 0.170484
100 -0.000400 0.013691 0.170203
101 0.001934 0.030142 0.170877
102 0.000588 0.013200 0.171381
103 0.001812 -0.021332 0.037286
104 0.001761 -0.017364 0.022456
105 -0.000910 -0.021425 0.037289
106 0.000751 -0.017335 0.016589
107 -0.000521 -0.020466 0.037673
108 -0.001296 -0.016694 0.019393
109 -0.001036 -0.174355 -0.171506
110 -0.000830 -0.159932 -0.176647
111 0.000687 -0.173572 -0.171518
112 0.000487 -0.159499 -0.175905
113 -0.000723 -0.171271 -0.174178
114 -0.000577 -0.161052 -0.176475
115 -0.000349 0.062532 -0.209110
116 0.000440 0.073679 -0.202933
117 -0.000140 0.062229 -0.208238
118 -0.002019 0.071993 -0.204247
119 0.000188 0.059273 -0.209727
120 -0.000292 0.073483 -0.201299
121 0.000132 0.069093 -0.341551
122 0.000138 0.064161 -0.339458
123 -0.000035 0.069654 -0.336037
124 0.000192 0.065490 -0.335812
125 -0.000200 0.068458 -0.349563
126 -0.000113 0.062837 -0.350875
127 0.000029 -0.029693 -0.204758
128 0.000045 -0.030385 -0.207335
129 0.000031 -0.030553 -0.209759
130 -0.000051 -0.030741 -0.209465
131 -0.000046 -0.028590 -0.196460
132 -0.000059 -0.028786 -0.195734
133 0.301700 -0.632415 -0.053829
134 -0.117890 -0.429097 -0.051877
----------------------------------------
Tot 0.000984 -0.414904 0.828852
----------------------------------------
Max 0.811568
Res 0.161327 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.632415 constrained
Stress-tensor-Voigt (kbar): -19.38 -17.87 -7.58 -0.00 -0.11 -0.05
(Free)E + p*V (eV/cell) -118040.1862
Target enthalpy (eV/cell) -118089.6283
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 2.003 0.463 0.037 0.194 0.241 0.209 0.109 0.071 0.109
0.139 0.108 0.063 0.114 0.147
134 2.083 0.511 0.035 0.208 0.248 0.197 0.116 0.072 0.120
0.150 0.107 0.065 0.112 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.794 -0.015 1.759 1.748 1.731 -0.096 -0.085 -0.096
0.006 0.004 0.004 0.005 0.006
2 6.791 1.842 -0.030 1.649 1.922 1.684 -0.076 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.752 1.816 -0.020 1.728 1.744 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
4 6.771 1.872 -0.039 1.702 1.824 1.662 -0.086 -0.129 -0.069
0.007 0.007 0.007 0.007 0.005
5 6.749 1.816 -0.019 1.728 1.744 1.723 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.770 1.874 -0.039 1.704 1.819 1.663 -0.086 -0.128 -0.069
0.007 0.008 0.007 0.007 0.005
7 6.762 1.822 -0.024 1.763 1.754 1.704 -0.109 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.779 1.863 -0.036 1.643 1.852 1.715 -0.069 -0.134 -0.087
0.005 0.006 0.006 0.007 0.007
9 6.774 1.797 -0.017 1.762 1.748 1.739 -0.097 -0.084 -0.099
0.006 0.004 0.004 0.005 0.006
10 6.791 1.841 -0.030 1.649 1.923 1.684 -0.076 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.768 1.864 -0.035 1.685 1.856 1.660 -0.075 -0.135 -0.082
0.005 0.006 0.005 0.007 0.006
12 6.796 1.829 -0.030 1.783 1.742 1.737 -0.118 -0.085 -0.095
0.009 0.008 0.004 0.004 0.007
25 6.806 1.857 -0.042 1.789 1.707 1.768 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.793 1.858 -0.040 1.736 1.767 1.743 -0.098 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.807 1.857 -0.042 1.789 1.707 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.735 1.767 1.743 -0.098 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.792 1.731 1.764 -0.111 -0.099 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.746 1.747 1.761 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.039 1.756 1.736 1.738 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.859 -0.044 1.768 1.733 1.783 -0.105 -0.100 -0.109
0.007 0.007 0.006 0.008 0.007
33 6.783 1.861 -0.039 1.755 1.736 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.859 -0.044 1.768 1.734 1.782 -0.105 -0.100 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.821 1.862 -0.046 1.783 1.733 1.769 -0.111 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
36 6.787 1.857 -0.039 1.749 1.730 1.760 -0.097 -0.103 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.820 1.854 -0.042 1.772 1.745 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.007 0.007
50 6.826 1.855 -0.043 1.769 1.758 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.778 1.754 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.040 1.757 1.754 1.759 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.810 1.855 -0.040 1.757 1.755 1.759 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.044 1.771 1.758 1.767 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.762 1.752 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.769 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.043 1.765 1.755 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.771 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.138 0.310 0.264 1.972 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.232 0.210
14 11.210 0.348 0.238 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.004 0.006 0.233 0.237 0.246
15 11.139 0.312 0.263 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.210
16 11.209 0.349 0.237 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.004 0.006 0.233 0.236 0.245
17 11.183 0.311 0.301 1.982 1.968 1.968 1.982 1.969 0.006
0.008 0.009 0.006 0.002 0.227 0.237 0.208
18 11.197 0.369 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.195 0.236 0.257
19 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.969 0.008
0.006 0.008 0.004 0.007 0.237 0.230 0.212
20 11.180 0.296 0.318 1.976 1.977 1.969 1.967 1.973 0.004
0.006 0.009 0.008 0.005 0.206 0.234 0.231
21 11.198 0.396 0.207 1.975 1.982 1.975 1.984 1.969 0.008
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.179 0.295 0.319 1.975 1.977 1.969 1.968 1.973 0.004
0.006 0.009 0.008 0.005 0.205 0.235 0.232
23 11.172 0.323 0.300 1.982 1.962 1.967 1.981 1.967 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.197
24 11.214 0.379 0.229 1.971 1.982 1.976 1.978 1.975 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.201 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.228
38 11.199 0.365 0.223 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.227 0.234 0.236
39 11.169 0.333 0.236 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.226 0.428 0.188 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
41 11.170 0.334 0.235 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
42 11.227 0.428 0.188 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
43 11.198 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.236
44 11.208 0.373 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.230
45 11.213 0.386 0.214 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.232 0.239
46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.226
47 11.200 0.388 0.208 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.236
48 11.212 0.380 0.217 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.230
61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.176 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
64 11.162 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.233 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.166 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.227 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 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.227
70 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 0.230 0.230
71 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.227
72 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 0.229 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 339 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.46233600 0.42605315 0.38132618 2 1 O
0.48900465 0.91164316 0.37919381 2 2 O
0.97061113 0.18047990 0.38185166 2 3 O
0.98255746 0.66111125 0.38201699 2 4 O
0.66456892 0.18021126 0.38183583 2 5 O
0.65244247 0.66107911 0.38216990 2 6 O
0.81761319 0.39680030 0.38366133 2 7 O
0.81749773 0.91602406 0.38025814 2 8 O
0.17416707 0.42629403 0.38143424 2 9 O
0.14685959 0.91166371 0.37929790 2 10 O
0.31791412 0.16385323 0.38249922 2 11 O
0.31787904 0.64957182 0.38080098 2 12 O
0.62510063 0.35114990 0.36559642 3 13 Zn
0.65447336 0.82743879 0.36866849 3 14 Zn
1.00993155 0.35217212 0.36564846 3 15 Zn
0.98108945 0.82769044 0.36880473 3 16 Zn
0.31767862 0.30528569 0.36148157 3 17 Zn
0.31778618 0.83899119 0.36928342 3 18 Zn
0.48460450 0.07779443 0.37092995 3 19 Zn
0.50284555 0.61462110 0.36080315 3 20 Zn
0.15079195 0.07786277 0.37122239 3 21 Zn
0.13343973 0.61408064 0.36098807 3 22 Zn
0.81762836 0.05836223 0.36094502 3 23 Zn
0.81743218 0.58630805 0.36890635 3 24 Zn
0.64859869 0.33204181 0.32547019 2 25 O
0.65178186 0.82770082 0.32366300 2 26 O
0.98684091 0.33238492 0.32555189 2 27 O
0.98372339 0.82826323 0.32383235 2 28 O
0.31768681 0.33007697 0.32139485 2 29 O
0.31767836 0.83051319 0.32553575 2 30 O
0.48532431 0.08519527 0.32573624 2 31 O
0.48241341 0.58192138 0.32109980 2 32 O
0.15043849 0.08498596 0.32588074 2 33 O
0.15350288 0.58166118 0.32124667 2 34 O
0.81746844 0.08534056 0.32125546 2 35 O
0.81706627 0.57691304 0.32490485 2 36 O
0.81770132 0.41318213 0.30964066 3 37 Zn
0.81774221 0.91125001 0.30922640 3 38 Zn
0.14998718 0.41353196 0.30850624 3 39 Zn
0.15042694 0.91472940 0.31100749 3 40 Zn
0.48541319 0.41356641 0.30855003 3 41 Zn
0.48505317 0.91464887 0.31104311 3 42 Zn
0.64531846 0.16468608 0.30843416 3 43 Zn
0.65546127 0.66384572 0.30760347 3 44 Zn
0.31769688 0.15804615 0.30831872 3 45 Zn
0.31771236 0.67260495 0.30742754 3 46 Zn
0.99043652 0.16477871 0.30885120 3 47 Zn
0.97979922 0.66377664 0.30815182 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
0.31780183 0.50371299 0.39186394 1 133 Al
0.81777725 0.24588348 0.39301836 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 -4.6595 D
Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6455 -118089.7421 -118089.7421 0.0202 -4.1275
Dipole moment in unit cell = 0.0000 -0.0000 -4.6379 D
Electric field for dipole correction = -0.000000 0.000000 0.001282 Ry/Bohr/e
siesta: 2 -118089.6538 -118089.6368 -118089.6368 0.0088 -4.1845
Dipole moment in unit cell = 0.0000 -0.0000 -4.6496 D
Electric field for dipole correction = -0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 3 -118089.6433 -118089.6885 -118089.6885 0.0095 -4.1569
Dipole moment in unit cell = 0.0000 -0.0000 -4.7016 D
Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 4 -118089.6421 -118089.6566 -118089.6566 0.0032 -4.1441
Dipole moment in unit cell = 0.0000 -0.0000 -4.7063 D
Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: 5 -118089.6421 -118089.6503 -118089.6503 0.0020 -4.1438
Dipole moment in unit cell = 0.0000 -0.0000 -4.6736 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 6 -118089.6420 -118089.6419 -118089.6419 0.0006 -4.1428
Dipole moment in unit cell = 0.0000 -0.0000 -4.6712 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 7 -118089.6421 -118089.6419 -118089.6419 0.0006 -4.1432
Dipole moment in unit cell = 0.0000 -0.0000 -4.6663 D
Electric field for dipole correction = -0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 8 -118089.6421 -118089.6418 -118089.6418 0.0004 -4.1442
Dipole moment in unit cell = 0.0000 -0.0000 -4.6758 D
Electric field for dipole correction = -0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: E_KS(eV) = -118089.6418
siesta: Atomic forces (eV/Ang):
1 -0.064456 0.148030 0.082463
2 -0.007131 -0.084319 -0.027617
3 -0.059206 0.046658 0.133961
4 -0.105351 -0.125854 0.061723
5 0.147029 0.077015 0.161812
6 0.155209 -0.098867 0.066646
7 0.008739 0.043331 0.082343
8 0.022384 -0.237626 0.069076
9 -0.197258 0.022608 0.027411
10 -0.020037 -0.099469 0.003768
11 -0.005756 -0.013934 -0.157915
12 0.012476 0.419517 0.031565
13 0.083055 -0.100739 -0.104595
14 0.053138 0.370581 0.156547
15 -0.065273 0.046165 -0.085390
16 -0.049732 0.359419 0.203757
17 0.016048 -0.211315 0.067896
18 0.007761 0.160806 0.205377
19 -0.205506 0.115928 -0.004361
20 0.065014 -0.086356 -0.277321
21 0.213434 0.119040 0.032245
22 -0.126732 -0.001259 -0.275562
23 -0.006026 0.282384 0.048136
24 0.016232 0.133259 0.123199
25 0.049358 0.053945 -0.223184
26 0.003702 -0.051087 0.129059
27 -0.042934 0.075833 -0.209891
28 -0.008845 -0.075615 0.106200
29 -0.003945 -0.111002 0.241246
30 0.003231 -0.152846 -0.015581
31 -0.012562 -0.030689 0.013742
32 0.115231 0.097164 0.202838
33 0.022934 -0.027867 0.017873
34 -0.136116 0.096486 0.200308
35 0.021021 0.051462 -0.128733
36 0.025858 0.105326 0.124702
37 -0.008884 -0.167370 -0.121199
38 0.000973 -0.035975 -0.000631
39 0.091438 -0.074571 -0.062599
40 0.029015 -0.012605 0.080302
41 -0.083925 -0.085607 -0.055174
42 -0.035813 -0.015309 0.075643
43 -0.105650 -0.111911 0.018963
44 0.099172 0.053037 0.088787
45 -0.004208 -0.082611 0.108170
46 -0.005512 -0.108235 -0.073297
47 0.088127 -0.110483 -0.031607
48 -0.082080 0.069291 0.013980
49 -0.005114 -0.076430 0.739250
50 -0.005997 0.001284 0.239467
51 -0.059371 -0.030556 0.180345
52 0.030653 0.046902 0.771663
53 0.064543 -0.032028 0.183824
54 -0.022919 0.038167 0.769809
55 -0.045417 0.169230 0.656364
56 0.064473 -0.116480 0.287145
57 0.039670 0.164515 0.662863
58 -0.076810 -0.133389 0.357788
59 0.002370 0.013952 0.576056
60 0.004750 -0.025987 0.159929
61 0.003523 -0.083065 0.014261
62 0.014779 0.084926 -0.168718
63 -0.013266 -0.136390 -0.087593
64 -0.005692 0.078357 -0.100463
65 0.017879 -0.132897 -0.074747
66 -0.002421 0.089456 -0.080143
67 -0.002926 -0.097687 -0.215631
68 -0.003661 0.138940 -0.140597
69 0.011922 -0.100084 -0.299972
70 0.046104 0.086539 -0.085451
71 -0.005399 -0.082077 -0.311923
72 -0.039716 0.114944 -0.102409
73 -0.001138 0.035511 0.034961
74 -0.004051 -0.024101 0.055997
75 0.008547 0.038908 0.016319
76 0.003788 -0.016195 0.068072
77 -0.002911 0.037616 0.008057
78 0.005174 -0.019818 0.053840
79 0.001278 0.016663 0.116954
80 0.001505 -0.020665 0.023962
81 -0.004114 0.016942 0.103538
82 -0.003710 -0.017095 0.036114
83 0.005480 0.014944 0.112773
84 0.003824 -0.022190 0.048114
85 0.007953 0.008340 0.048971
86 0.001515 0.065525 0.051141
87 -0.003562 0.006655 0.056935
88 -0.005573 0.070970 0.051158
89 -0.006529 0.006077 0.051900
90 0.001070 0.064058 0.051500
91 -0.001734 -0.005748 -0.153270
92 0.003975 -0.027844 -0.117197
93 0.001936 -0.006821 -0.160978
94 0.002874 -0.034302 -0.124865
95 -0.001138 -0.009507 -0.162243
96 -0.007381 -0.023289 -0.115125
97 0.000614 0.031533 0.169035
98 0.001483 0.011815 0.168106
99 -0.001703 0.031095 0.170597
100 -0.000194 0.013672 0.169719
101 0.001628 0.030024 0.170980
102 0.000344 0.013245 0.171036
103 0.001803 -0.021606 0.036997
104 0.001741 -0.017157 0.022087
105 -0.001065 -0.021593 0.037376
106 0.000513 -0.017014 0.016712
107 -0.000377 -0.020681 0.037700
108 -0.001001 -0.016362 0.019490
109 -0.000810 -0.174534 -0.171698
110 -0.000662 -0.159864 -0.176541
111 0.000453 -0.173778 -0.171713
112 0.000272 -0.159439 -0.175737
113 -0.000717 -0.171618 -0.174130
114 -0.000533 -0.161066 -0.176155
115 -0.000492 0.062763 -0.208993
116 0.000245 0.073597 -0.202741
117 0.000031 0.062454 -0.208123
118 -0.001802 0.071936 -0.204113
119 0.000155 0.059597 -0.209830
120 -0.000315 0.073426 -0.201408
121 0.000077 0.068912 -0.342109
122 0.000071 0.064093 -0.340092
123 -0.000040 0.069488 -0.336669
124 0.000193 0.065394 -0.336488
125 -0.000119 0.068300 -0.350110
126 -0.000051 0.062779 -0.351524
127 0.000021 -0.029599 -0.203993
128 0.000041 -0.030269 -0.206580
129 0.000031 -0.030470 -0.208995
130 -0.000052 -0.030640 -0.208712
131 -0.000037 -0.028498 -0.195695
132 -0.000054 -0.028671 -0.194977
133 0.204726 -0.386698 -0.085147
134 -0.069890 -0.304054 -0.012744
----------------------------------------
Tot 0.061204 -0.280950 0.747637
----------------------------------------
Max 0.771663
Res 0.143157 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.419517 constrained
Stress-tensor-Voigt (kbar): -19.39 -17.87 -7.96 0.01 -0.21 -0.04
(Free)E + p*V (eV/cell) -118039.7596
Target enthalpy (eV/cell) -118089.6418
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 2.002 0.464 0.037 0.196 0.240 0.210 0.109 0.070 0.107
0.137 0.107 0.064 0.113 0.147
134 2.093 0.516 0.035 0.208 0.248 0.196 0.118 0.073 0.121
0.150 0.107 0.066 0.112 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.795 -0.016 1.762 1.746 1.736 -0.097 -0.084 -0.098
0.006 0.004 0.004 0.005 0.006
2 6.792 1.842 -0.030 1.650 1.922 1.684 -0.076 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.750 1.817 -0.019 1.727 1.744 1.723 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.871 -0.038 1.701 1.828 1.661 -0.086 -0.130 -0.069
0.007 0.007 0.006 0.007 0.005
5 6.748 1.817 -0.019 1.727 1.744 1.721 -0.094 -0.081 -0.094
0.006 0.004 0.003 0.006 0.008
6 6.771 1.873 -0.039 1.702 1.824 1.662 -0.086 -0.129 -0.069
0.007 0.007 0.007 0.007 0.005
7 6.757 1.823 -0.023 1.758 1.753 1.702 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.778 1.862 -0.036 1.643 1.854 1.714 -0.070 -0.134 -0.086
0.005 0.006 0.006 0.007 0.007
9 6.775 1.797 -0.017 1.764 1.746 1.741 -0.098 -0.084 -0.100
0.006 0.004 0.004 0.005 0.006
10 6.792 1.841 -0.030 1.650 1.924 1.684 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.006
11 6.770 1.863 -0.035 1.685 1.859 1.661 -0.075 -0.135 -0.082
0.005 0.006 0.005 0.007 0.006
12 6.792 1.829 -0.029 1.778 1.740 1.738 -0.116 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.806 1.857 -0.042 1.790 1.707 1.768 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.794 1.858 -0.040 1.736 1.769 1.743 -0.098 -0.109 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.807 1.857 -0.042 1.789 1.707 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.735 1.769 1.743 -0.098 -0.109 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.823 1.859 -0.045 1.794 1.731 1.764 -0.112 -0.099 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.799 1.860 -0.041 1.746 1.747 1.762 -0.099 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.783 1.860 -0.039 1.756 1.736 1.738 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.859 -0.045 1.768 1.732 1.784 -0.105 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.783 1.861 -0.039 1.755 1.736 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.859 -0.044 1.768 1.733 1.783 -0.105 -0.099 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.822 1.862 -0.046 1.784 1.734 1.769 -0.111 -0.099 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.787 1.857 -0.039 1.749 1.731 1.759 -0.097 -0.103 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.820 1.854 -0.042 1.772 1.745 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.007 0.007
50 6.826 1.855 -0.043 1.768 1.759 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.778 1.754 1.772 -0.108 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.811 1.855 -0.041 1.758 1.755 1.759 -0.102 -0.105 -0.102
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.757 1.755 1.759 -0.102 -0.105 -0.102
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.044 1.771 1.759 1.767 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.768 1.758 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.043 1.765 1.756 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.138 0.309 0.264 1.972 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.210
14 11.208 0.347 0.238 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.004 0.006 0.233 0.236 0.245
15 11.139 0.311 0.263 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.214 0.231 0.210
16 11.206 0.348 0.237 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.004 0.006 0.233 0.236 0.244
17 11.180 0.307 0.303 1.982 1.968 1.967 1.981 1.968 0.005
0.008 0.009 0.006 0.002 0.227 0.237 0.208
18 11.195 0.367 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.236 0.257
19 11.198 0.393 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.006 0.008 0.004 0.007 0.237 0.231 0.212
20 11.178 0.298 0.316 1.975 1.977 1.968 1.968 1.973 0.004
0.006 0.009 0.008 0.005 0.205 0.234 0.231
21 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.969 0.008
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.178 0.296 0.316 1.975 1.977 1.969 1.969 1.973 0.004
0.006 0.009 0.008 0.005 0.205 0.234 0.232
23 11.172 0.323 0.299 1.982 1.963 1.967 1.981 1.967 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.197
24 11.213 0.378 0.229 1.971 1.982 1.976 1.978 1.975 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.203 0.391 0.206 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.228
38 11.198 0.366 0.222 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.227 0.233 0.237
39 11.170 0.334 0.235 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.225 0.426 0.189 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
41 11.170 0.335 0.235 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
42 11.226 0.427 0.189 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.234
43 11.198 0.385 0.210 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.236
44 11.207 0.372 0.220 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.229
45 11.213 0.385 0.214 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.232 0.240
46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.233 0.229 0.227
47 11.199 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.237
48 11.211 0.379 0.217 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.230
61 11.161 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.175 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
64 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.176 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.166 0.334 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.179 0.348 0.227 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 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.228
70 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 0.229 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 0.231 0.232 0.228
72 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 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 10. Mean atomic displacement = 0.0299
* Maximum dynamic memory allocated = 340 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.46289798 0.42680270 0.38104300 2 1 O
0.48951669 0.91055086 0.37958173 2 2 O
0.96930047 0.18034858 0.38179275 2 3 O
0.98207326 0.65872257 0.38270815 2 4 O
0.66630780 0.18018070 0.38181460 2 5 O
0.65320044 0.65876412 0.38289798 2 6 O
0.81761750 0.39550252 0.38370307 2 7 O
0.81758052 0.91487492 0.38082991 2 8 O
0.17253940 0.42661971 0.38113426 2 9 O
0.14624965 0.91054184 0.37975109 2 10 O
0.31789946 0.16254654 0.38295219 2 11 O
0.31800626 0.65246293 0.38051656 2 12 O
0.62515711 0.35112408 0.36523104 3 13 Zn
0.65519092 0.82772178 0.36937307 3 14 Zn
1.00967576 0.35319856 0.36530704 3 15 Zn
0.98043633 0.82775655 0.36956497 3 16 Zn
0.31767907 0.30290960 0.36186066 3 17 Zn
0.31786078 0.83970827 0.36992625 3 18 Zn
0.48499579 0.07865241 0.37145222 3 19 Zn
0.50526093 0.61646022 0.36043264 3 20 Zn
0.15038856 0.07877295 0.37185203 3 21 Zn
0.13104303 0.61619103 0.36068594 3 22 Zn
0.81762707 0.05622856 0.36077126 3 23 Zn
0.81743454 0.58477843 0.36954214 3 24 Zn
0.64903585 0.33300848 0.32482420 2 25 O
0.65191576 0.82741232 0.32420168 2 26 O
0.98647462 0.33365939 0.32495616 2 27 O
0.98353246 0.82787780 0.32437038 2 28 O
0.31762990 0.32926062 0.32164266 2 29 O
0.31765754 0.83056692 0.32566014 2 30 O
0.48520980 0.08507176 0.32612697 2 31 O
0.48304597 0.58325791 0.32119060 2 32 O
0.15082664 0.08476650 0.32632612 2 33 O
0.15276491 0.58293143 0.32133407 2 34 O
0.81743953 0.08484951 0.32105165 2 35 O
0.81718662 0.57736259 0.32531146 2 36 O
0.81763812 0.41362528 0.30936794 3 37 Zn
0.81776178 0.91029976 0.30924744 3 38 Zn
0.15129744 0.41389028 0.30852199 3 39 Zn
0.15034629 0.91493270 0.31151058 3 40 Zn
0.48415876 0.41389709 0.30858707 3 41 Zn
0.48512197 0.91483107 0.31153967 3 42 Zn
0.64325648 0.16362238 0.30857650 3 43 Zn
0.65695378 0.66425801 0.30780167 3 44 Zn
0.31775590 0.15659871 0.30866344 3 45 Zn
0.31767955 0.67156874 0.30749066 3 46 Zn
0.99248517 0.16383416 0.30899644 3 47 Zn
0.97841178 0.66430601 0.30814847 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
0.31880098 0.50311809 0.39099146 1 133 Al
0.81755992 0.24387135 0.39295520 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 -4.8183 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7234 -118089.3871 -118089.3871 0.0634 -4.2020
Dipole moment in unit cell = 0.0000 -0.0000 -4.4345 D
Electric field for dipole correction = -0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 2 -118089.8200 -118089.6506 -118089.6506 0.0321 -4.1071
Dipole moment in unit cell = 0.0000 -0.0000 -4.6274 D
Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 3 -118089.7103 -118089.5418 -118089.5418 0.0164 -4.1559
Dipole moment in unit cell = 0.0000 -0.0000 -4.6869 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 4 -118089.7008 -118089.5995 -118089.5995 0.0098 -4.1514
Dipole moment in unit cell = 0.0000 -0.0000 -4.7390 D
Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 5 -118089.6999 -118089.6517 -118089.6517 0.0050 -4.1477
Dipole moment in unit cell = 0.0000 -0.0000 -4.6112 D
Electric field for dipole correction = -0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 6 -118089.6979 -118089.6832 -118089.6832 0.0020 -4.1803
Dipole moment in unit cell = 0.0000 -0.0000 -4.6168 D
Electric field for dipole correction = -0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 7 -118089.6978 -118089.6844 -118089.6844 0.0023 -4.1811
Dipole moment in unit cell = 0.0000 -0.0000 -4.7313 D
Electric field for dipole correction = -0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 8 -118089.6965 -118089.6896 -118089.6896 0.0008 -4.1692
Dipole moment in unit cell = 0.0000 -0.0000 -4.7250 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 9 -118089.6965 -118089.6901 -118089.6901 0.0007 -4.1697
Dipole moment in unit cell = 0.0000 -0.0000 -4.7021 D
Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 10 -118089.6968 -118089.6939 -118089.6939 0.0003 -4.1709
Dipole moment in unit cell = 0.0000 -0.0000 -4.7037 D
Electric field for dipole correction = -0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: E_KS(eV) = -118089.6952
siesta: Atomic forces (eV/Ang):
1 0.131831 -0.122863 -0.065093
2 0.000595 0.329985 0.006563
3 0.302953 -0.142171 -0.006288
4 0.001959 0.141441 -0.023175
5 -0.385003 -0.186901 -0.020492
6 -0.071359 0.157219 -0.087591
7 -0.021954 -0.025283 0.046445
8 0.011827 0.069734 0.057162
9 0.207047 0.064364 0.046225
10 0.010942 0.294136 0.019314
11 0.029164 0.023642 -0.050641
12 0.017934 -0.342850 0.094348
13 0.225754 -0.090479 -0.066904
14 0.024128 -0.016919 0.231299
15 -0.302310 0.052104 -0.047437
16 -0.009727 0.022289 0.182494
17 -0.031083 -0.170468 -0.200949
18 -0.039685 -0.010330 -0.063173
19 -0.106094 -0.330687 0.042399
20 -0.119552 -0.173135 -0.090279
21 0.075136 -0.343061 -0.081816
22 0.089273 -0.183022 -0.084969
23 0.016040 0.125252 0.014257
24 0.025846 0.047852 0.054788
25 -0.047218 -0.047697 -0.014743
26 0.010003 0.010486 0.075172
27 0.022963 -0.042803 -0.031787
28 -0.010525 -0.009815 0.049347
29 0.016158 -0.128574 0.312089
30 0.008936 -0.185623 0.009952
31 -0.061202 -0.050982 0.097837
32 0.096212 -0.063795 0.020582
33 0.041001 -0.027556 0.064225
34 -0.120498 -0.035666 0.035725
35 0.029798 0.062338 -0.019541
36 0.023838 0.000504 0.088291
37 0.011216 -0.084396 -0.017765
38 -0.000769 0.044830 -0.015080
39 -0.079663 -0.031825 -0.050135
40 0.017765 -0.112605 -0.121488
41 0.061484 -0.034906 -0.070212
42 -0.034278 -0.118900 -0.142214
43 0.044938 0.025577 -0.069861
44 0.178516 0.042072 -0.031859
45 -0.020054 -0.141232 -0.004006
46 -0.009819 0.192503 -0.095415
47 -0.048120 0.011423 -0.134752
48 -0.178514 0.032129 0.001525
49 -0.004955 -0.042451 0.632710
50 -0.005076 -0.029405 0.285958
51 -0.033010 -0.014219 0.198515
52 0.009037 0.053964 0.868588
53 0.037744 -0.017089 0.215880
54 -0.002559 0.048057 0.868143
55 -0.065837 0.152640 0.702380
56 0.083918 -0.113198 0.376827
57 0.060816 0.149018 0.709366
58 -0.093069 -0.127407 0.386355
59 0.003073 -0.000107 0.714307
60 0.002813 -0.047248 0.186613
61 0.003628 -0.064598 0.038011
62 0.004704 0.081022 -0.185439
63 -0.011827 -0.147772 -0.093296
64 -0.003408 0.088603 -0.097127
65 0.017093 -0.144950 -0.079421
66 0.006322 0.093753 -0.082977
67 -0.002462 -0.109889 -0.221818
68 -0.003334 0.150762 -0.103558
69 0.012327 -0.113467 -0.280328
70 0.071080 0.103588 -0.092655
71 -0.006109 -0.095753 -0.292495
72 -0.065012 0.120321 -0.104174
73 -0.000865 0.034429 0.036422
74 -0.002598 -0.024321 0.056993
75 0.008222 0.040835 0.008712
76 0.005503 -0.017108 0.068459
77 -0.002777 0.039493 0.000495
78 0.001970 -0.019941 0.056736
79 0.001067 0.017484 0.117927
80 0.001273 -0.023678 0.018906
81 -0.004238 0.018915 0.106499
82 -0.006369 -0.019669 0.036317
83 0.005834 0.016745 0.115535
84 0.006736 -0.023305 0.046243
85 0.010669 0.005540 0.050648
86 0.001017 0.066951 0.048684
87 -0.003431 0.002983 0.058549
88 -0.004740 0.074104 0.051950
89 -0.009382 0.003356 0.053750
90 0.000741 0.065793 0.051547
91 -0.001166 -0.006529 -0.154355
92 0.006041 -0.025921 -0.114112
93 0.001758 -0.006478 -0.162078
94 0.002157 -0.034676 -0.125651
95 -0.001528 -0.009516 -0.163048
96 -0.008730 -0.021644 -0.111894
97 0.000576 0.032376 0.167660
98 0.001318 0.010915 0.168228
99 -0.002281 0.031798 0.170467
100 -0.000185 0.013262 0.170147
101 0.002262 0.030718 0.170811
102 0.000526 0.012738 0.171146
103 0.001856 -0.021608 0.037806
104 0.001854 -0.017187 0.022052
105 -0.000968 -0.021517 0.037908
106 0.000803 -0.017388 0.015730
107 -0.000518 -0.020495 0.038542
108 -0.001430 -0.016740 0.018735
109 -0.001261 -0.174782 -0.171098
110 -0.000669 -0.159474 -0.176792
111 0.000953 -0.173952 -0.171122
112 0.000416 -0.158994 -0.176154
113 -0.000765 -0.171631 -0.174165
114 -0.000669 -0.160598 -0.176396
115 -0.000404 0.062062 -0.209354
116 0.000514 0.074046 -0.202790
117 -0.000160 0.061776 -0.208443
118 -0.002155 0.072325 -0.203993
119 0.000261 0.058571 -0.209858
120 -0.000226 0.074016 -0.201113
121 0.000195 0.069277 -0.341727
122 0.000071 0.063934 -0.339620
123 -0.000011 0.069786 -0.336200
124 0.000220 0.065330 -0.335933
125 -0.000276 0.068679 -0.349711
126 -0.000096 0.062610 -0.351019
127 0.000053 -0.029651 -0.204602
128 0.000029 -0.030379 -0.207172
129 0.000031 -0.030517 -0.209607
130 -0.000048 -0.030720 -0.209294
131 -0.000070 -0.028542 -0.196303
132 -0.000046 -0.028776 -0.195570
133 -0.284173 0.434328 -0.151766
134 0.111341 0.248524 0.114651
----------------------------------------
Tot -0.114242 -1.052528 0.140052
----------------------------------------
Max 0.868588
Res 0.148403 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.434328 constrained
Stress-tensor-Voigt (kbar): -20.07 -17.05 -7.28 0.07 -0.57 0.00
(Free)E + p*V (eV/cell) -118040.7202
Target enthalpy (eV/cell) -118089.6952
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 2.023 0.471 0.036 0.195 0.244 0.207 0.116 0.070 0.107
0.139 0.110 0.061 0.117 0.151
134 2.065 0.495 0.037 0.208 0.247 0.197 0.117 0.073 0.114
0.149 0.107 0.065 0.114 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.775 1.796 -0.017 1.760 1.749 1.739 -0.096 -0.084 -0.099
0.006 0.004 0.004 0.005 0.006
2 6.791 1.841 -0.030 1.653 1.923 1.681 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
3 6.759 1.816 -0.020 1.734 1.744 1.734 -0.096 -0.081 -0.099
0.006 0.004 0.003 0.006 0.008
4 6.767 1.873 -0.038 1.704 1.818 1.662 -0.087 -0.128 -0.068
0.007 0.007 0.007 0.007 0.005
5 6.763 1.817 -0.021 1.734 1.745 1.738 -0.096 -0.082 -0.100
0.006 0.004 0.003 0.006 0.008
6 6.765 1.875 -0.039 1.704 1.812 1.663 -0.087 -0.127 -0.069
0.007 0.007 0.007 0.007 0.005
7 6.757 1.822 -0.023 1.756 1.753 1.704 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.864 -0.037 1.648 1.852 1.713 -0.071 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.768 1.794 -0.015 1.759 1.750 1.730 -0.096 -0.084 -0.096
0.006 0.004 0.004 0.005 0.006
10 6.792 1.841 -0.030 1.652 1.924 1.680 -0.078 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.774 1.863 -0.036 1.689 1.859 1.661 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.773 1.823 -0.025 1.748 1.744 1.735 -0.106 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.806 1.858 -0.042 1.789 1.708 1.766 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.791 1.859 -0.040 1.736 1.764 1.742 -0.098 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.806 1.858 -0.042 1.788 1.709 1.767 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.735 1.764 1.742 -0.098 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.790 1.730 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.796 1.860 -0.041 1.745 1.750 1.756 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.787 1.861 -0.040 1.759 1.736 1.738 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.859 -0.045 1.771 1.733 1.784 -0.107 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.859 -0.045 1.771 1.733 1.783 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.046 1.784 1.730 1.766 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.785 1.857 -0.038 1.749 1.728 1.758 -0.097 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.822 1.854 -0.042 1.773 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.778 1.754 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.770 1.758 1.766 -0.106 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.762 1.752 1.767 -0.103 -0.106 -0.104
0.007 0.007 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.764 1.754 1.764 -0.103 -0.106 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.316 0.260 1.972 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
14 11.209 0.347 0.239 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.234 0.236 0.245
15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.207 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.233 0.236 0.244
17 11.183 0.308 0.304 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.002 0.226 0.238 0.209
18 11.192 0.365 0.230 1.970 1.985 1.974 1.979 1.970 0.006
0.003 0.008 0.007 0.007 0.198 0.236 0.255
19 11.199 0.396 0.207 1.975 1.982 1.975 1.984 1.970 0.007
0.005 0.008 0.004 0.007 0.237 0.229 0.212
20 11.180 0.298 0.320 1.976 1.977 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.233
21 11.198 0.397 0.206 1.975 1.983 1.975 1.984 1.970 0.008
0.005 0.008 0.004 0.007 0.237 0.229 0.212
22 11.179 0.295 0.320 1.976 1.977 1.968 1.967 1.973 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.233
23 11.176 0.331 0.295 1.982 1.963 1.967 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.196
24 11.214 0.374 0.233 1.971 1.982 1.976 1.977 1.975 0.006
0.004 0.008 0.006 0.006 0.203 0.236 0.257
37 11.196 0.383 0.209 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.231 0.230 0.228
38 11.204 0.369 0.222 1.977 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.237
39 11.171 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.229 0.432 0.186 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.171 0.337 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.230 0.433 0.186 1.976 1.980 1.977 1.980 1.977 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.235
43 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
44 11.210 0.372 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.235 0.230
45 11.214 0.386 0.215 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.226 0.233 0.239
46 11.176 0.343 0.232 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.226
47 11.200 0.391 0.207 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.212 0.377 0.219 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.238 0.235 0.230
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.233 0.231
64 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.233 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.350 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.227
70 11.176 0.346 0.227 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 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.227
72 11.176 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 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 = 342 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.46275494 0.42661192 0.38111508 2 1 O
0.48938636 0.91082889 0.37948299 2 2 O
0.96963408 0.18038201 0.38180775 2 3 O
0.98219650 0.65933056 0.38253223 2 4 O
0.66586520 0.18018848 0.38182001 2 5 O
0.65300752 0.65935336 0.38271266 2 6 O
0.81761640 0.39583284 0.38369244 2 7 O
0.81755944 0.91516741 0.38068438 2 8 O
0.17295369 0.42653682 0.38121062 2 9 O
0.14640490 0.91082739 0.37963574 2 10 O
0.31790319 0.16287914 0.38283689 2 11 O
0.31797387 0.65172705 0.38058895 2 12 O
0.62514274 0.35113065 0.36532404 3 13 Zn
0.65500828 0.82764975 0.36919373 3 14 Zn
1.00974087 0.35293730 0.36539395 3 15 Zn
0.98060257 0.82773972 0.36937147 3 16 Zn
0.31767896 0.30351439 0.36176417 3 17 Zn
0.31784179 0.83952575 0.36976263 3 18 Zn
0.48489619 0.07843403 0.37131929 3 19 Zn
0.50464614 0.61599210 0.36052695 3 20 Zn
0.15049123 0.07854128 0.37169176 3 21 Zn
0.13165307 0.61565387 0.36076284 3 22 Zn
0.81762740 0.05677165 0.36081549 3 23 Zn
0.81743394 0.58516777 0.36938031 3 24 Zn
0.64892458 0.33276243 0.32498862 2 25 O
0.65188168 0.82748576 0.32406457 2 26 O
0.98656785 0.33333500 0.32510779 2 27 O
0.98358106 0.82797590 0.32423343 2 28 O
0.31764439 0.32946840 0.32157958 2 29 O
0.31766284 0.83055325 0.32562848 2 30 O
0.48523894 0.08510320 0.32602751 2 31 O
0.48288496 0.58291772 0.32116749 2 32 O
0.15072785 0.08482236 0.32621276 2 33 O
0.15295274 0.58260811 0.32131182 2 34 O
0.81744689 0.08497450 0.32110353 2 35 O
0.81715598 0.57724816 0.32520796 2 36 O
0.81765421 0.41351249 0.30943735 3 37 Zn
0.81775680 0.91054163 0.30924208 3 38 Zn
0.15096394 0.41379908 0.30851798 3 39 Zn
0.15036682 0.91488095 0.31138253 3 40 Zn
0.48447805 0.41381292 0.30857765 3 41 Zn
0.48510446 0.91478470 0.31141328 3 42 Zn
0.64378132 0.16389312 0.30854027 3 43 Zn
0.65657389 0.66415307 0.30775122 3 44 Zn
0.31774088 0.15696713 0.30857569 3 45 Zn
0.31768790 0.67183249 0.30747459 3 46 Zn
0.99196372 0.16407458 0.30895948 3 47 Zn
0.97876493 0.66417127 0.30814932 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
0.31854666 0.50326951 0.39121354 1 133 Al
0.81761524 0.24438350 0.39297127 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 -4.6274 D
Electric field for dipole correction = -0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7046 -118089.7734 -118089.7734 0.0191 -4.1602
Dipole moment in unit cell = 0.0000 -0.0000 -4.9248 D
Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 2 -118089.7094 -118089.6974 -118089.6974 0.0104 -4.1607
Dipole moment in unit cell = 0.0000 -0.0000 -4.7733 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 3 -118089.7026 -118089.7359 -118089.7359 0.0093 -4.1608
Dipole moment in unit cell = 0.0000 -0.0000 -4.6957 D
Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: 4 -118089.7024 -118089.7129 -118089.7129 0.0031 -4.1700
Dipole moment in unit cell = 0.0000 -0.0000 -4.6817 D
Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 5 -118089.7026 -118089.7090 -118089.7090 0.0020 -4.1713
Dipole moment in unit cell = 0.0000 -0.0000 -4.7157 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 6 -118089.7023 -118089.7026 -118089.7026 0.0006 -4.1615
Dipole moment in unit cell = 0.0000 -0.0000 -4.7133 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 7 -118089.7023 -118089.7023 -118089.7023 0.0005 -4.1617
Dipole moment in unit cell = 0.0000 -0.0000 -4.6915 D
Electric field for dipole correction = -0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7023
siesta: Atomic forces (eV/Ang):
1 0.078336 -0.051406 -0.027235
2 -0.002032 0.233288 -0.001262
3 0.210291 -0.093626 0.031510
4 -0.032015 0.082681 0.002370
5 -0.247101 -0.118123 0.029575
6 -0.004235 0.099750 -0.048868
7 -0.013321 -0.018596 0.055022
8 0.014828 -0.008214 0.053870
9 0.099183 0.054592 0.038864
10 0.003085 0.202526 0.018599
11 0.020164 0.012939 -0.082820
12 0.016577 -0.150151 0.080230
13 0.190451 -0.093350 -0.066658
14 0.035425 0.079792 0.268489
15 -0.240447 0.048045 -0.049480
16 -0.019136 0.108970 0.219885
17 -0.020765 -0.212026 -0.142743
18 -0.028612 0.031462 0.016655
19 -0.134689 -0.222324 0.052682
20 -0.057386 -0.152152 -0.138869
21 0.111283 -0.229360 -0.038408
22 0.010498 -0.129884 -0.124457
23 0.014398 0.193350 0.025125
24 0.019511 0.089806 0.088466
25 -0.014051 -0.025306 -0.059712
26 0.008725 -0.006290 0.090142
27 -0.000610 -0.015179 -0.065692
28 -0.011013 -0.027367 0.061973
29 0.010860 -0.124131 0.295128
30 0.007469 -0.178448 0.006501
31 -0.047837 -0.046035 0.078267
32 0.103088 -0.024217 0.069021
33 0.036259 -0.027857 0.051424
34 -0.126487 -0.004449 0.078826
35 0.027522 0.060545 -0.046407
36 0.024771 0.026384 0.099117
37 0.008334 -0.104345 -0.046985
38 0.004359 0.033368 -0.008663
39 -0.034193 -0.037484 -0.052915
40 0.024673 -0.084742 -0.054189
41 0.021729 -0.052213 -0.066649
42 -0.038159 -0.093576 -0.071057
43 -0.007807 -0.013624 -0.043212
44 0.156401 0.041279 -0.008423
45 -0.014602 -0.128810 0.023428
46 -0.011720 0.114791 -0.090596
47 0.002733 -0.032141 -0.112156
48 -0.157364 0.039490 0.000348
49 -0.004990 -0.051317 0.661161
50 -0.005313 -0.021535 0.274360
51 -0.039882 -0.018358 0.194326
52 0.014459 0.052068 0.846910
53 0.044769 -0.020917 0.208280
54 -0.007661 0.045464 0.846130
55 -0.060474 0.157225 0.691702
56 0.078858 -0.114197 0.354810
57 0.055276 0.153319 0.698462
58 -0.088898 -0.129093 0.379336
59 0.002928 0.003349 0.681628
60 0.003258 -0.041929 0.180077
61 0.003632 -0.069501 0.031688
62 0.007276 0.082150 -0.181604
63 -0.012259 -0.144978 -0.092395
64 -0.004032 0.086119 -0.098170
65 0.017340 -0.141985 -0.078744
66 0.004063 0.092788 -0.082420
67 -0.002601 -0.106822 -0.220463
68 -0.003395 0.147683 -0.113311
69 0.012350 -0.110035 -0.285536
70 0.064602 0.099152 -0.091364
71 -0.006051 -0.092299 -0.297523
72 -0.058471 0.118889 -0.104303
73 -0.000952 0.034796 0.036501
74 -0.002985 -0.024330 0.057035
75 0.008333 0.040361 0.010938
76 0.005120 -0.016857 0.068796
77 -0.002826 0.039013 0.002690
78 0.002715 -0.019888 0.056402
79 0.001108 0.017221 0.118087
80 0.001338 -0.022944 0.020692
81 -0.004275 0.018415 0.106292
82 -0.005630 -0.019010 0.036704
83 0.005781 0.016270 0.115364
84 0.005922 -0.023002 0.047140
85 0.009999 0.006199 0.050174
86 0.001136 0.066584 0.049285
87 -0.003465 0.003854 0.058148
88 -0.004947 0.073292 0.051706
89 -0.008677 0.003992 0.053231
90 0.000833 0.065347 0.051528
91 -0.001320 -0.006317 -0.154347
92 0.005534 -0.026368 -0.115134
93 0.001804 -0.006557 -0.162108
94 0.002332 -0.034556 -0.125700
95 -0.001420 -0.009494 -0.163109
96 -0.008403 -0.022025 -0.112954
97 0.000584 0.032254 0.168090
98 0.001359 0.011221 0.168316
99 -0.002129 0.031702 0.170589
100 -0.000184 0.013437 0.170161
101 0.002119 0.030628 0.170943
102 0.000475 0.012936 0.171215
103 0.001843 -0.021708 0.037663
104 0.001810 -0.017296 0.022124
105 -0.001000 -0.021640 0.037836
106 0.000708 -0.017417 0.016061
107 -0.000488 -0.020655 0.038412
108 -0.001326 -0.016775 0.018998
109 -0.001150 -0.174624 -0.171506
110 -0.000670 -0.159477 -0.176981
111 0.000833 -0.173814 -0.171525
112 0.000380 -0.159009 -0.176308
113 -0.000755 -0.171531 -0.174405
114 -0.000634 -0.160621 -0.176590
115 -0.000426 0.062185 -0.209455
116 0.000451 0.073890 -0.202975
117 -0.000113 0.061893 -0.208553
118 -0.002070 0.072182 -0.204220
119 0.000235 0.058769 -0.210053
120 -0.000250 0.073827 -0.201380
121 0.000153 0.069482 -0.340045
122 0.000084 0.064277 -0.337957
123 -0.000021 0.070015 -0.334532
124 0.000216 0.065655 -0.334287
125 -0.000245 0.068881 -0.348037
126 -0.000085 0.062954 -0.349362
127 0.000049 -0.029932 -0.206622
128 0.000031 -0.030653 -0.209199
129 0.000031 -0.030799 -0.211626
130 -0.000049 -0.030997 -0.211323
131 -0.000065 -0.028824 -0.198324
132 -0.000048 -0.029051 -0.197600
133 -0.154157 0.231632 -0.140384
134 0.063427 0.108475 0.075203
----------------------------------------
Tot -0.071867 -0.841659 0.510820
----------------------------------------
Max 0.846910
Res 0.139010 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.295128 constrained
Stress-tensor-Voigt (kbar): -19.90 -17.24 -7.42 0.05 -0.48 -0.01
(Free)E + p*V (eV/cell) -118040.5501
Target enthalpy (eV/cell) -118089.7023
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 0.469 0.037 0.195 0.243 0.208 0.114 0.070 0.107
0.139 0.109 0.061 0.116 0.150
134 2.072 0.501 0.036 0.208 0.247 0.197 0.118 0.073 0.116
0.149 0.107 0.065 0.114 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.774 1.796 -0.016 1.761 1.749 1.738 -0.096 -0.084 -0.099
0.006 0.004 0.004 0.005 0.006
2 6.791 1.841 -0.030 1.652 1.923 1.681 -0.077 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
3 6.757 1.816 -0.020 1.732 1.744 1.731 -0.095 -0.081 -0.098
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.703 1.821 1.662 -0.087 -0.128 -0.069
0.007 0.007 0.007 0.007 0.005
5 6.759 1.817 -0.021 1.732 1.745 1.733 -0.096 -0.081 -0.099
0.006 0.004 0.003 0.006 0.008
6 6.767 1.875 -0.039 1.704 1.815 1.662 -0.087 -0.127 -0.069
0.007 0.007 0.007 0.007 0.005
7 6.757 1.822 -0.023 1.756 1.753 1.703 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.863 -0.037 1.647 1.852 1.713 -0.071 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.770 1.795 -0.016 1.760 1.749 1.733 -0.096 -0.084 -0.097
0.006 0.004 0.004 0.005 0.006
10 6.792 1.841 -0.030 1.652 1.924 1.681 -0.077 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.773 1.863 -0.036 1.688 1.859 1.661 -0.075 -0.135 -0.082
0.006 0.006 0.005 0.007 0.006
12 6.777 1.824 -0.026 1.755 1.743 1.735 -0.109 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.806 1.857 -0.042 1.789 1.708 1.767 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.792 1.859 -0.040 1.736 1.766 1.742 -0.098 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
27 6.806 1.857 -0.042 1.789 1.709 1.768 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.791 1.859 -0.040 1.735 1.766 1.742 -0.098 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.791 1.730 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.745 1.749 1.758 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.786 1.861 -0.040 1.758 1.736 1.738 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.859 -0.045 1.770 1.733 1.784 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.859 -0.045 1.770 1.733 1.783 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.784 1.731 1.767 -0.111 -0.098 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.785 1.857 -0.039 1.749 1.729 1.758 -0.097 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.822 1.854 -0.042 1.773 1.746 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.826 1.855 -0.043 1.769 1.758 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.778 1.754 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.755 1.755 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.753 1.769 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.770 1.758 1.767 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.762 1.753 1.767 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.764 1.754 1.765 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.140 0.315 0.261 1.972 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
14 11.209 0.347 0.239 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.234 0.236 0.245
15 11.141 0.315 0.261 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
16 11.207 0.348 0.238 1.972 1.979 1.975 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.233 0.236 0.244
17 11.182 0.308 0.304 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.002 0.227 0.238 0.208
18 11.193 0.365 0.230 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.236 0.255
19 11.198 0.395 0.208 1.975 1.982 1.975 1.984 1.970 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.179 0.298 0.319 1.976 1.977 1.967 1.967 1.973 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.232
21 11.198 0.396 0.207 1.975 1.982 1.975 1.984 1.969 0.008
0.005 0.008 0.004 0.007 0.237 0.229 0.212
22 11.179 0.295 0.319 1.976 1.977 1.968 1.967 1.973 0.004
0.006 0.009 0.008 0.005 0.204 0.234 0.233
23 11.175 0.329 0.296 1.982 1.963 1.967 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.196
24 11.213 0.375 0.232 1.971 1.982 1.976 1.977 1.975 0.006
0.004 0.008 0.006 0.006 0.203 0.236 0.257
37 11.198 0.385 0.209 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.228
38 11.202 0.368 0.222 1.977 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.237
39 11.170 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.228 0.431 0.187 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.234
41 11.171 0.337 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.229 0.431 0.187 1.976 1.980 1.977 1.980 1.977 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.235
43 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.209 0.372 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.230
45 11.214 0.386 0.215 1.978 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.233 0.239
46 11.176 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.226
47 11.200 0.389 0.208 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.212 0.378 0.218 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.237 0.234 0.230
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.233 0.231
64 11.162 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.233 0.231
66 11.163 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.227
70 11.176 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 0.230 0.230
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 0.231 0.232 0.227
72 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 0.229 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0223
* Maximum dynamic memory allocated = 343 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.46368191 0.42665518 0.38092002 2 1 O
0.48964316 0.91186411 0.37968783 2 2 O
0.97061896 0.17966270 0.38182727 2 3 O
0.98168191 0.65863000 0.38290467 2 4 O
0.66481393 0.17935304 0.38185650 2 5 O
0.65337784 0.65881047 0.38302195 2 6 O
0.81751204 0.39501176 0.38380366 2 7 O
0.81772233 0.91449759 0.38107641 2 8 O
0.17287982 0.42708908 0.38111347 2 9 O
0.14610431 0.91163352 0.37990750 2 10 O
0.31805683 0.16227199 0.38294457 2 11 O
0.31817446 0.65222769 0.38056698 2 12 O
0.62669787 0.35046954 0.36502141 3 13 Zn
0.65567463 0.82835400 0.37000357 3 14 Zn
1.00767911 0.35381789 0.36513187 3 15 Zn
0.98010101 0.82853064 0.37013241 3 16 Zn
0.31751293 0.30077687 0.36173557 3 17 Zn
0.31765247 0.84012636 0.37013239 3 18 Zn
0.48402636 0.07734987 0.37168299 3 19 Zn
0.50547479 0.61591782 0.36010483 3 20 Zn
0.15116719 0.07743616 0.37196546 3 21 Zn
0.13045894 0.61587867 0.36040049 3 22 Zn
0.81774200 0.05697453 0.36076344 3 23 Zn
0.81759142 0.58497477 0.36986241 3 24 Zn
0.64904521 0.33310249 0.32454757 2 25 O
0.65202296 0.82728828 0.32449760 2 26 O
0.98636762 0.33390943 0.32468387 2 27 O
0.98339105 0.82758056 0.32462056 2 28 O
0.31770100 0.32817223 0.32218889 2 29 O
0.31771154 0.82934443 0.32570532 2 30 O
0.48479482 0.08471809 0.32636243 2 31 O
0.48404778 0.58346258 0.32132750 2 32 O
0.15122519 0.08451214 0.32653343 2 33 O
0.15154635 0.58325471 0.32148587 2 34 O
0.81765185 0.08513247 0.32091981 2 35 O
0.81741851 0.57767087 0.32558506 2 36 O
0.81768724 0.41302523 0.30921594 3 37 Zn
0.81780214 0.91026625 0.30923930 3 38 Zn
0.15138893 0.41373024 0.30844084 3 39 Zn
0.15052137 0.91440172 0.31156322 3 40 Zn
0.48398304 0.41362720 0.30848965 3 41 Zn
0.48483560 0.91423295 0.31156322 3 42 Zn
0.64261912 0.16323136 0.30854632 3 43 Zn
0.65862223 0.66465920 0.30784331 3 44 Zn
0.31765543 0.15530194 0.30879741 3 45 Zn
0.31757656 0.67207589 0.30736179 3 46 Zn
0.99307818 0.16334795 0.30885561 3 47 Zn
0.97676491 0.66472744 0.30814810 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
0.31784513 0.50455852 0.39052126 1 133 Al
0.81800721 0.24406263 0.39305917 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 -5.3108 D
Electric field for dipole correction = -0.000000 0.000000 0.001468 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7511 -118089.5338 -118089.5338 0.0281 -4.1549
Dipole moment in unit cell = 0.0000 -0.0000 -3.4893 D
Electric field for dipole correction = -0.000000 0.000000 0.000964 Ry/Bohr/e
siesta: 2 -118089.8613 -118089.6998 -118089.6998 0.0329 -4.1781
Dipole moment in unit cell = 0.0000 -0.0000 -4.5248 D
Electric field for dipole correction = -0.000000 0.000000 0.001251 Ry/Bohr/e
siesta: 3 -118089.7440 -118089.6241 -118089.6241 0.0156 -4.2064
Dipole moment in unit cell = 0.0000 -0.0000 -4.6436 D
Electric field for dipole correction = -0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 4 -118089.7390 -118089.6385 -118089.6385 0.0134 -4.1931
Dipole moment in unit cell = 0.0000 -0.0000 -5.0145 D
Electric field for dipole correction = -0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 5 -118089.7348 -118089.7004 -118089.7004 0.0046 -4.1467
Dipole moment in unit cell = 0.0000 -0.0000 -4.8987 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 6 -118089.7328 -118089.7192 -118089.7192 0.0021 -4.1753
Dipole moment in unit cell = 0.0000 -0.0000 -4.9049 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 7 -118089.7328 -118089.7233 -118089.7233 0.0024 -4.1783
Dipole moment in unit cell = 0.0000 -0.0000 -4.9590 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 8 -118089.7319 -118089.7276 -118089.7276 0.0009 -4.1696
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: 9 -118089.7320 -118089.7278 -118089.7278 0.0008 -4.1698
Dipole moment in unit cell = 0.0000 -0.0000 -4.9423 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 10 -118089.7321 -118089.7300 -118089.7300 0.0004 -4.1700
Dipole moment in unit cell = 0.0000 -0.0000 -4.9484 D
Electric field for dipole correction = -0.000000 0.000000 0.001368 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7306
siesta: Atomic forces (eV/Ang):
1 -0.121926 0.008226 -0.080869
2 -0.071591 -0.132079 0.057491
3 0.018586 0.041659 0.028052
4 0.278355 0.181185 -0.113821
5 0.070762 0.044096 0.067068
6 -0.293125 0.158387 -0.186212
7 -0.001302 0.091344 0.019691
8 0.006006 0.445049 0.010645
9 -0.161388 -0.127751 -0.133104
10 0.058285 -0.079733 0.063139
11 -0.034546 -0.123651 0.101267
12 -0.018538 0.169113 -0.095106
13 0.103382 -0.107403 -0.008955
14 -0.064117 -0.233260 -0.015163
15 -0.083077 0.146752 0.001877
16 0.062945 -0.249838 -0.058123
17 0.028492 0.316369 0.106239
18 0.042612 -0.091097 -0.108739
19 0.040561 0.187103 -0.055409
20 0.070201 -0.040716 0.210473
21 0.001284 0.179168 -0.145115
22 -0.054984 -0.031473 0.154753
23 -0.005466 0.020946 0.102306
24 -0.061258 0.061067 -0.091366
25 -0.039474 -0.091293 -0.006758
26 0.001768 0.070553 0.010321
27 0.045663 -0.101057 0.012428
28 0.012399 0.072624 0.012479
29 -0.011332 0.048176 -0.210748
30 -0.010212 -0.012392 0.074897
31 0.003428 -0.093344 -0.013137
32 -0.049806 -0.116694 -0.361933
33 -0.047689 -0.078559 -0.024055
34 0.033183 -0.093015 -0.305297
35 0.009953 0.030690 0.033739
36 0.001878 -0.175346 0.016375
37 -0.008870 0.100579 0.090835
38 -0.017788 0.028164 0.064466
39 0.031478 -0.002257 0.058326
40 -0.047498 -0.127941 -0.098025
41 -0.014893 0.005444 0.043970
42 0.058964 -0.116869 -0.094185
43 0.037716 0.054941 -0.027911
44 0.173743 0.040388 0.003878
45 0.012237 -0.141848 -0.045195
46 0.004745 -0.066081 0.030682
47 -0.048483 0.039300 -0.034476
48 -0.162406 0.030205 0.027564
49 -0.003111 -0.032680 0.570347
50 -0.002828 -0.035107 0.280773
51 -0.015193 -0.011369 0.180813
52 0.012346 0.048925 0.883146
53 0.017985 -0.014375 0.188763
54 -0.008663 0.040076 0.875663
55 -0.071983 0.148647 0.682105
56 0.090364 -0.111131 0.386700
57 0.070615 0.147043 0.672561
58 -0.097099 -0.124451 0.382171
59 -0.000534 -0.002023 0.750241
60 0.000237 -0.056085 0.150826
61 -0.004314 -0.064796 0.043740
62 0.002793 0.081125 -0.192874
63 -0.013526 -0.142370 -0.091174
64 0.009472 0.092583 -0.090968
65 0.026611 -0.143047 -0.083854
66 -0.004186 0.097827 -0.081571
67 -0.000816 -0.124747 -0.228961
68 -0.002385 0.161633 -0.113578
69 0.007459 -0.114787 -0.281945
70 0.069488 0.103146 -0.094696
71 -0.002932 -0.104152 -0.290033
72 -0.064402 0.118606 -0.104150
73 0.000380 0.035068 0.036302
74 -0.002104 -0.025728 0.054489
75 0.008112 0.039688 0.005426
76 0.003947 -0.017301 0.071868
77 -0.003904 0.038846 -0.000818
78 0.003029 -0.020387 0.060732
79 0.000487 0.019505 0.118272
80 0.000848 -0.025935 0.020771
81 -0.003084 0.019377 0.109750
82 -0.005368 -0.019656 0.035463
83 0.005208 0.018273 0.116463
84 0.006102 -0.023165 0.044743
85 0.010903 0.003870 0.049841
86 -0.001130 0.068034 0.048825
87 -0.002709 0.001574 0.060286
88 -0.004445 0.075122 0.049392
89 -0.010315 0.002114 0.054932
90 0.002600 0.066977 0.052267
91 -0.000598 -0.007518 -0.155988
92 0.005172 -0.025150 -0.114245
93 0.000992 -0.005139 -0.162312
94 0.001880 -0.034854 -0.125193
95 -0.001332 -0.010621 -0.164205
96 -0.007587 -0.020276 -0.111620
97 0.000397 0.032742 0.167323
98 0.001228 0.010603 0.169100
99 -0.002288 0.032204 0.170556
100 0.000204 0.012982 0.170272
101 0.002403 0.031024 0.170562
102 0.000183 0.012405 0.171117
103 0.001988 -0.021731 0.037972
104 0.001965 -0.017171 0.021753
105 -0.001098 -0.021243 0.038340
106 0.000581 -0.017617 0.015353
107 -0.000551 -0.020278 0.039209
108 -0.001321 -0.016893 0.018578
109 -0.001266 -0.174948 -0.170747
110 -0.000352 -0.159387 -0.177114
111 0.001086 -0.174066 -0.170918
112 0.000166 -0.158821 -0.176526
113 -0.000896 -0.171816 -0.174046
114 -0.000735 -0.160541 -0.176277
115 -0.000578 0.061802 -0.209547
116 0.000418 0.074323 -0.202683
117 -0.000075 0.061464 -0.208455
118 -0.002150 0.072604 -0.203819
119 0.000355 0.058125 -0.209898
120 -0.000135 0.074521 -0.201256
121 0.000188 0.069393 -0.342040
122 0.000004 0.063732 -0.339867
123 0.000008 0.069811 -0.336537
124 0.000241 0.065191 -0.336192
125 -0.000294 0.068793 -0.350006
126 -0.000039 0.062409 -0.351246
127 0.000060 -0.029582 -0.204265
128 0.000011 -0.030352 -0.206827
129 0.000035 -0.030462 -0.209271
130 -0.000047 -0.030688 -0.208947
131 -0.000081 -0.028467 -0.195964
132 -0.000029 -0.028741 -0.195223
133 0.237216 -0.225470 -0.034275
134 -0.052995 -0.209123 0.037886
----------------------------------------
Tot -0.014849 -0.544226 -0.725175
----------------------------------------
Max 0.883146
Res 0.144107 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.445049 constrained
Stress-tensor-Voigt (kbar): -19.48 -17.28 -7.69 0.01 -0.31 0.00
(Free)E + p*V (eV/cell) -118040.7072
Target enthalpy (eV/cell) -118089.7306
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 2.024 0.461 0.037 0.193 0.248 0.207 0.113 0.069 0.110
0.143 0.114 0.059 0.118 0.152
134 2.082 0.509 0.036 0.208 0.246 0.199 0.117 0.073 0.118
0.148 0.107 0.066 0.113 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.792 -0.013 1.754 1.751 1.728 -0.095 -0.084 -0.095
0.006 0.004 0.003 0.005 0.006
2 6.796 1.840 -0.030 1.654 1.925 1.683 -0.076 -0.148 -0.080
0.006 0.006 0.004 0.006 0.007
3 6.749 1.815 -0.019 1.730 1.741 1.724 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.766 1.873 -0.038 1.702 1.818 1.663 -0.087 -0.128 -0.069
0.007 0.007 0.007 0.007 0.005
5 6.750 1.816 -0.019 1.730 1.743 1.723 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.765 1.875 -0.039 1.702 1.813 1.665 -0.087 -0.128 -0.070
0.006 0.007 0.007 0.007 0.005
7 6.761 1.824 -0.024 1.761 1.752 1.706 -0.108 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.783 1.863 -0.037 1.653 1.854 1.711 -0.073 -0.135 -0.084
0.006 0.006 0.006 0.007 0.007
9 6.769 1.794 -0.014 1.757 1.751 1.733 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
11 6.779 1.862 -0.036 1.690 1.860 1.664 -0.075 -0.135 -0.083
0.006 0.006 0.006 0.008 0.006
12 6.782 1.823 -0.025 1.760 1.745 1.736 -0.111 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.808 1.858 -0.042 1.790 1.711 1.766 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.787 1.859 -0.039 1.734 1.762 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.789 1.710 1.766 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.859 -0.039 1.733 1.762 1.740 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.790 1.728 1.767 -0.112 -0.097 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.745 1.750 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.785 1.861 -0.040 1.759 1.735 1.737 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.860 -0.045 1.772 1.730 1.785 -0.107 -0.097 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.862 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.820 1.859 -0.045 1.772 1.729 1.784 -0.107 -0.097 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.816 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.097 -0.105
0.007 0.007 0.005 0.007 0.007
36 6.783 1.858 -0.038 1.750 1.725 1.758 -0.098 -0.102 -0.100
0.006 0.007 0.006 0.007 0.006
49 6.824 1.854 -0.042 1.773 1.747 1.770 -0.106 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.753 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.755 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.758 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 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 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.317 0.260 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.212
14 11.205 0.348 0.238 1.972 1.980 1.974 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.233 0.235 0.243
15 11.143 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.230 0.212
16 11.204 0.348 0.238 1.972 1.980 1.974 1.980 1.974 0.005
0.004 0.007 0.004 0.006 0.233 0.235 0.243
17 11.176 0.305 0.306 1.982 1.966 1.967 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.236 0.208
18 11.191 0.368 0.227 1.970 1.985 1.975 1.980 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.234 0.253
19 11.192 0.384 0.214 1.975 1.982 1.974 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.177 0.300 0.317 1.976 1.977 1.965 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.231 0.231
21 11.192 0.386 0.212 1.975 1.982 1.974 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.229 0.213
22 11.177 0.296 0.319 1.976 1.977 1.966 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.205 0.232 0.232
23 11.178 0.337 0.291 1.982 1.964 1.967 1.981 1.969 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.212 0.372 0.235 1.970 1.982 1.975 1.977 1.974 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.258
37 11.196 0.382 0.210 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.231 0.230 0.229
38 11.208 0.374 0.220 1.977 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.229 0.234 0.238
39 11.173 0.341 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.234 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.236
41 11.173 0.341 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.225 0.236
43 11.199 0.388 0.209 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
44 11.213 0.373 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.238 0.234 0.231
45 11.216 0.387 0.215 1.978 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.233 0.240
46 11.177 0.345 0.231 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.226
47 11.201 0.392 0.207 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.214 0.375 0.221 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.238 0.234 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
64 11.161 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.179 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.350 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
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 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
72 11.176 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 0.230 0.231
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
117 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 344 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.46336445 0.42664037 0.38098682 2 1 O
0.48955522 0.91150958 0.37961768 2 2 O
0.97028167 0.17990904 0.38182059 2 3 O
0.98185814 0.65886992 0.38277712 2 4 O
0.66517396 0.17963915 0.38184400 2 5 O
0.65325102 0.65899639 0.38291603 2 6 O
0.81754778 0.39529296 0.38376557 2 7 O
0.81766655 0.91472698 0.38094215 2 8 O
0.17290512 0.42689995 0.38114674 2 9 O
0.14620725 0.91135745 0.37981443 2 10 O
0.31800421 0.16247992 0.38290769 2 11 O
0.31810577 0.65205624 0.38057450 2 12 O
0.62616529 0.35069595 0.36512505 3 13 Zn
0.65544642 0.82811282 0.36972623 3 14 Zn
1.00838519 0.35351632 0.36522162 3 15 Zn
0.98027278 0.82825978 0.36987181 3 16 Zn
0.31756979 0.30171438 0.36174537 3 17 Zn
0.31771730 0.83992067 0.37000576 3 18 Zn
0.48432425 0.07772116 0.37155843 3 19 Zn
0.50519100 0.61594326 0.36024939 3 20 Zn
0.15093570 0.07781463 0.37187173 3 21 Zn
0.13086789 0.61580168 0.36052458 3 22 Zn
0.81770276 0.05690505 0.36078126 3 23 Zn
0.81753749 0.58504087 0.36969731 3 24 Zn
0.64900390 0.33298603 0.32469862 2 25 O
0.65197458 0.82735591 0.32434930 2 26 O
0.98643619 0.33371271 0.32482905 2 27 O
0.98345612 0.82771595 0.32448798 2 28 O
0.31768161 0.32861613 0.32198022 2 29 O
0.31769486 0.82975841 0.32567901 2 30 O
0.48494692 0.08484998 0.32624773 2 31 O
0.48364955 0.58327598 0.32127270 2 32 O
0.15105487 0.08461838 0.32642361 2 33 O
0.15202799 0.58303327 0.32142626 2 34 O
0.81758166 0.08507837 0.32098273 2 35 O
0.81732861 0.57752611 0.32545592 2 36 O
0.81767592 0.41319210 0.30929177 3 37 Zn
0.81778661 0.91036056 0.30924026 3 38 Zn
0.15124338 0.41375381 0.30846726 3 39 Zn
0.15046844 0.91456584 0.31150134 3 40 Zn
0.48415257 0.41369081 0.30851978 3 41 Zn
0.48492767 0.91442191 0.31151187 3 42 Zn
0.64301714 0.16345799 0.30854425 3 43 Zn
0.65792074 0.66448587 0.30781177 3 44 Zn
0.31768470 0.15587222 0.30872148 3 45 Zn
0.31761469 0.67199253 0.30740042 3 46 Zn
0.99269651 0.16359680 0.30889118 3 47 Zn
0.97744985 0.66453697 0.30814852 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
0.31808538 0.50411707 0.39075834 1 133 Al
0.81787297 0.24417252 0.39302907 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 -4.6972 D
Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7455 -118089.8007 -118089.8007 0.0233 -4.1768
Dipole moment in unit cell = 0.0000 -0.0000 -5.5003 D
Electric field for dipole correction = -0.000000 0.000000 0.001520 Ry/Bohr/e
siesta: 2 -118089.7536 -118089.7313 -118089.7313 0.0131 -4.1177
Dipole moment in unit cell = 0.0000 -0.0000 -5.0375 D
Electric field for dipole correction = -0.000000 0.000000 0.001392 Ry/Bohr/e
siesta: 3 -118089.7415 -118089.7722 -118089.7722 0.0130 -4.1514
Dipole moment in unit cell = 0.0000 -0.0000 -4.9408 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 4 -118089.7415 -118089.7558 -118089.7558 0.0063 -4.1645
Dipole moment in unit cell = 0.0000 -0.0000 -4.8449 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 5 -118089.7422 -118089.7462 -118089.7462 0.0023 -4.1756
Dipole moment in unit cell = 0.0000 -0.0000 -4.8660 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 6 -118089.7416 -118089.7413 -118089.7413 0.0009 -4.1657
Dipole moment in unit cell = 0.0000 -0.0000 -4.8685 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 7 -118089.7416 -118089.7412 -118089.7412 0.0009 -4.1653
Dipole moment in unit cell = 0.0000 -0.0000 -4.8582 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 8 -118089.7415 -118089.7410 -118089.7410 0.0003 -4.1675
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: E_KS(eV) = -118089.7412
siesta: Atomic forces (eV/Ang):
1 -0.058773 -0.013251 -0.062495
2 -0.049146 -0.004098 0.036787
3 0.083747 -0.000607 0.029141
4 0.169390 0.146513 -0.075135
5 -0.036760 -0.008743 0.055174
6 -0.193881 0.137347 -0.141682
7 -0.004880 0.054247 0.032416
8 0.009330 0.291254 0.019221
9 -0.071209 -0.065102 -0.076135
10 0.040915 0.018920 0.049286
11 -0.015396 -0.077071 0.035604
12 -0.007404 0.055901 -0.036157
13 0.137969 -0.101095 -0.023782
14 -0.020579 -0.115953 0.105322
15 -0.161027 0.120670 -0.004868
16 0.025574 -0.117955 0.042871
17 0.011256 0.089216 0.015016
18 0.018017 -0.054074 -0.072608
19 -0.019507 0.056018 -0.008943
20 0.024653 -0.077120 0.079144
21 0.040744 0.041349 -0.107650
22 -0.038499 -0.066092 0.064843
23 -0.000052 0.076074 0.073457
24 -0.033715 0.067620 -0.019215
25 -0.027620 -0.068283 -0.030319
26 0.004826 0.043587 0.035596
27 0.025216 -0.071769 -0.017756
28 0.004741 0.038309 0.028945
29 -0.004140 -0.011477 -0.035444
30 -0.004111 -0.069893 0.051371
31 -0.014438 -0.077083 0.017614
32 0.002712 -0.082994 -0.208039
33 -0.017333 -0.061122 0.000857
34 -0.022468 -0.060046 -0.169287
35 0.015926 0.041437 0.007136
36 0.009513 -0.107513 0.046964
37 -0.003951 0.032516 0.042132
38 -0.010150 0.030949 0.038362
39 0.004978 -0.014079 0.027822
40 -0.027743 -0.112528 -0.086087
41 -0.003530 -0.009396 0.011761
42 0.030312 -0.108537 -0.090085
43 0.020128 0.021097 -0.038160
44 0.198492 0.040572 0.003342
45 0.003197 -0.165702 -0.016016
46 -0.003063 -0.004091 -0.011701
47 -0.028803 0.012074 -0.066303
48 -0.176149 0.027447 0.027315
49 -0.003706 -0.039479 0.601968
50 -0.003646 -0.030151 0.278131
51 -0.024099 -0.013920 0.185091
52 0.013064 0.049778 0.870434
53 0.027571 -0.016777 0.195073
54 -0.008356 0.041673 0.865129
55 -0.067752 0.151839 0.685259
56 0.086182 -0.112270 0.375178
57 0.065132 0.149424 0.681309
58 -0.094172 -0.126137 0.380618
59 0.000651 -0.000114 0.726833
60 0.001280 -0.050818 0.160413
61 -0.001606 -0.066671 0.039693
62 0.004320 0.081710 -0.188907
63 -0.013256 -0.143285 -0.091298
64 0.004982 0.090429 -0.092891
65 0.023587 -0.142742 -0.081953
66 -0.001312 0.096099 -0.081535
67 -0.001406 -0.118823 -0.225532
68 -0.002720 0.156947 -0.113229
69 0.009355 -0.113116 -0.283253
70 0.067727 0.101803 -0.093298
71 -0.004228 -0.100064 -0.292659
72 -0.062306 0.118739 -0.103896
73 -0.000081 0.034936 0.036400
74 -0.002412 -0.025235 0.055331
75 0.008164 0.039922 0.007329
76 0.004373 -0.017136 0.070917
77 -0.003513 0.038894 0.000398
78 0.002917 -0.020174 0.059334
79 0.000742 0.018726 0.118259
80 0.001028 -0.024992 0.020746
81 -0.003422 0.019070 0.108576
82 -0.005422 -0.019431 0.035886
83 0.005336 0.017602 0.116089
84 0.006007 -0.023123 0.045584
85 0.010580 0.004655 0.049930
86 -0.000359 0.067538 0.048940
87 -0.002962 0.002336 0.059504
88 -0.004619 0.074508 0.050097
89 -0.009743 0.002750 0.054327
90 0.002003 0.066412 0.051964
91 -0.000853 -0.007096 -0.155466
92 0.005282 -0.025566 -0.114586
93 0.001264 -0.005617 -0.162222
94 0.002036 -0.034768 -0.125411
95 -0.001349 -0.010224 -0.163878
96 -0.007855 -0.020870 -0.112116
97 0.000472 0.032574 0.167557
98 0.001295 0.010804 0.168804
99 -0.002206 0.032042 0.170528
100 0.000063 0.013142 0.170203
101 0.002280 0.030878 0.170652
102 0.000291 0.012595 0.171111
103 0.001940 -0.021711 0.037843
104 0.001917 -0.017202 0.021854
105 -0.001065 -0.021381 0.038158
106 0.000635 -0.017539 0.015549
107 -0.000506 -0.020398 0.038911
108 -0.001320 -0.016850 0.018670
109 -0.001232 -0.174889 -0.171009
110 -0.000459 -0.159449 -0.177079
111 0.001002 -0.174032 -0.171132
112 0.000236 -0.158918 -0.176461
113 -0.000845 -0.171768 -0.174157
114 -0.000699 -0.160598 -0.176396
115 -0.000529 0.061960 -0.209506
116 0.000428 0.074210 -0.202795
117 -0.000091 0.061638 -0.208483
118 -0.002125 0.072495 -0.203967
119 0.000316 0.058373 -0.209958
120 -0.000173 0.074323 -0.201304
121 0.000193 0.069381 -0.341648
122 0.000031 0.063873 -0.339500
123 -0.000006 0.069842 -0.336139
124 0.000240 0.065301 -0.335819
125 -0.000278 0.068783 -0.349624
126 -0.000055 0.062540 -0.350885
127 0.000057 -0.029653 -0.204733
128 0.000017 -0.030411 -0.207300
129 0.000034 -0.030530 -0.209739
130 -0.000048 -0.030749 -0.209421
131 -0.000077 -0.028540 -0.196433
132 -0.000034 -0.028803 -0.195698
133 0.105452 -0.070364 -0.071859
134 -0.015791 -0.103846 0.050358
----------------------------------------
Tot -0.060903 -0.698243 -0.258606
----------------------------------------
Max 0.870434
Res 0.133769 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.291254 constrained
Stress-tensor-Voigt (kbar): -19.60 -17.27 -7.59 0.02 -0.37 -0.01
(Free)E + p*V (eV/cell) -118040.7028
Target enthalpy (eV/cell) -118089.7412
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 2.022 0.464 0.037 0.193 0.246 0.207 0.114 0.070 0.109
0.141 0.112 0.060 0.117 0.151
134 2.079 0.506 0.036 0.208 0.247 0.198 0.117 0.073 0.117
0.148 0.107 0.066 0.113 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.793 -0.014 1.756 1.750 1.731 -0.095 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
2 6.795 1.840 -0.030 1.654 1.925 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
3 6.752 1.815 -0.019 1.730 1.742 1.726 -0.094 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
4 6.767 1.873 -0.038 1.702 1.819 1.663 -0.087 -0.128 -0.069
0.007 0.007 0.007 0.007 0.005
5 6.753 1.817 -0.020 1.731 1.743 1.727 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.765 1.875 -0.039 1.703 1.814 1.664 -0.087 -0.127 -0.069
0.007 0.007 0.007 0.007 0.005
7 6.760 1.823 -0.024 1.759 1.752 1.705 -0.108 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.863 -0.037 1.651 1.853 1.712 -0.072 -0.135 -0.084
0.005 0.006 0.006 0.007 0.007
9 6.769 1.794 -0.015 1.758 1.750 1.733 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.795 1.840 -0.030 1.654 1.925 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.007
11 6.777 1.862 -0.036 1.690 1.859 1.663 -0.075 -0.135 -0.083
0.006 0.006 0.006 0.007 0.006
12 6.780 1.824 -0.026 1.759 1.744 1.736 -0.110 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.807 1.858 -0.042 1.790 1.710 1.766 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.734 1.763 1.740 -0.097 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.789 1.709 1.767 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.788 1.859 -0.039 1.734 1.763 1.741 -0.097 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.045 1.791 1.729 1.766 -0.112 -0.097 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.745 1.750 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.786 1.861 -0.040 1.759 1.736 1.737 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.860 -0.045 1.772 1.731 1.785 -0.107 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.862 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.820 1.859 -0.045 1.771 1.731 1.784 -0.107 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.046 1.784 1.730 1.765 -0.110 -0.098 -0.105
0.007 0.007 0.005 0.007 0.007
36 6.784 1.858 -0.038 1.749 1.726 1.758 -0.098 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.769 1.757 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.753 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.755 1.754 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.758 1.766 -0.106 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.754 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.772 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -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 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
14 11.206 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005
0.004 0.007 0.005 0.006 0.233 0.236 0.244
15 11.142 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.348 0.238 1.972 1.980 1.975 1.980 1.975 0.005
0.004 0.007 0.004 0.006 0.233 0.235 0.243
17 11.178 0.306 0.305 1.982 1.966 1.967 1.982 1.968 0.006
0.008 0.009 0.006 0.002 0.226 0.237 0.208
18 11.191 0.367 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.194 0.388 0.212 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.178 0.299 0.318 1.976 1.977 1.966 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.232 0.232
21 11.194 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.229 0.212
22 11.178 0.296 0.319 1.976 1.977 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.205 0.233 0.232
23 11.177 0.334 0.292 1.982 1.964 1.967 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.213 0.373 0.234 1.971 1.982 1.976 1.977 1.974 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.258
37 11.196 0.383 0.209 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.231 0.230 0.228
38 11.206 0.372 0.221 1.977 1.980 1.974 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.234 0.237
39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.232 0.435 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.232 0.435 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.978 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
44 11.211 0.373 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.238 0.234 0.231
45 11.215 0.386 0.215 1.978 1.979 1.975 1.977 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.233 0.240
46 11.177 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.226
47 11.200 0.391 0.207 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.213 0.376 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.238 0.234 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.229 0.234 0.233
63 11.177 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
64 11.162 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.162 0.320 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
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 0.231 0.231 0.227
70 11.176 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
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 0.231 0.231 0.227
72 11.176 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 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0146
* Maximum dynamic memory allocated = 345 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.46328803 0.42656879 0.38080831 2 1 O
0.48927809 0.91190778 0.37975979 2 2 O
0.97133904 0.17960906 0.38187444 2 3 O
0.98296571 0.65956995 0.38281217 2 4 O
0.66445523 0.17923652 0.38194577 2 5 O
0.65189337 0.65969945 0.38282046 2 6 O
0.81746684 0.39532109 0.38386229 2 7 O
0.81780621 0.91641591 0.38113364 2 8 O
0.17232015 0.42668802 0.38098706 2 9 O
0.14640226 0.91181666 0.38000372 2 10 O
0.31794750 0.16171034 0.38300797 2 11 O
0.31813062 0.65263922 0.38050861 2 12 O
0.62787951 0.34974214 0.36496317 3 13 Zn
0.65556025 0.82762043 0.37022497 3 14 Zn
1.00628298 0.35469244 0.36510616 3 15 Zn
0.98026565 0.82778953 0.37025224 3 16 Zn
0.31758916 0.30119006 0.36175721 3 17 Zn
0.31777974 0.83980301 0.37004369 3 18 Zn
0.48381453 0.07765303 0.37169398 3 19 Zn
0.50572387 0.61539255 0.36020021 3 20 Zn
0.15153107 0.07763894 0.37181504 3 21 Zn
0.13007684 0.61544837 0.36047750 3 22 Zn
0.81774950 0.05750162 0.36087536 3 23 Zn
0.81733969 0.58541756 0.36986540 3 24 Zn
0.64883841 0.33266535 0.32446951 2 25 O
0.65207028 0.82756866 0.32458340 2 26 O
0.98655022 0.33346493 0.32462675 2 27 O
0.98341489 0.82781172 0.32469274 2 28 O
0.31767266 0.32800554 0.32217512 2 29 O
0.31768288 0.82878975 0.32579140 2 30 O
0.48465178 0.08417165 0.32641320 2 31 O
0.48414900 0.58294033 0.32101138 2 32 O
0.15112446 0.08407851 0.32655686 2 33 O
0.15127449 0.58289425 0.32123166 2 34 O
0.81779000 0.08542283 0.32091838 2 35 O
0.81751068 0.57697483 0.32568488 2 36 O
0.81765874 0.41321099 0.30926695 3 37 Zn
0.81772622 0.91045602 0.30929943 3 38 Zn
0.15145697 0.41363054 0.30847927 3 39 Zn
0.15031594 0.91360973 0.31144030 3 40 Zn
0.48392146 0.41355104 0.30850208 3 41 Zn
0.48505315 0.91346289 0.31143189 3 42 Zn
0.64269583 0.16332807 0.30848674 3 43 Zn
0.66030921 0.66496771 0.30785490 3 44 Zn
0.31767445 0.15406962 0.30878750 3 45 Zn
0.31754504 0.67206507 0.30733562 3 46 Zn
0.99293062 0.16337934 0.30874419 3 47 Zn
0.97525527 0.66495087 0.30819097 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
0.31861809 0.50417271 0.39036058 1 133 Al
0.81791122 0.24334011 0.39314441 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 -4.8954 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7793 -118089.6619 -118089.6619 0.0244 -4.1564
Dipole moment in unit cell = 0.0000 -0.0000 -4.8810 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 2 -118089.7979 -118089.7585 -118089.7585 0.0138 -4.1709
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: 3 -118089.7761 -118089.7270 -118089.7270 0.0094 -4.1665
Dipole moment in unit cell = 0.0000 -0.0000 -4.9412 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 4 -118089.7713 -118089.7526 -118089.7526 0.0033 -4.1546
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: 5 -118089.7717 -118089.7590 -118089.7590 0.0024 -4.1540
Dipole moment in unit cell = 0.0000 -0.0000 -4.8595 D
Electric field for dipole correction = -0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 6 -118089.7712 -118089.7676 -118089.7676 0.0009 -4.1650
Dipole moment in unit cell = 0.0000 -0.0000 -4.8766 D
Electric field for dipole correction = -0.000000 0.000000 0.001348 Ry/Bohr/e
siesta: 7 -118089.7710 -118089.7682 -118089.7682 0.0006 -4.1629
Dipole moment in unit cell = 0.0000 -0.0000 -4.9129 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 8 -118089.7708 -118089.7687 -118089.7687 0.0004 -4.1583
Dipole moment in unit cell = 0.0000 -0.0000 -4.9036 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7698
siesta: Atomic forces (eV/Ang):
1 0.181826 -0.122633 -0.154266
2 0.007098 -0.120614 0.040510
3 -0.118226 0.137379 0.055700
4 -0.137738 0.004324 0.031241
5 0.089958 0.086993 0.076773
6 0.119861 -0.005677 0.025292
7 -0.039539 -0.046584 0.059092
8 -0.005154 0.057311 0.044759
9 0.045071 0.004554 -0.076637
10 0.015518 -0.116457 0.019770
11 -0.007934 0.094090 0.038275
12 -0.009439 -0.047748 -0.056728
13 -0.020883 -0.071748 -0.015458
14 -0.006373 0.204008 -0.062545
15 0.011981 0.071237 -0.028612
16 0.028316 0.181105 -0.056178
17 -0.016745 0.060942 0.117748
18 -0.016686 -0.031598 -0.059459
19 0.065525 0.043802 -0.068039
20 -0.205942 -0.062242 -0.225523
21 -0.072792 0.077292 -0.090751
22 0.222198 -0.075853 -0.135458
23 0.018198 0.143173 -0.108685
24 0.019691 0.163226 0.007709
25 0.002234 -0.060732 0.032633
26 0.040452 -0.003706 0.009306
27 -0.015897 -0.064854 0.034581
28 -0.041060 0.008453 0.008920
29 0.001428 -0.023479 -0.209354
30 -0.004174 0.046267 0.022848
31 0.073961 -0.091164 -0.065185
32 0.063911 0.021651 -0.094761
33 -0.082071 -0.094160 -0.084234
34 -0.044931 0.014048 -0.087496
35 -0.020339 0.013155 0.073656
36 -0.011229 -0.118385 0.094868
37 0.007843 -0.026802 0.019304
38 -0.001631 0.061443 0.046192
39 0.041442 -0.024856 0.024032
40 0.010773 -0.058151 -0.018154
41 -0.041342 -0.025392 0.016749
42 -0.001015 -0.043515 -0.005885
43 -0.015107 -0.026354 -0.005510
44 -0.069670 0.045397 0.009701
45 0.007288 -0.008364 -0.019815
46 0.004794 -0.112765 0.043204
47 0.012400 -0.000028 0.025126
48 0.064748 0.042413 0.027191
49 -0.005259 -0.024573 0.596906
50 -0.003196 -0.038333 0.302973
51 -0.020524 -0.021202 0.168881
52 0.013223 0.042962 0.876563
53 0.025105 -0.026128 0.165292
54 -0.008927 0.033565 0.868864
55 -0.071012 0.142899 0.665059
56 0.112135 -0.100606 0.406325
57 0.068601 0.141556 0.640469
58 -0.119434 -0.114636 0.408322
59 -0.000362 -0.021486 0.747891
60 -0.000362 -0.039260 0.118720
61 -0.005689 -0.064771 0.040215
62 0.005434 0.075021 -0.212334
63 -0.016668 -0.129988 -0.095189
64 0.001474 0.081383 -0.071726
65 0.031022 -0.132095 -0.088060
66 0.002041 0.086214 -0.063265
67 -0.001894 -0.116157 -0.214838
68 -0.003292 0.144522 -0.124985
69 0.020585 -0.104536 -0.277948
70 0.062557 0.098191 -0.103543
71 -0.015012 -0.095759 -0.287861
72 -0.056823 0.115691 -0.115216
73 0.000456 0.034060 0.038042
74 -0.002430 -0.025070 0.054879
75 0.009153 0.036698 0.007678
76 0.006058 -0.014447 0.070270
77 -0.005036 0.036103 0.001555
78 0.001272 -0.017647 0.058109
79 0.000637 0.017574 0.112286
80 0.001070 -0.022968 0.023306
81 -0.005368 0.017624 0.108131
82 -0.004787 -0.018335 0.038350
83 0.007356 0.016699 0.114635
84 0.005289 -0.022168 0.048244
85 0.011038 0.006003 0.048975
86 -0.000029 0.065752 0.048649
87 -0.002701 0.005236 0.061119
88 -0.004757 0.072639 0.050958
89 -0.010468 0.004278 0.054349
90 0.001810 0.064633 0.051509
91 0.000709 -0.007998 -0.153438
92 0.005438 -0.024740 -0.116377
93 0.000971 -0.006129 -0.162159
94 0.002088 -0.034321 -0.126457
95 -0.002612 -0.011465 -0.161853
96 -0.008060 -0.019736 -0.113920
97 0.000399 0.031860 0.167154
98 0.001289 0.011290 0.168961
99 -0.002303 0.031640 0.170740
100 -0.000041 0.013690 0.170252
101 0.002442 0.030456 0.170751
102 0.000383 0.013161 0.171217
103 0.001986 -0.021585 0.037484
104 0.001917 -0.017352 0.022562
105 -0.000841 -0.021128 0.037545
106 0.000686 -0.017837 0.015989
107 -0.000730 -0.020175 0.038343
108 -0.001391 -0.017094 0.019181
109 -0.001417 -0.174437 -0.171018
110 -0.000458 -0.159876 -0.177034
111 0.001235 -0.173573 -0.171204
112 0.000219 -0.159328 -0.176377
113 -0.000893 -0.171256 -0.174327
114 -0.000685 -0.160922 -0.176331
115 -0.000437 0.062307 -0.209484
116 0.000519 0.073838 -0.202973
117 -0.000199 0.061956 -0.208382
118 -0.002233 0.072153 -0.204164
119 0.000331 0.058578 -0.209553
120 -0.000152 0.074053 -0.201483
121 0.000221 0.069350 -0.340980
122 0.000039 0.064070 -0.338781
123 0.000004 0.069777 -0.335423
124 0.000235 0.065548 -0.335128
125 -0.000328 0.068757 -0.348950
126 -0.000045 0.062768 -0.350161
127 0.000061 -0.029771 -0.205543
128 0.000015 -0.030524 -0.208109
129 0.000035 -0.030649 -0.210549
130 -0.000049 -0.030846 -0.210233
131 -0.000082 -0.028659 -0.197244
132 -0.000032 -0.028914 -0.196506
133 -0.160268 -0.046599 -0.018564
134 0.090428 -0.089694 0.026765
----------------------------------------
Tot 0.101279 -0.311817 -0.576757
----------------------------------------
Max 0.876563
Res 0.134098 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.225523 constrained
Stress-tensor-Voigt (kbar): -19.30 -17.37 -7.55 0.05 -0.30 -0.00
(Free)E + p*V (eV/cell) -118040.9989
Target enthalpy (eV/cell) -118089.7698
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 2.031 0.465 0.037 0.191 0.248 0.207 0.116 0.070 0.111
0.143 0.114 0.060 0.118 0.152
134 2.091 0.517 0.035 0.208 0.246 0.199 0.118 0.073 0.118
0.147 0.105 0.067 0.114 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.794 -0.014 1.755 1.751 1.734 -0.095 -0.083 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.795 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.149 -0.080
0.006 0.006 0.003 0.006 0.007
3 6.744 1.815 -0.018 1.728 1.738 1.718 -0.093 -0.080 -0.093
0.006 0.004 0.003 0.006 0.008
4 6.770 1.872 -0.039 1.701 1.821 1.666 -0.087 -0.128 -0.070
0.007 0.008 0.007 0.007 0.005
5 6.750 1.817 -0.020 1.730 1.742 1.723 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.771 1.874 -0.039 1.702 1.819 1.667 -0.086 -0.128 -0.070
0.007 0.008 0.007 0.007 0.005
7 6.759 1.824 -0.024 1.755 1.753 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.863 -0.037 1.649 1.854 1.714 -0.072 -0.135 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.765 1.793 -0.014 1.756 1.752 1.726 -0.095 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
10 6.795 1.841 -0.030 1.654 1.924 1.683 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.778 1.863 -0.036 1.691 1.859 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.777 1.823 -0.025 1.753 1.745 1.735 -0.108 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.039 1.733 1.762 1.738 -0.097 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.789 1.710 1.767 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.859 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.791 1.727 1.766 -0.112 -0.096 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.745 1.748 1.758 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.817 1.859 -0.044 1.769 1.730 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.007 0.006
33 6.784 1.862 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.816 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.007 0.006
35 6.815 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.098 -0.104
0.007 0.007 0.005 0.007 0.007
36 6.787 1.858 -0.039 1.750 1.725 1.763 -0.098 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.769 1.757 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.755 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.318 0.260 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
14 11.204 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.235 0.243
15 11.144 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.235 0.243
17 11.177 0.309 0.303 1.982 1.966 1.967 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.191 0.383 0.214 1.975 1.982 1.974 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.212
20 11.176 0.299 0.317 1.976 1.976 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.232 0.230
21 11.191 0.384 0.213 1.975 1.982 1.974 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.177 0.296 0.319 1.975 1.977 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.205 0.233 0.231
23 11.175 0.332 0.294 1.982 1.963 1.967 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.213 0.376 0.232 1.971 1.982 1.976 1.978 1.975 0.006
0.004 0.008 0.006 0.006 0.202 0.235 0.257
37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.230 0.230 0.229
38 11.210 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.234 0.237
39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.234 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.225 0.236
43 11.199 0.389 0.208 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
44 11.215 0.376 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
45 11.218 0.389 0.214 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.176 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.227
47 11.199 0.390 0.207 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.235
48 11.216 0.377 0.221 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 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 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
64 11.161 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
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 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
72 11.176 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 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 347 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.46329570 0.42657598 0.38082623 2 1 O
0.48930592 0.91186780 0.37974552 2 2 O
0.97123288 0.17963918 0.38186903 2 3 O
0.98285451 0.65949967 0.38280865 2 4 O
0.66452739 0.17927695 0.38193556 2 5 O
0.65202967 0.65962887 0.38283006 2 6 O
0.81747496 0.39531827 0.38385258 2 7 O
0.81779219 0.91624635 0.38111441 2 8 O
0.17237888 0.42670930 0.38100309 2 9 O
0.14638268 0.91177055 0.37998471 2 10 O
0.31795320 0.16178760 0.38299791 2 11 O
0.31812812 0.65258069 0.38051522 2 12 O
0.62770741 0.34983790 0.36497942 3 13 Zn
0.65554882 0.82766987 0.37017490 3 14 Zn
1.00649404 0.35457436 0.36511775 3 15 Zn
0.98026636 0.82783674 0.37021405 3 16 Zn
0.31758721 0.30124270 0.36175603 3 17 Zn
0.31777347 0.83981482 0.37003988 3 18 Zn
0.48386570 0.07765987 0.37168037 3 19 Zn
0.50567037 0.61544784 0.36020515 3 20 Zn
0.15147129 0.07765658 0.37182073 3 21 Zn
0.13015626 0.61548384 0.36048223 3 22 Zn
0.81774480 0.05744172 0.36086591 3 23 Zn
0.81735955 0.58537974 0.36984853 3 24 Zn
0.64885502 0.33269755 0.32449251 2 25 O
0.65206067 0.82754730 0.32455989 2 26 O
0.98653877 0.33348980 0.32464706 2 27 O
0.98341903 0.82780210 0.32467219 2 28 O
0.31767356 0.32806684 0.32215555 2 29 O
0.31768408 0.82888700 0.32578011 2 30 O
0.48468141 0.08423976 0.32639659 2 31 O
0.48409885 0.58297403 0.32103762 2 32 O
0.15111747 0.08413271 0.32654348 2 33 O
0.15135014 0.58290820 0.32125120 2 34 O
0.81776908 0.08538825 0.32092484 2 35 O
0.81749240 0.57703018 0.32566189 2 36 O
0.81766046 0.41320909 0.30926944 3 37 Zn
0.81773228 0.91044644 0.30929349 3 38 Zn
0.15143553 0.41364292 0.30847807 3 39 Zn
0.15033125 0.91370572 0.31144643 3 40 Zn
0.48394466 0.41356507 0.30850386 3 41 Zn
0.48504055 0.91355917 0.31143992 3 42 Zn
0.64272809 0.16334112 0.30849251 3 43 Zn
0.66006941 0.66491934 0.30785057 3 44 Zn
0.31767548 0.15425059 0.30878087 3 45 Zn
0.31755203 0.67205778 0.30734213 3 46 Zn
0.99290711 0.16340117 0.30875895 3 47 Zn
0.97547560 0.66490932 0.30818671 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
0.31856461 0.50416712 0.39040052 1 133 Al
0.81790738 0.24342368 0.39313283 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 -4.8965 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7712 -118089.7800 -118089.7800 0.0016 -4.1609
Dipole moment in unit cell = 0.0000 -0.0000 -4.9159 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 2 -118089.7712 -118089.7708 -118089.7708 0.0014 -4.1577
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: 3 -118089.7710 -118089.7753 -118089.7753 0.0006 -4.1594
Dipole moment in unit cell = 0.0000 -0.0000 -4.8928 D
Electric field for dipole correction = -0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 4 -118089.7711 -118089.7723 -118089.7723 0.0002 -4.1611
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: E_KS(eV) = -118089.7721
siesta: Atomic forces (eV/Ang):
1 0.158607 -0.112138 -0.145633
2 0.001673 -0.108930 0.041033
3 -0.096874 0.124412 0.052447
4 -0.109307 0.018672 0.020917
5 0.076125 0.078596 0.074478
6 0.090365 0.008893 0.009268
7 -0.036167 -0.036827 0.055692
8 -0.003654 0.078187 0.041201
9 0.032571 -0.002927 -0.076852
10 0.017714 -0.102931 0.023790
11 -0.008603 0.077135 0.039132
12 -0.009731 -0.036457 -0.054134
13 0.006289 -0.082238 -0.012739
14 -0.009607 0.174256 -0.054301
15 -0.015885 0.081484 -0.024680
16 0.029165 0.154520 -0.053355
17 -0.014196 0.065196 0.108363
18 -0.013132 -0.033581 -0.060701
19 0.058061 0.044703 -0.062231
20 -0.185319 -0.064469 -0.195822
21 -0.060465 0.074937 -0.092916
22 0.192589 -0.075575 -0.117173
23 0.015908 0.140576 -0.091428
24 0.012506 0.157297 0.006501
25 -0.000414 -0.061166 0.025282
26 0.037626 0.000543 0.011732
27 -0.012575 -0.065589 0.029686
28 -0.037365 0.010677 0.012003
29 0.000443 -0.022755 -0.193163
30 -0.004493 0.034596 0.024397
31 0.066112 -0.089947 -0.057584
32 0.059266 0.011833 -0.105178
33 -0.076524 -0.091163 -0.076649
34 -0.043041 0.007035 -0.095382
35 -0.016930 0.016240 0.067269
36 -0.009145 -0.118315 0.091212
37 0.006752 -0.021051 0.020616
38 -0.002395 0.063975 0.048301
39 0.037988 -0.023460 0.022737
40 0.007448 -0.066488 -0.025309
41 -0.040480 -0.024844 0.018477
42 0.000206 -0.050901 -0.012510
43 -0.011719 -0.025670 -0.013098
44 -0.031830 0.047262 0.003776
45 0.003133 -0.047910 -0.024935
46 0.003465 -0.101852 0.038348
47 0.008927 -0.000249 0.014049
48 0.032465 0.038683 0.025873
49 -0.005115 -0.025395 0.597744
50 -0.003324 -0.038309 0.300907
51 -0.020921 -0.020361 0.170362
52 0.013174 0.043796 0.875938
53 0.025400 -0.025163 0.168099
54 -0.008729 0.034505 0.868438
55 -0.070865 0.143188 0.666937
56 0.109980 -0.101262 0.403691
57 0.068364 0.141812 0.644314
58 -0.117400 -0.115273 0.406083
59 -0.000184 -0.019394 0.745852
60 -0.000187 -0.039889 0.122533
61 -0.005297 -0.064897 0.040233
62 0.005329 0.075473 -0.210755
63 -0.016485 -0.131177 -0.094999
64 0.001799 0.082187 -0.073420
65 0.030472 -0.133022 -0.087647
66 0.001749 0.087056 -0.064805
67 -0.001889 -0.116513 -0.215902
68 -0.003218 0.145828 -0.124026
69 0.019555 -0.105477 -0.278395
70 0.063170 0.098674 -0.102901
71 -0.013989 -0.096340 -0.288266
72 -0.057484 0.116094 -0.114506
73 0.000375 0.033858 0.037854
74 -0.002431 -0.024728 0.054945
75 0.009065 0.036832 0.007721
76 0.005967 -0.014541 0.070280
77 -0.004887 0.036185 0.001485
78 0.001343 -0.017736 0.058203
79 0.000664 0.017688 0.112667
80 0.001067 -0.023156 0.023126
81 -0.005106 0.017816 0.108004
82 -0.005014 -0.018522 0.038264
83 0.007091 0.016855 0.114603
84 0.005543 -0.022310 0.048161
85 0.010992 0.005947 0.049032
86 -0.000059 0.065859 0.048564
87 -0.002727 0.005008 0.060970
88 -0.004749 0.072739 0.050797
89 -0.010394 0.004217 0.054316
90 0.001825 0.064737 0.051435
91 0.000597 -0.007928 -0.153572
92 0.005410 -0.024823 -0.116246
93 0.000990 -0.006088 -0.162135
94 0.002087 -0.034328 -0.126406
95 -0.002521 -0.011368 -0.162000
96 -0.008033 -0.019842 -0.113791
97 0.000409 0.031888 0.167092
98 0.001290 0.011260 0.168865
99 -0.002292 0.031620 0.170620
100 -0.000074 0.013675 0.170224
101 0.002411 0.030437 0.170646
102 0.000413 0.013128 0.171190
103 0.001976 -0.021574 0.037397
104 0.001929 -0.017334 0.022484
105 -0.000858 -0.021130 0.037496
106 0.000687 -0.017765 0.015876
107 -0.000697 -0.020173 0.038294
108 -0.001408 -0.017035 0.019059
109 -0.001401 -0.174530 -0.170953
110 -0.000454 -0.159886 -0.176981
111 0.001217 -0.173670 -0.171128
112 0.000218 -0.159338 -0.176328
113 -0.000889 -0.171349 -0.174257
114 -0.000688 -0.160961 -0.176301
115 -0.000457 0.062310 -0.209414
116 0.000518 0.073910 -0.202938
117 -0.000180 0.061961 -0.208321
118 -0.002238 0.072222 -0.204127
119 0.000331 0.058591 -0.209523
120 -0.000154 0.074123 -0.201433
121 0.000223 0.069261 -0.341639
122 0.000042 0.063961 -0.339437
123 0.000004 0.069694 -0.336095
124 0.000233 0.065428 -0.335764
125 -0.000315 0.068662 -0.349610
126 -0.000056 0.062655 -0.350810
127 0.000062 -0.029665 -0.204783
128 0.000013 -0.030421 -0.207344
129 0.000035 -0.030547 -0.209785
130 -0.000049 -0.030743 -0.209469
131 -0.000083 -0.028553 -0.196483
132 -0.000029 -0.028811 -0.195741
133 -0.133777 -0.048934 -0.028322
134 0.081280 -0.093315 0.030520
----------------------------------------
Tot 0.073745 -0.370161 -0.574630
----------------------------------------
Max 0.875938
Res 0.132796 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.195822 constrained
Stress-tensor-Voigt (kbar): -19.34 -17.37 -7.54 0.05 -0.31 -0.00
(Free)E + p*V (eV/cell) -118040.9631
Target enthalpy (eV/cell) -118089.7721
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 2.030 0.464 0.037 0.192 0.248 0.207 0.116 0.070 0.110
0.143 0.114 0.060 0.118 0.152
134 2.090 0.516 0.035 0.208 0.246 0.199 0.118 0.073 0.118
0.147 0.105 0.067 0.114 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.794 -0.014 1.755 1.751 1.734 -0.095 -0.083 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.795 1.840 -0.030 1.654 1.925 1.683 -0.077 -0.149 -0.080
0.006 0.006 0.003 0.006 0.007
3 6.744 1.815 -0.018 1.729 1.739 1.719 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.770 1.872 -0.039 1.701 1.821 1.666 -0.087 -0.128 -0.070
0.007 0.008 0.007 0.007 0.005
5 6.750 1.817 -0.020 1.730 1.742 1.723 -0.094 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.771 1.874 -0.039 1.702 1.819 1.667 -0.086 -0.128 -0.070
0.007 0.008 0.007 0.007 0.005
7 6.759 1.824 -0.024 1.755 1.753 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.863 -0.037 1.649 1.854 1.714 -0.072 -0.135 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.765 1.793 -0.014 1.756 1.752 1.727 -0.095 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.654 1.924 1.683 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.778 1.863 -0.036 1.691 1.859 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.777 1.823 -0.025 1.754 1.745 1.735 -0.109 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.789 1.710 1.767 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.859 -0.039 1.733 1.762 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.791 1.727 1.766 -0.112 -0.097 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.745 1.748 1.758 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.817 1.859 -0.044 1.769 1.730 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.006
33 6.784 1.862 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.817 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.007 0.006
35 6.815 1.862 -0.045 1.784 1.730 1.764 -0.110 -0.098 -0.104
0.007 0.007 0.005 0.007 0.007
36 6.786 1.858 -0.039 1.750 1.725 1.762 -0.098 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.769 1.757 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.754 1.773 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.755 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -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 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.317 0.260 1.973 1.980 1.970 1.975 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.231 0.211
14 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.235 0.243
15 11.144 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.350 0.237 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.235 0.243
17 11.177 0.309 0.303 1.982 1.966 1.967 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.192 0.384 0.214 1.975 1.982 1.974 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.212
20 11.176 0.299 0.317 1.976 1.976 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.204 0.232 0.231
21 11.191 0.385 0.213 1.975 1.982 1.974 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.177 0.296 0.319 1.975 1.977 1.967 1.967 1.974 0.004
0.006 0.009 0.008 0.005 0.205 0.233 0.231
23 11.175 0.333 0.294 1.982 1.963 1.967 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.213 0.376 0.232 1.971 1.982 1.976 1.978 1.974 0.006
0.004 0.008 0.006 0.006 0.202 0.235 0.257
37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.230 0.230 0.229
38 11.209 0.374 0.220 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.234 0.237
39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.228
40 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
42 11.233 0.437 0.184 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.225 0.235
43 11.199 0.389 0.208 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
44 11.215 0.376 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
45 11.218 0.389 0.214 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.176 0.345 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.227
47 11.200 0.390 0.208 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.235
48 11.215 0.377 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 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 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
64 11.161 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.162 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
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 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
72 11.176 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 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 13. Mean atomic displacement = 0.0132
* Maximum dynamic memory allocated = 347 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.46427067 0.42590020 0.38051723 2 1 O
0.48913227 0.91152270 0.37989370 2 2 O
0.97131014 0.18013638 0.38197337 2 3 O
0.98288477 0.66007022 0.38285930 2 4 O
0.66454135 0.17944919 0.38210056 2 5 O
0.65171044 0.66014666 0.38277855 2 6 O
0.81718717 0.39513072 0.38398969 2 7 O
0.81786152 0.91780851 0.38129568 2 8 O
0.17220016 0.42655183 0.38079644 2 9 O
0.14662705 0.91149967 0.38014178 2 10 O
0.31785981 0.16170741 0.38311576 2 11 O
0.31808173 0.65276453 0.38040067 2 12 O
0.62888913 0.34874236 0.36485503 3 13 Zn
0.65556245 0.82831818 0.37043597 3 14 Zn
1.00499199 0.35581365 0.36500867 3 15 Zn
0.98045025 0.82838925 0.37039759 3 16 Zn
0.31750829 0.30125887 0.36190542 3 17 Zn
0.31773010 0.83954840 0.36998585 3 18 Zn
0.48390194 0.07786491 0.37168933 3 19 Zn
0.50482645 0.61472015 0.35991669 3 20 Zn
0.15147651 0.07795938 0.37166165 3 21 Zn
0.13087535 0.61482535 0.36029787 3 22 Zn
0.81787880 0.05862623 0.36080915 3 23 Zn
0.81730878 0.58651156 0.36996891 3 24 Zn
0.64874219 0.33214148 0.32437303 2 25 O
0.65236773 0.82769196 0.32473104 2 26 O
0.98653333 0.33295748 0.32455117 2 27 O
0.98314991 0.82792565 0.32482416 2 28 O
0.31767046 0.32753295 0.32203303 2 29 O
0.31764705 0.82843601 0.32588679 2 30 O
0.48491256 0.08328441 0.32643153 2 31 O
0.48481463 0.58281689 0.32072632 2 32 O
0.15066885 0.08326272 0.32653209 2 33 O
0.15057019 0.58285507 0.32099710 2 34 O
0.81779826 0.08570850 0.32096985 2 35 O
0.81755445 0.57600051 0.32593342 2 36 O
0.81769269 0.41310375 0.30927984 3 37 Zn
0.81767659 0.91086832 0.30939596 3 38 Zn
0.15182340 0.41342945 0.30851576 3 39 Zn
0.15027792 0.91269688 0.31137275 3 40 Zn
0.48352901 0.41333287 0.30851620 3 41 Zn
0.48512541 0.91263570 0.31137034 3 42 Zn
0.64243842 0.16311085 0.30843712 3 43 Zn
0.66145339 0.66550480 0.30788422 3 44 Zn
0.31768892 0.15278236 0.30879225 3 45 Zn
0.31752808 0.67153556 0.30734907 3 46 Zn
0.99312068 0.16325503 0.30867946 3 47 Zn
0.97422479 0.66540150 0.30824875 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
0.31805395 0.50393006 0.39009877 1 133 Al
0.81845855 0.24234692 0.39324947 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 -4.8521 D
Electric field for dipole correction = -0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7967 -118089.7285 -118089.7285 0.0253 -4.1771
Dipole moment in unit cell = 0.0000 -0.0000 -5.4331 D
Electric field for dipole correction = -0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 2 -118089.8027 -118089.7801 -118089.7801 0.0072 -4.0916
Dipole moment in unit cell = 0.0000 -0.0000 -5.1782 D
Electric field for dipole correction = -0.000000 0.000000 0.001431 Ry/Bohr/e
siesta: 3 -118089.7916 -118089.7618 -118089.7618 0.0106 -4.1283
Dipole moment in unit cell = 0.0000 -0.0000 -4.9157 D
Electric field for dipole correction = -0.000000 0.000000 0.001359 Ry/Bohr/e
siesta: 4 -118089.7917 -118089.7804 -118089.7804 0.0035 -4.1573
Dipole moment in unit cell = 0.0000 -0.0000 -4.8841 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 5 -118089.7919 -118089.7832 -118089.7832 0.0025 -4.1608
Dipole moment in unit cell = 0.0000 -0.0000 -4.9685 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: 6 -118089.7909 -118089.7888 -118089.7888 0.0007 -4.1527
Dipole moment in unit cell = 0.0000 -0.0000 -4.9683 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: 7 -118089.7910 -118089.7891 -118089.7891 0.0006 -4.1529
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: 8 -118089.7911 -118089.7899 -118089.7899 0.0003 -4.1554
Dipole moment in unit cell = 0.0000 -0.0000 -4.9618 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7905
siesta: Atomic forces (eV/Ang):
1 -0.168768 0.069717 -0.062130
2 -0.055789 0.030544 0.022302
3 0.082835 0.026534 -0.030816
4 0.105110 -0.064897 -0.105177
5 0.041132 0.004398 0.040513
6 -0.097375 -0.058707 -0.099844
7 -0.008816 -0.138507 0.063961
8 0.010406 0.057385 0.005991
9 -0.007531 -0.023147 -0.095251
10 0.056709 0.044319 -0.012470
11 -0.005158 0.067346 0.016021
12 -0.007277 -0.149839 -0.049307
13 -0.035805 -0.023647 -0.025405
14 0.059040 0.099570 -0.042817
15 0.099340 -0.056706 -0.007408
16 -0.037163 0.106558 -0.031001
17 0.014756 0.024891 -0.083894
18 0.000266 0.025880 -0.012304
19 0.049349 -0.084040 -0.032040
20 0.130950 0.103384 -0.095020
21 -0.073476 -0.076035 0.003466
22 -0.121480 0.132478 -0.078994
23 0.001465 0.014683 -0.050518
24 -0.003838 0.083163 -0.016751
25 0.000662 -0.052955 0.018201
26 0.036335 -0.012758 -0.018747
27 0.003084 -0.043627 0.048224
28 -0.041384 0.000079 -0.008752
29 -0.007964 -0.094786 -0.051805
30 0.001525 0.016835 -0.033740
31 0.051228 -0.085121 -0.071911
32 0.027376 0.045531 -0.104665
33 -0.039333 -0.099842 -0.087371
34 -0.009158 0.023518 -0.051429
35 -0.020542 0.025694 0.002066
36 -0.011545 -0.031162 0.018187
37 -0.008290 -0.050559 -0.005678
38 0.006444 0.026065 -0.005667
39 -0.026371 -0.035853 -0.007346
40 0.005441 0.036807 0.009179
41 0.034103 -0.031399 -0.002016
42 -0.000214 0.048112 0.025888
43 -0.006146 -0.020010 -0.016593
44 -0.168001 0.048177 0.011780
45 0.002207 0.213800 -0.016340
46 0.003606 -0.017784 0.016302
47 -0.000409 0.004814 0.025715
48 0.138944 0.033897 0.029788
49 -0.004831 -0.021351 0.598358
50 -0.003065 -0.037046 0.338818
51 -0.022562 -0.024250 0.166607
52 0.015387 0.035262 0.879376
53 0.026105 -0.030072 0.149882
54 -0.010880 0.025773 0.872213
55 -0.071188 0.131937 0.652182
56 0.126727 -0.088945 0.425142
57 0.068446 0.133426 0.626098
58 -0.133194 -0.103736 0.434857
59 -0.000727 -0.044644 0.754324
60 -0.001706 -0.027751 0.119169
61 -0.007147 -0.065086 0.035912
62 0.006697 0.068543 -0.218696
63 -0.017591 -0.121338 -0.100824
64 0.001382 0.071607 -0.059334
65 0.033281 -0.124075 -0.093521
66 0.001072 0.077394 -0.052265
67 -0.001538 -0.109518 -0.204851
68 -0.003098 0.132814 -0.133763
69 0.026047 -0.094375 -0.272726
70 0.054815 0.093109 -0.110398
71 -0.020865 -0.087102 -0.280854
72 -0.049445 0.112011 -0.123125
73 0.000698 0.033526 0.039243
74 -0.002530 -0.024087 0.053802
75 0.009433 0.034232 0.009763
76 0.006983 -0.011885 0.069199
77 -0.005642 0.033786 0.004222
78 0.000475 -0.015359 0.056690
79 0.000489 0.015494 0.108339
80 0.001066 -0.021205 0.026404
81 -0.006107 0.015774 0.106423
82 -0.004009 -0.016925 0.040308
83 0.008209 0.015077 0.112565
84 0.004507 -0.020941 0.050367
85 0.010730 0.007988 0.047949
86 0.000058 0.063892 0.048597
87 -0.002510 0.008040 0.061117
88 -0.004855 0.070396 0.051197
89 -0.010346 0.006287 0.053704
90 0.001808 0.062786 0.051181
91 0.001278 -0.008535 -0.151553
92 0.005107 -0.024624 -0.118195
93 0.000860 -0.006509 -0.161180
94 0.002118 -0.034016 -0.127177
95 -0.003070 -0.012157 -0.159900
96 -0.007766 -0.019387 -0.115667
97 0.000375 0.031051 0.167305
98 0.001302 0.011851 0.169087
99 -0.002210 0.031013 0.170973
100 -0.000078 0.014209 0.170277
101 0.002386 0.029819 0.170907
102 0.000445 0.013666 0.171263
103 0.001988 -0.021452 0.037004
104 0.001914 -0.017368 0.023282
105 -0.000829 -0.020915 0.037017
106 0.000653 -0.017873 0.016699
107 -0.000800 -0.020004 0.037815
108 -0.001362 -0.017100 0.019921
109 -0.001427 -0.174107 -0.171151
110 -0.000409 -0.160322 -0.176834
111 0.001271 -0.173231 -0.171379
112 0.000165 -0.159781 -0.176151
113 -0.000919 -0.170937 -0.174420
114 -0.000679 -0.161350 -0.176140
115 -0.000429 0.062755 -0.209276
116 0.000496 0.073439 -0.203109
117 -0.000203 0.062380 -0.208152
118 -0.002226 0.071771 -0.204303
119 0.000328 0.059003 -0.209252
120 -0.000138 0.073702 -0.201683
121 0.000226 0.069043 -0.341922
122 0.000040 0.064077 -0.339713
123 -0.000003 0.069448 -0.336347
124 0.000231 0.065555 -0.336065
125 -0.000318 0.068426 -0.349883
126 -0.000030 0.062794 -0.351095
127 0.000059 -0.029620 -0.204385
128 0.000011 -0.030355 -0.206946
129 0.000036 -0.030503 -0.209385
130 -0.000050 -0.030672 -0.209075
131 -0.000082 -0.028507 -0.196086
132 -0.000027 -0.028742 -0.195342
133 0.203351 -0.084567 0.020234
134 -0.043740 0.204469 0.118288
----------------------------------------
Tot 0.178908 -0.021905 -0.723666
----------------------------------------
Max 0.879376
Res 0.132114 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.213800 constrained
Stress-tensor-Voigt (kbar): -19.20 -17.30 -7.52 0.01 -0.38 -0.05
(Free)E + p*V (eV/cell) -118041.2529
Target enthalpy (eV/cell) -118089.7905
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 2.040 0.471 0.036 0.190 0.248 0.207 0.118 0.070 0.112
0.143 0.114 0.060 0.118 0.152
134 2.088 0.514 0.035 0.209 0.246 0.200 0.119 0.073 0.116
0.147 0.104 0.068 0.115 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.794 -0.013 1.750 1.752 1.726 -0.094 -0.084 -0.095
0.006 0.004 0.003 0.005 0.006
2 6.794 1.840 -0.030 1.655 1.924 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.731 1.736 1.723 -0.093 -0.079 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.699 1.821 1.665 -0.086 -0.129 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.752 1.818 -0.020 1.733 1.741 1.724 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.770 1.873 -0.039 1.701 1.820 1.667 -0.086 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.756 1.825 -0.024 1.751 1.752 1.706 -0.106 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.863 -0.037 1.648 1.852 1.714 -0.072 -0.135 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.767 1.795 -0.015 1.757 1.753 1.728 -0.096 -0.084 -0.097
0.006 0.004 0.004 0.005 0.006
10 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.777 1.864 -0.036 1.691 1.856 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.775 1.823 -0.025 1.750 1.744 1.734 -0.107 -0.084 -0.092
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.790 1.711 1.769 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.785 1.860 -0.039 1.733 1.761 1.738 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.788 1.710 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.817 1.858 -0.044 1.788 1.728 1.764 -0.111 -0.097 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.760 1.732 1.735 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.818 1.860 -0.045 1.769 1.730 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.006
33 6.784 1.861 -0.040 1.760 1.732 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.817 1.859 -0.044 1.769 1.729 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.006
35 6.816 1.862 -0.045 1.785 1.729 1.765 -0.110 -0.097 -0.105
0.007 0.007 0.005 0.007 0.007
36 6.786 1.858 -0.039 1.748 1.724 1.766 -0.098 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.768 1.757 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.768 1.756 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.140 0.316 0.260 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.204 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
15 11.144 0.320 0.259 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.230 0.213
16 11.205 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
17 11.179 0.311 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.193 0.386 0.213 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.212
20 11.177 0.304 0.314 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.232 0.230
21 11.193 0.386 0.212 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.179 0.299 0.317 1.975 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.232
23 11.175 0.330 0.296 1.982 1.963 1.966 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.213 0.376 0.233 1.971 1.982 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.235 0.257
37 11.194 0.379 0.212 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.229
38 11.211 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.237
39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
40 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.236
41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.228
42 11.234 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.236
43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.217 0.378 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.235 0.231
45 11.220 0.393 0.212 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.227
47 11.198 0.388 0.209 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.235
48 11.217 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
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 0.235 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.160 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 348 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.46414998 0.42598386 0.38055548 2 1 O
0.48915377 0.91156542 0.37987535 2 2 O
0.97130058 0.18007484 0.38196046 2 3 O
0.98288103 0.65999959 0.38285303 2 4 O
0.66453962 0.17942787 0.38208014 2 5 O
0.65174996 0.66008257 0.38278493 2 6 O
0.81722279 0.39515393 0.38397271 2 7 O
0.81785294 0.91761513 0.38127324 2 8 O
0.17222228 0.42657133 0.38082202 2 9 O
0.14659680 0.91153320 0.38012233 2 10 O
0.31787137 0.16171733 0.38310117 2 11 O
0.31808747 0.65274177 0.38041485 2 12 O
0.62874285 0.34887798 0.36487042 3 13 Zn
0.65556077 0.82823793 0.37040365 3 14 Zn
1.00517793 0.35566024 0.36502217 3 15 Zn
0.98042748 0.82832086 0.37037487 3 16 Zn
0.31751806 0.30125687 0.36188693 3 17 Zn
0.31773547 0.83958138 0.36999254 3 18 Zn
0.48389746 0.07783953 0.37168822 3 19 Zn
0.50493092 0.61481023 0.35995240 3 20 Zn
0.15147587 0.07792189 0.37168134 3 21 Zn
0.13078634 0.61490686 0.36032069 3 22 Zn
0.81786222 0.05847960 0.36081618 3 23 Zn
0.81731506 0.58637145 0.36995400 3 24 Zn
0.64875616 0.33221032 0.32438782 2 25 O
0.65232972 0.82767405 0.32470985 2 26 O
0.98653401 0.33302338 0.32456304 2 27 O
0.98318323 0.82791036 0.32480534 2 28 O
0.31767085 0.32759904 0.32204820 2 29 O
0.31765163 0.82849184 0.32587358 2 30 O
0.48488395 0.08340267 0.32642720 2 31 O
0.48472602 0.58283634 0.32076486 2 32 O
0.15072439 0.08337042 0.32653350 2 33 O
0.15066674 0.58286165 0.32102855 2 34 O
0.81779465 0.08566886 0.32096428 2 35 O
0.81754677 0.57612797 0.32589981 2 36 O
0.81768870 0.41311679 0.30927855 3 37 Zn
0.81768348 0.91081610 0.30938328 3 38 Zn
0.15177539 0.41345587 0.30851109 3 39 Zn
0.15028453 0.91282176 0.31138187 3 40 Zn
0.48358046 0.41336162 0.30851468 3 41 Zn
0.48511491 0.91275002 0.31137895 3 42 Zn
0.64247428 0.16313936 0.30844398 3 43 Zn
0.66128207 0.66543233 0.30788005 3 44 Zn
0.31768726 0.15296411 0.30879085 3 45 Zn
0.31753104 0.67160020 0.30734821 3 46 Zn
0.99309424 0.16327312 0.30868930 3 47 Zn
0.97437962 0.66534058 0.30824107 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
0.31811717 0.50395941 0.39013612 1 133 Al
0.81839032 0.24248021 0.39323503 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 -4.9628 D
Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7914 -118089.7982 -118089.7982 0.0217 -4.1531
Dipole moment in unit cell = 0.0000 -0.0000 -4.9026 D
Electric field for dipole correction = -0.000000 0.000000 0.001355 Ry/Bohr/e
siesta: 2 -118089.7919 -118089.7916 -118089.7916 0.0010 -4.1620
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 -118089.7918 -118089.7916 -118089.7916 0.0009 -4.1615
Dipole moment in unit cell = 0.0000 -0.0000 -4.9634 D
Electric field for dipole correction = -0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: 4 -118089.7913 -118089.7913 -118089.7913 0.0002 -4.1546
Dipole moment in unit cell = 0.0000 -0.0000 -4.9516 D
Electric field for dipole correction = -0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7914
siesta: Atomic forces (eV/Ang):
1 -0.131415 0.048047 -0.073384
2 -0.049067 0.014416 0.023934
3 0.057899 0.040009 -0.020293
4 0.080809 -0.055720 -0.091373
5 0.046290 0.012563 0.044363
6 -0.075283 -0.050784 -0.086761
7 -0.014065 -0.129559 0.062469
8 0.008970 0.059321 0.008844
9 -0.001391 -0.019132 -0.093331
10 0.051687 0.027849 -0.009606
11 -0.005546 0.068433 0.017353
12 -0.007568 -0.137725 -0.051976
13 -0.028939 -0.035304 -0.021638
14 0.047531 0.111371 -0.046484
15 0.083686 -0.031290 -0.010069
16 -0.028160 0.113196 -0.036460
17 0.008400 0.030123 -0.057002
18 -0.001784 0.018616 -0.018620
19 0.049633 -0.069279 -0.034969
20 0.094331 0.084994 -0.110445
21 -0.071513 -0.056780 -0.006893
22 -0.081170 0.105937 -0.094413
23 0.003126 0.036615 -0.059482
24 -0.001992 0.095615 -0.012683
25 0.001022 -0.054121 0.019386
26 0.036812 -0.010979 -0.014741
27 0.000887 -0.046045 0.046197
28 -0.041086 0.001167 -0.006718
29 -0.006876 -0.085601 -0.066502
30 0.001011 0.018632 -0.027243
31 0.052763 -0.086322 -0.070223
32 0.029324 0.041276 -0.102563
33 -0.043603 -0.098944 -0.086152
34 -0.013018 0.021538 -0.054915
35 -0.020002 0.024552 0.009918
36 -0.010444 -0.039421 0.026962
37 -0.006671 -0.047188 -0.002399
38 0.005856 0.028681 -0.000141
39 -0.020445 -0.033385 -0.005556
40 0.006265 0.023068 0.007461
41 0.023042 -0.033643 0.000467
42 0.000680 0.026634 0.023108
43 -0.008835 -0.019853 -0.015846
44 -0.153419 0.041302 0.010426
45 0.005111 0.181420 -0.021112
46 0.003198 -0.027341 0.017732
47 0.000959 0.005422 0.027583
48 0.125031 0.032695 0.033031
49 -0.004801 -0.021535 0.598801
50 -0.003160 -0.037401 0.335074
51 -0.022233 -0.023716 0.167612
52 0.015089 0.035884 0.879342
53 0.025804 -0.029415 0.152524
54 -0.010572 0.026467 0.872139
55 -0.071264 0.132938 0.654292
56 0.125362 -0.089838 0.423063
57 0.068523 0.134139 0.628675
58 -0.131857 -0.104659 0.432111
59 -0.000649 -0.042116 0.753677
60 -0.001573 -0.029012 0.119990
61 -0.006912 -0.064935 0.036216
62 0.006492 0.069253 -0.218223
63 -0.017436 -0.122424 -0.100240
64 0.001473 0.072857 -0.060995
65 0.032913 -0.125042 -0.092901
66 0.001172 0.078501 -0.053844
67 -0.001578 -0.110398 -0.206241
68 -0.003079 0.134559 -0.132845
69 0.025165 -0.095818 -0.273510
70 0.055936 0.093844 -0.109842
71 -0.019935 -0.088317 -0.281811
72 -0.050554 0.112529 -0.122422
73 0.000643 0.033325 0.039211
74 -0.002506 -0.023991 0.054080
75 0.009398 0.034417 0.009650
76 0.006895 -0.012087 0.069500
77 -0.005559 0.033948 0.004020
78 0.000526 -0.015511 0.057065
79 0.000529 0.015792 0.108951
80 0.001059 -0.021433 0.026247
81 -0.005977 0.016087 0.106700
82 -0.004171 -0.017126 0.040363
83 0.008070 0.015341 0.112907
84 0.004676 -0.021121 0.050404
85 0.010757 0.007793 0.048167
86 0.000079 0.064064 0.048632
87 -0.002537 0.007712 0.061209
88 -0.004842 0.070573 0.051208
89 -0.010351 0.006089 0.053864
90 0.001782 0.062954 0.051255
91 0.001207 -0.008456 -0.151911
92 0.005144 -0.024618 -0.118125
93 0.000873 -0.006492 -0.161412
94 0.002116 -0.034008 -0.127241
95 -0.003013 -0.012062 -0.160266
96 -0.007805 -0.019413 -0.115611
97 0.000371 0.031191 0.167228
98 0.001284 0.011865 0.169038
99 -0.002222 0.031104 0.170875
100 -0.000098 0.014240 0.170265
101 0.002394 0.029919 0.170819
102 0.000471 0.013700 0.171265
103 0.001980 -0.021532 0.036963
104 0.001913 -0.017480 0.023186
105 -0.000814 -0.021032 0.036996
106 0.000663 -0.017945 0.016576
107 -0.000801 -0.020096 0.037779
108 -0.001362 -0.017186 0.019786
109 -0.001426 -0.174091 -0.171243
110 -0.000418 -0.160223 -0.176968
111 0.001261 -0.173216 -0.171460
112 0.000170 -0.159680 -0.176293
113 -0.000913 -0.170919 -0.174517
114 -0.000680 -0.161263 -0.176297
115 -0.000434 0.062676 -0.209364
116 0.000500 0.073467 -0.203202
117 -0.000197 0.062304 -0.208244
118 -0.002233 0.071793 -0.204397
119 0.000326 0.058931 -0.209357
120 -0.000141 0.073724 -0.201755
121 0.000211 0.069268 -0.340753
122 0.000039 0.064267 -0.338528
123 -0.000000 0.069678 -0.335173
124 0.000230 0.065744 -0.334884
125 -0.000316 0.068650 -0.348713
126 -0.000042 0.062973 -0.349912
127 0.000059 -0.029821 -0.205853
128 0.000010 -0.030559 -0.208414
129 0.000036 -0.030706 -0.210853
130 -0.000050 -0.030875 -0.210544
131 -0.000081 -0.028709 -0.197554
132 -0.000026 -0.028946 -0.196810
133 0.163181 -0.082170 0.013924
134 -0.028264 0.168400 0.104723
----------------------------------------
Tot 0.155931 -0.069353 -0.722917
----------------------------------------
Max 0.879342
Res 0.130984 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.181420 constrained
Stress-tensor-Voigt (kbar): -19.21 -17.32 -7.53 0.02 -0.37 -0.05
(Free)E + p*V (eV/cell) -118041.2059
Target enthalpy (eV/cell) -118089.7914
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 2.039 0.470 0.037 0.190 0.248 0.207 0.117 0.070 0.112
0.143 0.114 0.060 0.118 0.152
134 2.088 0.514 0.035 0.209 0.246 0.200 0.119 0.073 0.116
0.147 0.104 0.068 0.114 0.143
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.794 -0.013 1.751 1.752 1.727 -0.094 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
2 6.795 1.840 -0.030 1.655 1.924 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.731 1.737 1.723 -0.093 -0.079 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.700 1.821 1.665 -0.086 -0.129 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.752 1.818 -0.020 1.732 1.742 1.724 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.770 1.873 -0.039 1.701 1.820 1.667 -0.086 -0.128 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.756 1.824 -0.024 1.752 1.752 1.706 -0.106 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.863 -0.036 1.648 1.852 1.714 -0.072 -0.135 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.767 1.795 -0.015 1.757 1.753 1.728 -0.096 -0.084 -0.097
0.006 0.004 0.004 0.005 0.006
10 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.775 1.823 -0.025 1.750 1.745 1.734 -0.108 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.790 1.711 1.769 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.039 1.733 1.761 1.738 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.788 1.710 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.786 1.860 -0.039 1.733 1.761 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.817 1.858 -0.044 1.789 1.728 1.764 -0.111 -0.097 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.746 1.747 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.760 1.732 1.735 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.818 1.860 -0.045 1.769 1.730 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.006
33 6.784 1.861 -0.040 1.760 1.732 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.817 1.859 -0.044 1.770 1.729 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.006
35 6.816 1.862 -0.045 1.785 1.729 1.765 -0.110 -0.097 -0.105
0.007 0.007 0.005 0.007 0.007
36 6.786 1.858 -0.039 1.748 1.724 1.765 -0.098 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.768 1.757 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.778 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.756 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.140 0.316 0.260 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.204 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
15 11.144 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.231 0.213
16 11.205 0.351 0.236 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
17 11.179 0.311 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.193 0.386 0.213 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.212
20 11.177 0.303 0.314 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.232 0.230
21 11.192 0.386 0.212 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.179 0.299 0.317 1.975 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.204 0.233 0.232
23 11.175 0.331 0.295 1.982 1.963 1.966 1.981 1.968 0.007
0.008 0.009 0.007 0.004 0.226 0.232 0.195
24 11.213 0.376 0.233 1.971 1.982 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.235 0.257
37 11.194 0.379 0.212 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.229
38 11.210 0.375 0.220 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.237
39 11.172 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
40 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.236
41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.228
42 11.233 0.437 0.185 1.976 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.236
43 11.198 0.387 0.209 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.217 0.377 0.221 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.235 0.231
45 11.220 0.393 0.213 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.177 0.344 0.232 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.229 0.227
47 11.198 0.388 0.208 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.227 0.235
48 11.217 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
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 0.235 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.160 0.318 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.233 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
72 11.176 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 14. Mean atomic displacement = 0.0115
* Maximum dynamic memory allocated = 349 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.46379805 0.42587001 0.38025868 2 1 O
0.48869237 0.91144390 0.38000124 2 2 O
0.97176668 0.18063055 0.38199487 2 3 O
0.98348396 0.66000081 0.38275070 2 4 O
0.66488293 0.17961226 0.38224618 2 5 O
0.65100963 0.66008232 0.38262663 2 6 O
0.81694445 0.39422744 0.38414807 2 7 O
0.81796036 0.91894541 0.38139740 2 8 O
0.17210253 0.42635487 0.38055892 2 9 O
0.14712055 0.91154136 0.38020471 2 10 O
0.31777395 0.16209669 0.38319884 2 11 O
0.31800427 0.65199208 0.38026865 2 12 O
0.62925886 0.34798450 0.36476249 3 13 Zn
0.65591285 0.82933331 0.37049601 3 14 Zn
1.00486122 0.35622489 0.36494052 3 15 Zn
0.98033670 0.82936887 0.37043429 3 16 Zn
0.31753037 0.30145545 0.36189539 3 17 Zn
0.31769594 0.83953446 0.36993220 3 18 Zn
0.48427861 0.07753150 0.37164266 3 19 Zn
0.50509511 0.61489590 0.35961410 3 20 Zn
0.15096193 0.07775215 0.37157365 3 21 Zn
0.13064070 0.61516616 0.36006969 3 22 Zn
0.81796707 0.05943589 0.36069449 3 23 Zn
0.81726950 0.58766490 0.37000937 3 24 Zn
0.64869430 0.33153009 0.32434280 2 25 O
0.65278438 0.82769408 0.32479337 2 26 O
0.98653708 0.33240831 0.32457164 2 27 O
0.98272095 0.82799350 0.32488881 2 28 O
0.31761922 0.32673528 0.32187591 2 29 O
0.31763621 0.82833173 0.32589927 2 30 O
0.48540736 0.08227573 0.32634611 2 31 O
0.48537738 0.58299839 0.32042406 2 32 O
0.15013373 0.08221681 0.32640071 2 33 O
0.15009392 0.58296393 0.32079242 2 34 O
0.81766791 0.08601917 0.32100638 2 35 O
0.81750933 0.57524914 0.32610582 2 36 O
0.81766024 0.41275661 0.30928143 3 37 Zn
0.81769165 0.91125465 0.30944596 3 38 Zn
0.15186560 0.41311578 0.30852611 3 39 Zn
0.15029710 0.91234706 0.31134754 3 40 Zn
0.48349198 0.41300842 0.30852294 3 41 Zn
0.48517190 0.91235004 0.31136999 3 42 Zn
0.64223260 0.16287370 0.30838685 3 43 Zn
0.66102205 0.66605031 0.30791592 3 44 Zn
0.31773246 0.15319915 0.30876701 3 45 Zn
0.31753947 0.67110846 0.30737836 3 46 Zn
0.99323225 0.16321738 0.30868078 3 47 Zn
0.97451609 0.66584741 0.30832738 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
0.31898379 0.50329931 0.38997126 1 133 Al
0.81852421 0.24287398 0.39345951 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 -4.7478 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8133 -118089.8371 -118089.8371 0.0288 -4.1914
Dipole moment in unit cell = 0.0000 -0.0000 -5.8586 D
Electric field for dipole correction = -0.000000 0.000000 0.001619 Ry/Bohr/e
siesta: 2 -118089.8247 -118089.7925 -118089.7925 0.0138 -4.0565
Dipole moment in unit cell = 0.0000 -0.0000 -5.2570 D
Electric field for dipole correction = -0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 3 -118089.8077 -118089.8192 -118089.8192 0.0155 -4.1280
Dipole moment in unit cell = 0.0000 -0.0000 -5.1008 D
Electric field for dipole correction = -0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 4 -118089.8076 -118089.8117 -118089.8117 0.0071 -4.1440
Dipole moment in unit cell = 0.0000 -0.0000 -4.9254 D
Electric field for dipole correction = -0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 5 -118089.8084 -118089.8079 -118089.8079 0.0025 -4.1636
Dipole moment in unit cell = 0.0000 -0.0000 -4.9430 D
Electric field for dipole correction = -0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 6 -118089.8078 -118089.8066 -118089.8066 0.0011 -4.1620
Dipole moment in unit cell = 0.0000 -0.0000 -4.9473 D
Electric field for dipole correction = -0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 7 -118089.8078 -118089.8065 -118089.8065 0.0011 -4.1617
Dipole moment in unit cell = 0.0000 -0.0000 -4.9618 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 8 -118089.8075 -118089.8067 -118089.8067 0.0004 -4.1616
Dipole moment in unit cell = 0.0000 -0.0000 -4.9656 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8069
siesta: Atomic forces (eV/Ang):
1 0.111794 -0.078667 -0.114337
2 -0.005664 0.015166 0.015958
3 -0.016457 0.028096 -0.012909
4 0.051047 0.035045 -0.067087
5 0.003837 -0.043614 0.010634
6 -0.064910 0.036117 -0.057496
7 -0.007852 0.153779 -0.006033
8 0.013476 0.052779 0.003028
9 0.139931 0.057334 -0.041031
10 0.006274 0.027981 -0.012294
11 0.018157 -0.034215 -0.063853
12 0.013233 -0.072110 -0.084165
13 -0.085576 0.080891 0.010874
14 0.062326 -0.106082 -0.006769
15 0.054068 -0.144058 0.028333
16 -0.025939 -0.099152 -0.001898
17 -0.016405 -0.069806 -0.110170
18 0.016363 -0.025909 0.011524
19 -0.067751 0.036042 0.015387
20 0.043695 0.080174 -0.016598
21 0.053783 0.037480 0.054902
22 -0.014084 0.050155 -0.100186
23 0.003904 -0.040596 0.054900
24 0.005708 -0.080554 -0.045528
25 -0.018041 -0.030227 0.003637
26 0.002542 0.021639 0.001096
27 0.009335 -0.015862 0.009682
28 -0.006381 0.022258 0.007351
29 0.004733 -0.013773 0.025442
30 0.007297 -0.028076 -0.043276
31 -0.031748 -0.019138 -0.042107
32 -0.046261 -0.014953 -0.069307
33 0.051454 -0.035610 -0.057193
34 0.063393 -0.026437 -0.044420
35 -0.008240 0.022310 -0.076533
36 -0.014849 0.052254 -0.076934
37 0.003562 -0.000276 -0.009779
38 0.004034 -0.004340 -0.056387
39 -0.067040 0.010694 -0.020899
40 -0.008190 0.064022 -0.008762
41 0.055293 0.009965 -0.021925
42 0.004438 0.052303 0.001533
43 0.005885 -0.002672 -0.049323
44 0.017581 0.036568 -0.014931
45 -0.007643 0.025438 0.029550
46 -0.003605 0.080405 -0.040468
47 -0.014192 -0.005381 0.002041
48 -0.004101 0.024539 0.022301
49 -0.005963 -0.027712 0.602933
50 -0.004163 -0.031907 0.362009
51 -0.021900 -0.030416 0.171823
52 0.013774 0.027379 0.875579
53 0.025973 -0.037930 0.151891
54 -0.007833 0.020135 0.873872
55 -0.071327 0.129940 0.641455
56 0.131941 -0.081180 0.430394
57 0.066442 0.132686 0.624955
58 -0.138642 -0.097332 0.455199
59 0.001553 -0.045984 0.744437
60 -0.002103 -0.023994 0.124111
61 -0.003886 -0.065584 0.031364
62 0.008227 0.073048 -0.208760
63 -0.019856 -0.124215 -0.102927
64 0.001680 0.073130 -0.053846
65 0.032067 -0.125497 -0.091528
66 -0.001246 0.080006 -0.046126
67 -0.001904 -0.106239 -0.208416
68 -0.003564 0.127251 -0.133875
69 0.026091 -0.092709 -0.273848
70 0.054313 0.087494 -0.112926
71 -0.020590 -0.082425 -0.283172
72 -0.048350 0.108363 -0.127257
73 0.000200 0.033831 0.040329
74 -0.002888 -0.024702 0.052643
75 0.009599 0.034384 0.011641
76 0.007401 -0.012394 0.068180
77 -0.005321 0.033764 0.005485
78 0.000379 -0.015942 0.055097
79 0.000645 0.014642 0.108164
80 0.001287 -0.020151 0.025831
81 -0.006216 0.015236 0.106094
82 -0.004464 -0.015594 0.039509
83 0.008183 0.013983 0.113107
84 0.004758 -0.019813 0.050072
85 0.010738 0.008643 0.047868
86 0.000210 0.063572 0.049841
87 -0.002745 0.008726 0.060601
88 -0.005080 0.070015 0.052284
89 -0.010123 0.006744 0.052820
90 0.001886 0.062400 0.051918
91 0.001204 -0.007797 -0.151212
92 0.004986 -0.025503 -0.118246
93 0.001165 -0.005821 -0.161029
94 0.002308 -0.034861 -0.127405
95 -0.003305 -0.011495 -0.159699
96 -0.007833 -0.020394 -0.115902
97 0.000431 0.030928 0.167537
98 0.001355 0.011954 0.168760
99 -0.002219 0.030883 0.171123
100 -0.000120 0.014337 0.169880
101 0.002320 0.029719 0.171192
102 0.000443 0.013817 0.170961
103 0.001943 -0.021683 0.036805
104 0.001858 -0.017151 0.023212
105 -0.000768 -0.021152 0.036883
106 0.000662 -0.017651 0.016707
107 -0.000770 -0.020238 0.037533
108 -0.001340 -0.016889 0.019837
109 -0.001444 -0.174214 -0.171337
110 -0.000424 -0.160247 -0.176663
111 0.001240 -0.173353 -0.171523
112 0.000132 -0.159749 -0.175934
113 -0.000872 -0.171071 -0.174565
114 -0.000634 -0.161280 -0.175967
115 -0.000401 0.062984 -0.209206
116 0.000495 0.073275 -0.203034
117 -0.000179 0.062616 -0.208151
118 -0.002192 0.071617 -0.204275
119 0.000275 0.059241 -0.209204
120 -0.000174 0.073536 -0.201636
121 0.000241 0.069008 -0.341762
122 0.000031 0.064152 -0.339634
123 -0.000009 0.069414 -0.336198
124 0.000220 0.065636 -0.336000
125 -0.000327 0.068381 -0.349745
126 -0.000020 0.062874 -0.351041
127 0.000059 -0.029652 -0.204522
128 0.000011 -0.030365 -0.207093
129 0.000036 -0.030539 -0.209520
130 -0.000051 -0.030683 -0.209225
131 -0.000081 -0.028544 -0.196222
132 -0.000024 -0.028755 -0.195489
133 -0.152504 0.033470 0.028159
134 0.085789 -0.070113 0.100688
----------------------------------------
Tot 0.242911 -0.235781 -0.697760
----------------------------------------
Max 0.875579
Res 0.129824 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.153779 constrained
Stress-tensor-Voigt (kbar): -19.11 -17.48 -7.64 0.06 -0.46 -0.04
(Free)E + p*V (eV/cell) -118041.0346
Target enthalpy (eV/cell) -118089.8069
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 2.034 0.467 0.037 0.190 0.248 0.208 0.118 0.070 0.110
0.142 0.114 0.060 0.118 0.152
134 2.083 0.511 0.035 0.211 0.246 0.201 0.116 0.073 0.115
0.147 0.105 0.069 0.113 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.796 -0.015 1.753 1.751 1.733 -0.095 -0.083 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.795 1.841 -0.030 1.656 1.923 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.745 1.814 -0.018 1.732 1.735 1.721 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.701 1.822 1.664 -0.087 -0.128 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.753 1.818 -0.021 1.735 1.741 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.770 1.873 -0.039 1.702 1.821 1.666 -0.087 -0.128 -0.070
0.007 0.007 0.007 0.007 0.005
7 6.760 1.825 -0.025 1.763 1.748 1.706 -0.109 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.864 -0.037 1.650 1.850 1.712 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.766 1.794 -0.014 1.758 1.754 1.724 -0.096 -0.084 -0.096
0.006 0.004 0.004 0.005 0.006
10 6.793 1.842 -0.030 1.656 1.921 1.681 -0.077 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.773 1.865 -0.036 1.690 1.852 1.663 -0.074 -0.134 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.775 1.823 -0.025 1.752 1.743 1.735 -0.108 -0.084 -0.092
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.790 1.711 1.769 -0.109 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.786 1.732 1.765 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.860 -0.045 1.770 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.758 1.734 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.770 1.732 1.782 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.728 1.767 -0.111 -0.097 -0.105
0.007 0.008 0.006 0.008 0.007
36 6.784 1.858 -0.039 1.746 1.721 1.767 -0.098 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.042 1.768 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.764 1.754 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.976 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.142 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.230 0.213
16 11.207 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.244
17 11.180 0.310 0.302 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.237 0.208
18 11.189 0.363 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.196 0.390 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.177 0.305 0.313 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.231 0.231
21 11.195 0.389 0.210 1.975 1.982 1.975 1.983 1.970 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.179 0.299 0.317 1.976 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.204 0.232 0.232
23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.232 0.196
24 11.213 0.378 0.233 1.971 1.983 1.975 1.978 1.973 0.005
0.004 0.008 0.006 0.006 0.201 0.235 0.257
37 11.195 0.380 0.211 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.210 0.374 0.220 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.237
39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
40 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
42 11.232 0.435 0.186 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
43 11.197 0.384 0.211 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.217 0.376 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.235 0.231
45 11.220 0.395 0.211 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.177 0.343 0.233 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.227
47 11.196 0.385 0.210 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.160 0.318 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 350 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.46383423 0.42588171 0.38028920 2 1 O
0.48873981 0.91145639 0.37998830 2 2 O
0.97171876 0.18057342 0.38199133 2 3 O
0.98342196 0.66000069 0.38276122 2 4 O
0.66484763 0.17959330 0.38222911 2 5 O
0.65108575 0.66008235 0.38264291 2 6 O
0.81697307 0.39432270 0.38413004 2 7 O
0.81794931 0.91880863 0.38138463 2 8 O
0.17211484 0.42637712 0.38058597 2 9 O
0.14706670 0.91154052 0.38019624 2 10 O
0.31778397 0.16205768 0.38318879 2 11 O
0.31801282 0.65206917 0.38028368 2 12 O
0.62920580 0.34807637 0.36477359 3 13 Zn
0.65587665 0.82922068 0.37048651 3 14 Zn
1.00489378 0.35616683 0.36494892 3 15 Zn
0.98034604 0.82926111 0.37042818 3 16 Zn
0.31752910 0.30143503 0.36189452 3 17 Zn
0.31770001 0.83953928 0.36993840 3 18 Zn
0.48423942 0.07756318 0.37164734 3 19 Zn
0.50507822 0.61488710 0.35964888 3 20 Zn
0.15101477 0.07776960 0.37158472 3 21 Zn
0.13065568 0.61513950 0.36009550 3 22 Zn
0.81795628 0.05933756 0.36070701 3 23 Zn
0.81727419 0.58753191 0.37000368 3 24 Zn
0.64870066 0.33160003 0.32434742 2 25 O
0.65273763 0.82769202 0.32478478 2 26 O
0.98653677 0.33247155 0.32457075 2 27 O
0.98276848 0.82798495 0.32488023 2 28 O
0.31762453 0.32682409 0.32189362 2 29 O
0.31763780 0.82834819 0.32589663 2 30 O
0.48535355 0.08239160 0.32635445 2 31 O
0.48531040 0.58298173 0.32045910 2 32 O
0.15019446 0.08233543 0.32641437 2 33 O
0.15015282 0.58295341 0.32081670 2 34 O
0.81768094 0.08598315 0.32100205 2 35 O
0.81751318 0.57533950 0.32608464 2 36 O
0.81766317 0.41279365 0.30928113 3 37 Zn
0.81769081 0.91120956 0.30943952 3 38 Zn
0.15185633 0.41315075 0.30852457 3 39 Zn
0.15029581 0.91239587 0.31135107 3 40 Zn
0.48350108 0.41304473 0.30852209 3 41 Zn
0.48516604 0.91239116 0.31137091 3 42 Zn
0.64225745 0.16290102 0.30839272 3 43 Zn
0.66104878 0.66598677 0.30791224 3 44 Zn
0.31772782 0.15317499 0.30876946 3 45 Zn
0.31753860 0.67115902 0.30737526 3 46 Zn
0.99321806 0.16322311 0.30868166 3 47 Zn
0.97450206 0.66579530 0.30831850 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
0.31889468 0.50336718 0.38998821 1 133 Al
0.81851045 0.24283349 0.39343643 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 -4.9842 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 -118089.8076 -118089.8036 -118089.8036 0.0025 -4.1577
Dipole moment in unit cell = 0.0000 -0.0000 -4.8521 D
Electric field for dipole correction = -0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: 2 -118089.8090 -118089.8086 -118089.8086 0.0016 -4.1734
Dipole moment in unit cell = 0.0000 -0.0000 -4.9370 D
Electric field for dipole correction = -0.000000 0.000000 0.001365 Ry/Bohr/e
siesta: 3 -118089.8081 -118089.8056 -118089.8056 0.0012 -4.1633
Dipole moment in unit cell = 0.0000 -0.0000 -4.9615 D
Electric field for dipole correction = -0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 4 -118089.8079 -118089.8074 -118089.8074 0.0003 -4.1606
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: E_KS(eV) = -118089.8074
siesta: Atomic forces (eV/Ang):
1 0.087480 -0.065064 -0.110503
2 -0.009806 0.015010 0.016865
3 -0.008670 0.029367 -0.014622
4 0.054131 0.026870 -0.069058
5 0.007372 -0.039009 0.013433
6 -0.066177 0.027993 -0.060336
7 -0.008751 0.126769 0.001003
8 0.012886 0.054027 0.003774
9 0.124021 0.050733 -0.047641
10 0.010853 0.027665 -0.012181
11 0.016190 -0.024074 -0.057260
12 0.010556 -0.077786 -0.081928
13 -0.078233 0.066413 0.003233
14 0.061273 -0.085685 -0.010479
15 0.057395 -0.132683 0.025454
16 -0.027687 -0.077468 -0.004842
17 -0.013887 -0.060552 -0.105061
18 0.014858 -0.021050 0.009492
19 -0.056886 0.021165 0.011887
20 0.047838 0.081247 -0.034076
21 0.038376 0.026745 0.047828
22 -0.023339 0.057771 -0.098424
23 0.003021 -0.031501 0.047221
24 0.005654 -0.060391 -0.042882
25 -0.016182 -0.032755 0.004766
26 0.005564 0.018344 -0.000572
27 0.008459 -0.019183 0.012558
28 -0.009388 0.020443 0.006165
29 0.003764 -0.020657 0.016642
30 0.006511 -0.024626 -0.041584
31 -0.024237 -0.026080 -0.044944
32 -0.040236 -0.010020 -0.073194
33 0.043047 -0.042315 -0.060208
34 0.056571 -0.022007 -0.044564
35 -0.009200 0.023118 -0.068875
36 -0.014921 0.043403 -0.067389
37 0.003190 -0.004678 -0.009335
38 0.004301 -0.001174 -0.050912
39 -0.061016 0.003806 -0.019473
40 -0.007315 0.062488 -0.007126
41 0.053655 0.005245 -0.020555
42 0.004310 0.051766 0.003568
43 0.005344 -0.003769 -0.045288
44 0.000700 0.037157 -0.010242
45 -0.006736 0.040206 0.020801
46 -0.002047 0.069819 -0.035289
47 -0.012647 -0.004436 0.005007
48 0.008436 0.022304 0.025684
49 -0.005882 -0.027173 0.602699
50 -0.004071 -0.032158 0.359857
51 -0.021822 -0.029873 0.171435
52 0.013867 0.028091 0.876132
53 0.025917 -0.037152 0.151993
54 -0.008057 0.020634 0.873950
55 -0.071320 0.130263 0.642940
56 0.131410 -0.082011 0.429658
57 0.066619 0.132804 0.625649
58 -0.138089 -0.097985 0.453094
59 0.001314 -0.045767 0.745267
60 -0.002043 -0.024271 0.123669
61 -0.004177 -0.065544 0.031556
62 0.008127 0.072636 -0.209787
63 -0.019574 -0.124042 -0.102698
64 0.001765 0.073116 -0.054249
65 0.032087 -0.125437 -0.091626
66 -0.001163 0.079842 -0.046690
67 -0.001937 -0.106599 -0.208207
68 -0.003499 0.128056 -0.133940
69 0.025932 -0.092950 -0.273986
70 0.054368 0.088038 -0.112833
71 -0.020382 -0.082978 -0.283137
72 -0.048482 0.108754 -0.127012
73 0.000240 0.033728 0.040120
74 -0.002874 -0.024707 0.052713
75 0.009562 0.034349 0.011393
76 0.007375 -0.012358 0.068372
77 -0.005317 0.033751 0.005305
78 0.000401 -0.015899 0.055324
79 0.000626 0.014801 0.108209
80 0.001281 -0.020265 0.025800
81 -0.006180 0.015361 0.106059
82 -0.004387 -0.015715 0.039480
83 0.008171 0.014176 0.113011
84 0.004686 -0.019916 0.050004
85 0.010734 0.008575 0.047952
86 0.000223 0.063641 0.049757
87 -0.002724 0.008645 0.060688
88 -0.005058 0.070044 0.052203
89 -0.010140 0.006692 0.052962
90 0.001851 0.062473 0.051873
91 0.001205 -0.007872 -0.151294
92 0.004994 -0.025423 -0.118243
93 0.001141 -0.005924 -0.161072
94 0.002290 -0.034774 -0.127374
95 -0.003280 -0.011564 -0.159777
96 -0.007827 -0.020305 -0.115874
97 0.000429 0.030965 0.167433
98 0.001345 0.011972 0.168730
99 -0.002222 0.030902 0.171033
100 -0.000125 0.014351 0.169869
101 0.002337 0.029739 0.171073
102 0.000462 0.013825 0.170943
103 0.001945 -0.021681 0.036762
104 0.001850 -0.017205 0.023161
105 -0.000763 -0.021159 0.036812
106 0.000671 -0.017685 0.016625
107 -0.000782 -0.020240 0.037465
108 -0.001336 -0.016940 0.019773
109 -0.001444 -0.174201 -0.171357
110 -0.000425 -0.160254 -0.176711
111 0.001240 -0.173344 -0.171540
112 0.000137 -0.159753 -0.175995
113 -0.000876 -0.171065 -0.174588
114 -0.000640 -0.161289 -0.176040
115 -0.000397 0.062966 -0.209233
116 0.000495 0.073299 -0.203082
117 -0.000183 0.062594 -0.208169
118 -0.002195 0.071645 -0.204322
119 0.000280 0.059224 -0.209233
120 -0.000172 0.073560 -0.201672
121 0.000238 0.069055 -0.341550
122 0.000041 0.064196 -0.339407
123 -0.000007 0.069463 -0.335973
124 0.000229 0.065668 -0.335760
125 -0.000328 0.068436 -0.349518
126 -0.000025 0.062906 -0.350808
127 0.000059 -0.029696 -0.204844
128 0.000011 -0.030410 -0.207414
129 0.000035 -0.030583 -0.209842
130 -0.000051 -0.030729 -0.209546
131 -0.000081 -0.028588 -0.196545
132 -0.000024 -0.028799 -0.195810
133 -0.116898 0.019695 0.026609
134 0.075373 -0.044720 0.102247
----------------------------------------
Tot 0.234498 -0.221164 -0.712563
----------------------------------------
Max 0.876132
Res 0.129182 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.132683 constrained
Stress-tensor-Voigt (kbar): -19.12 -17.47 -7.63 0.05 -0.45 -0.04
(Free)E + p*V (eV/cell) -118041.0407
Target enthalpy (eV/cell) -118089.8074
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 2.035 0.468 0.037 0.190 0.248 0.208 0.118 0.070 0.110
0.143 0.114 0.060 0.118 0.152
134 2.084 0.511 0.035 0.210 0.246 0.201 0.117 0.073 0.115
0.147 0.105 0.068 0.114 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.796 -0.015 1.753 1.751 1.732 -0.095 -0.083 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.795 1.841 -0.030 1.656 1.923 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.745 1.815 -0.018 1.732 1.736 1.721 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.701 1.821 1.664 -0.087 -0.128 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.753 1.818 -0.021 1.734 1.741 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.770 1.873 -0.039 1.702 1.821 1.666 -0.087 -0.128 -0.070
0.007 0.007 0.007 0.007 0.005
7 6.760 1.825 -0.025 1.762 1.748 1.706 -0.109 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.864 -0.037 1.650 1.850 1.713 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.766 1.795 -0.014 1.758 1.754 1.724 -0.096 -0.084 -0.096
0.006 0.004 0.004 0.005 0.006
10 6.794 1.842 -0.030 1.656 1.921 1.681 -0.077 -0.148 -0.078
0.006 0.006 0.004 0.006 0.006
11 6.774 1.865 -0.036 1.690 1.852 1.663 -0.074 -0.134 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.775 1.823 -0.025 1.752 1.743 1.735 -0.108 -0.084 -0.092
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.790 1.711 1.769 -0.109 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.039 1.733 1.761 1.739 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.786 1.732 1.765 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.747 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.860 -0.045 1.770 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.770 1.732 1.782 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.784 1.858 -0.039 1.746 1.721 1.767 -0.098 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.042 1.768 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.764 1.754 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.753 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.754 1.763 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.772 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.976 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.143 0.319 0.259 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.230 0.213
16 11.206 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
17 11.180 0.310 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.237 0.208
18 11.189 0.363 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.196 0.389 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.177 0.305 0.314 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.231 0.231
21 11.194 0.388 0.210 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.179 0.299 0.317 1.976 1.977 1.967 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.204 0.233 0.232
23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.232 0.196
24 11.213 0.378 0.233 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.235 0.257
37 11.194 0.380 0.211 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.210 0.374 0.220 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.237
39 11.172 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
40 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
42 11.233 0.435 0.185 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
43 11.197 0.384 0.211 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.217 0.376 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.235 0.231
45 11.220 0.394 0.211 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.177 0.343 0.233 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.227
47 11.197 0.386 0.210 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.378 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.235 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.160 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.228 0.232
67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 15. Mean atomic displacement = 0.0104
* Maximum dynamic memory allocated = 351 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.46435689 0.42533584 0.37991840 2 1 O
0.48837351 0.91149152 0.38009440 2 2 O
0.97193191 0.18112966 0.38198753 2 3 O
0.98424961 0.66019799 0.38258059 2 4 O
0.66512083 0.17942124 0.38235403 2 5 O
0.65007194 0.66028696 0.38244276 2 6 O
0.81672815 0.39468076 0.38423949 2 7 O
0.81812415 0.92002114 0.38146735 2 8 O
0.17308879 0.42661524 0.38034308 2 9 O
0.14748015 0.91174790 0.38022607 2 10 O
0.31786086 0.16211466 0.38315115 2 11 O
0.31805086 0.65103958 0.38005414 2 12 O
0.62886205 0.34801322 0.36471278 3 13 Zn
0.65661050 0.82926691 0.37052538 3 14 Zn
1.00518397 0.35554320 0.36494216 3 15 Zn
0.98005641 0.82933834 0.37045643 3 16 Zn
0.31741937 0.30111412 0.36172056 3 17 Zn
0.31780122 0.83935647 0.36991751 3 18 Zn
0.48399313 0.07752875 0.37163962 3 19 Zn
0.50558315 0.61553403 0.35938292 3 20 Zn
0.15102315 0.07786094 0.37160012 3 21 Zn
0.13036907 0.61572139 0.35977344 3 22 Zn
0.81804622 0.05969468 0.36071277 3 23 Zn
0.81729395 0.58788485 0.36996456 3 24 Zn
0.64852598 0.33094251 0.32432789 2 25 O
0.65306397 0.82783850 0.32483512 2 26 O
0.98661011 0.33195333 0.32459745 2 27 O
0.98240517 0.82818556 0.32494202 2 28 O
0.31762460 0.32614230 0.32181615 2 29 O
0.31768332 0.82806969 0.32584150 2 30 O
0.48547042 0.08150844 0.32622799 2 31 O
0.48537074 0.58300799 0.32012489 2 32 O
0.15019516 0.08131714 0.32623011 2 33 O
0.15027870 0.58285527 0.32059563 2 34 O
0.81752537 0.08636748 0.32091047 2 35 O
0.81736415 0.57511703 0.32609629 2 36 O
0.81767263 0.41253813 0.30926698 3 37 Zn
0.81773216 0.91147041 0.30939120 3 38 Zn
0.15139639 0.41296963 0.30850059 3 39 Zn
0.15024174 0.91256130 0.31131783 3 40 Zn
0.48389990 0.41286609 0.30849211 3 41 Zn
0.48523746 0.91252408 0.31137149 3 42 Zn
0.64215410 0.16271023 0.30828039 3 43 Zn
0.66089493 0.66663824 0.30791681 3 44 Zn
0.31769870 0.15361349 0.30879028 3 45 Zn
0.31752648 0.67136760 0.30733361 3 46 Zn
0.99319604 0.16315641 0.30868496 3 47 Zn
0.97465716 0.66626984 0.30841533 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
0.31843977 0.50310568 0.38993229 1 133 Al
0.81922933 0.24274830 0.39374872 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 -4.3497 D
Electric field for dipole correction = -0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8271 -118089.8468 -118089.8468 0.0227 -4.1996
Dipole moment in unit cell = 0.0000 -0.0000 -6.7538 D
Electric field for dipole correction = -0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 2 -118089.8890 -118089.7744 -118089.7744 0.0349 -3.9957
Dipole moment in unit cell = 0.0000 -0.0000 -5.0762 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 3 -118089.8153 -118089.8321 -118089.8321 0.0155 -4.1328
Dipole moment in unit cell = 0.0000 -0.0000 -5.1101 D
Electric field for dipole correction = -0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 4 -118089.8151 -118089.8290 -118089.8290 0.0135 -4.1322
Dipole moment in unit cell = 0.0000 -0.0000 -4.9000 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 5 -118089.8158 -118089.8142 -118089.8142 0.0027 -4.1701
Dipole moment in unit cell = 0.0000 -0.0000 -4.8385 D
Electric field for dipole correction = -0.000000 0.000000 0.001337 Ry/Bohr/e
siesta: 6 -118089.8152 -118089.8135 -118089.8135 0.0010 -4.1641
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: 7 -118089.8151 -118089.8131 -118089.8131 0.0010 -4.1597
Dipole moment in unit cell = 0.0000 -0.0000 -4.8636 D
Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 8 -118089.8149 -118089.8136 -118089.8136 0.0004 -4.1596
Dipole moment in unit cell = 0.0000 -0.0000 -4.8650 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8136
siesta: Atomic forces (eV/Ang):
1 -0.218685 0.108774 0.039409
2 0.104357 -0.030328 -0.017839
3 0.064174 -0.034749 -0.005671
4 -0.085354 0.008150 0.001794
5 0.110370 0.010668 0.021847
6 0.163765 0.028734 0.058802
7 0.048187 0.006287 -0.004594
8 0.020521 -0.103712 0.052250
9 -0.152745 -0.098957 -0.085514
10 -0.068316 -0.022563 -0.028264
11 -0.015687 -0.013939 -0.051187
12 0.011892 0.108481 -0.093521
13 0.109743 -0.028222 0.046448
14 0.023724 0.025267 0.014020
15 0.009228 -0.000733 0.074490
16 -0.000915 0.008904 0.016390
17 0.029957 0.000019 -0.024477
18 -0.002153 -0.028656 0.010228
19 0.011099 0.003781 0.008938
20 -0.178075 -0.095550 -0.064492
21 0.044156 -0.001555 0.029586
22 0.121533 -0.058815 -0.104969
23 -0.042408 0.046006 -0.056404
24 -0.011524 -0.110752 -0.000781
25 0.016744 -0.000510 -0.013022
26 -0.010775 0.039398 0.018660
27 -0.002342 0.004623 0.008544
28 0.022809 0.027185 0.017737
29 -0.010391 0.092247 -0.031404
30 -0.004272 0.016128 -0.003747
31 -0.040452 0.065855 0.001660
32 -0.023451 -0.005423 0.029598
33 0.037727 0.068798 0.015839
34 0.035304 -0.029817 -0.049599
35 0.010821 -0.025839 0.001681
36 -0.002809 0.062003 -0.078946
37 -0.015917 0.031709 0.015483
38 -0.004236 -0.010359 -0.027269
39 0.024026 0.009946 -0.028182
40 0.010334 -0.037643 -0.013395
41 -0.020907 0.010640 -0.013712
42 -0.009594 -0.025452 -0.013487
43 -0.014971 0.008263 -0.063703
44 0.062689 0.066664 -0.033049
45 0.012001 -0.113997 -0.022736
46 0.004584 0.026161 -0.056755
47 0.005100 -0.021648 -0.012658
48 -0.050549 0.046246 -0.012139
49 -0.004276 -0.032895 0.607270
50 -0.004433 -0.030080 0.351846
51 -0.025949 -0.036634 0.164604
52 0.008322 0.022463 0.867557
53 0.028037 -0.047318 0.132480
54 -0.001837 0.016785 0.869162
55 -0.069474 0.130581 0.608360
56 0.138796 -0.072800 0.423689
57 0.064993 0.134549 0.620416
58 -0.143693 -0.092275 0.478990
59 0.002673 -0.043690 0.735334
60 -0.005067 -0.020135 0.089573
61 0.000260 -0.061575 0.027120
62 0.009790 0.079644 -0.203132
63 -0.028698 -0.125686 -0.103219
64 -0.000452 0.075071 -0.045026
65 0.036146 -0.123387 -0.088663
66 -0.000815 0.085346 -0.040375
67 -0.000022 -0.109202 -0.207916
68 -0.002860 0.123900 -0.134286
69 0.027746 -0.095487 -0.280104
70 0.059705 0.080582 -0.117630
71 -0.024113 -0.079669 -0.288394
72 -0.054475 0.104123 -0.133410
73 -0.000354 0.033547 0.042553
74 -0.003090 -0.025887 0.052569
75 0.010851 0.034563 0.011402
76 0.008252 -0.012929 0.066988
77 -0.006049 0.033482 0.004646
78 -0.000222 -0.016900 0.053901
79 0.000402 0.015175 0.106980
80 0.001252 -0.019293 0.024217
81 -0.006964 0.015251 0.106674
82 -0.005656 -0.014532 0.039554
83 0.009197 0.013237 0.114378
84 0.005988 -0.018814 0.050126
85 0.011818 0.008730 0.047932
86 0.000724 0.063297 0.050747
87 -0.002952 0.008950 0.061643
88 -0.005126 0.070135 0.053516
89 -0.010987 0.006700 0.051861
90 0.001415 0.062146 0.052436
91 0.001831 -0.007326 -0.151168
92 0.005631 -0.025584 -0.117945
93 0.001396 -0.005399 -0.161588
94 0.002328 -0.035719 -0.128281
95 -0.004155 -0.010932 -0.159411
96 -0.008496 -0.020669 -0.115534
97 0.000499 0.030907 0.167382
98 0.001374 0.011957 0.168387
99 -0.002459 0.030877 0.171349
100 -0.000273 0.014434 0.169799
101 0.002495 0.029749 0.171505
102 0.000565 0.013889 0.170866
103 0.001909 -0.021824 0.036868
104 0.001805 -0.016969 0.023352
105 -0.000575 -0.021308 0.036764
106 0.000836 -0.017569 0.016533
107 -0.000930 -0.020371 0.037260
108 -0.001472 -0.016833 0.019592
109 -0.001629 -0.174314 -0.171356
110 -0.000543 -0.160182 -0.176541
111 0.001388 -0.173457 -0.171492
112 0.000240 -0.159729 -0.175808
113 -0.000836 -0.171089 -0.174758
114 -0.000618 -0.161173 -0.175928
115 -0.000271 0.063098 -0.209245
116 0.000635 0.073208 -0.203043
117 -0.000267 0.062727 -0.208247
118 -0.002307 0.071546 -0.204293
119 0.000233 0.059280 -0.209094
120 -0.000197 0.073454 -0.201501
121 0.000269 0.068993 -0.341638
122 0.000050 0.064190 -0.339574
123 -0.000026 0.069405 -0.336047
124 0.000213 0.065677 -0.335896
125 -0.000357 0.068365 -0.349627
126 -0.000050 0.062907 -0.350969
127 0.000066 -0.029678 -0.204636
128 0.000013 -0.030377 -0.207215
129 0.000035 -0.030560 -0.209634
130 -0.000051 -0.030686 -0.209344
131 -0.000087 -0.028573 -0.196338
132 -0.000027 -0.028768 -0.195612
133 0.298511 -0.064888 -0.050261
134 -0.163633 0.085955 -0.038934
----------------------------------------
Tot 0.280183 -0.272573 -0.493048
----------------------------------------
Max 0.869162
Res 0.130784 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.298511 constrained
Stress-tensor-Voigt (kbar): -18.90 -17.64 -7.73 -0.04 -0.53 -0.04
(Free)E + p*V (eV/cell) -118040.9780
Target enthalpy (eV/cell) -118089.8136
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 2.026 0.466 0.037 0.190 0.247 0.208 0.116 0.069 0.109
0.142 0.114 0.060 0.117 0.151
134 2.087 0.518 0.035 0.213 0.246 0.203 0.116 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.794 -0.014 1.753 1.753 1.727 -0.094 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
2 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.749 1.816 -0.019 1.733 1.735 1.725 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.769 1.872 -0.038 1.701 1.822 1.665 -0.087 -0.128 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.749 1.817 -0.020 1.735 1.738 1.721 -0.095 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.772 1.872 -0.039 1.704 1.822 1.667 -0.087 -0.128 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.864 -0.037 1.650 1.849 1.714 -0.072 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.773 1.796 -0.016 1.762 1.753 1.732 -0.097 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
10 6.793 1.842 -0.030 1.655 1.921 1.682 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.774 1.865 -0.036 1.692 1.851 1.662 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.779 1.823 -0.025 1.759 1.742 1.736 -0.110 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.790 1.712 1.769 -0.109 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.787 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.787 1.712 1.769 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.785 1.733 1.767 -0.111 -0.098 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.756 1.734 1.738 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.861 -0.045 1.769 1.735 1.783 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.756 1.736 1.738 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.769 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.729 1.766 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.745 1.721 1.768 -0.097 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.822 1.855 -0.042 1.765 1.755 1.769 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.317 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.143 0.320 0.258 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.230 0.213
16 11.208 0.355 0.234 1.972 1.980 1.975 1.981 1.975 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.244
17 11.179 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.237 0.209
18 11.191 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.255
19 11.197 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.176 0.304 0.314 1.976 1.976 1.966 1.967 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.231 0.231
21 11.196 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.177 0.298 0.318 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.203 0.232 0.233
23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.232 0.197
24 11.213 0.381 0.231 1.971 1.983 1.975 1.978 1.973 0.006
0.003 0.008 0.006 0.006 0.201 0.234 0.256
37 11.195 0.382 0.210 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.230 0.230 0.228
38 11.209 0.373 0.221 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.237
39 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.231 0.433 0.186 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.381 0.213 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.216 0.374 0.223 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.231
45 11.219 0.392 0.212 1.978 1.979 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.338 0.236 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.227
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.219 0.379 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.236 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.234
63 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.168 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.231 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 352 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.46417971 0.42552089 0.38004410 2 1 O
0.48849768 0.91147961 0.38005843 2 2 O
0.97185965 0.18094109 0.38198882 2 3 O
0.98396903 0.66013110 0.38264182 2 4 O
0.66502821 0.17947957 0.38231168 2 5 O
0.65041562 0.66021759 0.38251061 2 6 O
0.81681118 0.39455938 0.38420239 2 7 O
0.81806488 0.91961010 0.38143931 2 8 O
0.17275862 0.42653452 0.38042542 2 9 O
0.14733999 0.91167760 0.38021596 2 10 O
0.31783479 0.16209534 0.38316391 2 11 O
0.31803797 0.65138861 0.38013196 2 12 O
0.62897858 0.34803463 0.36473340 3 13 Zn
0.65636172 0.82925124 0.37051221 3 14 Zn
1.00508559 0.35575461 0.36494445 3 15 Zn
0.98015459 0.82931216 0.37044685 3 16 Zn
0.31745657 0.30122291 0.36177953 3 17 Zn
0.31776691 0.83941845 0.36992459 3 18 Zn
0.48407662 0.07754042 0.37164224 3 19 Zn
0.50541198 0.61531472 0.35947308 3 20 Zn
0.15102031 0.07782997 0.37159490 3 21 Zn
0.13046623 0.61552413 0.35988262 3 22 Zn
0.81801573 0.05957362 0.36071082 3 23 Zn
0.81728725 0.58776521 0.36997782 3 24 Zn
0.64858520 0.33116541 0.32433451 2 25 O
0.65295334 0.82778884 0.32481805 2 26 O
0.98658524 0.33212901 0.32458840 2 27 O
0.98252833 0.82811755 0.32492107 2 28 O
0.31762458 0.32637343 0.32184241 2 29 O
0.31766789 0.82816411 0.32586019 2 30 O
0.48543080 0.08180784 0.32627086 2 31 O
0.48535029 0.58299909 0.32023818 2 32 O
0.15019492 0.08166234 0.32629257 2 33 O
0.15023602 0.58288854 0.32067057 2 34 O
0.81757811 0.08623719 0.32094152 2 35 O
0.81741467 0.57519245 0.32609234 2 36 O
0.81766942 0.41262475 0.30927178 3 37 Zn
0.81771814 0.91138198 0.30940758 3 38 Zn
0.15155231 0.41303103 0.30850872 3 39 Zn
0.15026007 0.91250522 0.31132910 3 40 Zn
0.48376470 0.41292665 0.30850227 3 41 Zn
0.48521325 0.91247902 0.31137130 3 42 Zn
0.64218914 0.16277491 0.30831847 3 43 Zn
0.66094709 0.66641739 0.30791526 3 44 Zn
0.31770857 0.15346484 0.30878322 3 45 Zn
0.31753059 0.67129689 0.30734773 3 46 Zn
0.99320350 0.16317902 0.30868384 3 47 Zn
0.97460458 0.66610897 0.30838250 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
0.31859399 0.50319433 0.38995125 1 133 Al
0.81898563 0.24277718 0.39364286 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 -5.0616 D
Electric field for dipole correction = -0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8167 -118089.8022 -118089.8022 0.0067 -4.1477
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: 2 -118089.8310 -118089.8183 -118089.8183 0.0107 -4.2211
Dipole moment in unit cell = 0.0000 -0.0000 -4.8618 D
Electric field for dipole correction = -0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 3 -118089.8173 -118089.8072 -118089.8072 0.0049 -4.1661
Dipole moment in unit cell = 0.0000 -0.0000 -4.8810 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 4 -118089.8171 -118089.8094 -118089.8094 0.0037 -4.1623
Dipole moment in unit cell = 0.0000 -0.0000 -4.8875 D
Electric field for dipole correction = -0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 5 -118089.8171 -118089.8145 -118089.8145 0.0011 -4.1576
Dipole moment in unit cell = 0.0000 -0.0000 -4.8972 D
Electric field for dipole correction = -0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 6 -118089.8169 -118089.8164 -118089.8164 0.0005 -4.1604
Dipole moment in unit cell = 0.0000 -0.0000 -4.8963 D
Electric field for dipole correction = -0.000000 0.000000 0.001353 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8164
siesta: Atomic forces (eV/Ang):
1 -0.114622 0.051769 -0.009093
2 0.068118 -0.016416 -0.007629
3 0.039188 -0.010665 -0.008290
4 -0.040697 0.013643 -0.021798
5 0.076503 -0.004887 0.017783
6 0.090109 0.027651 0.018957
7 0.030573 0.044501 -0.002886
8 0.018261 -0.050879 0.036339
9 -0.059283 -0.048708 -0.070652
10 -0.043781 -0.007036 -0.024179
11 -0.005611 -0.016245 -0.054852
12 0.011189 0.045505 -0.090600
13 0.051657 0.001600 0.037939
14 0.031592 -0.010752 0.006650
15 0.016847 -0.045849 0.056969
16 -0.008502 -0.019226 0.008378
17 0.015855 -0.017482 -0.059799
18 0.001745 -0.023108 0.011840
19 -0.013470 0.010682 0.010714
20 -0.104074 -0.034188 -0.060647
21 0.041853 0.007938 0.035003
22 0.068366 -0.025689 -0.122760
23 -0.026360 0.022858 -0.021300
24 -0.007374 -0.091204 -0.015724
25 0.005570 -0.010898 -0.007843
26 -0.007205 0.033239 0.010969
27 0.001514 -0.002722 0.009410
28 0.013743 0.025243 0.012427
29 -0.006176 0.056697 -0.016915
30 -0.000686 0.001538 -0.017362
31 -0.035223 0.035915 -0.013782
32 -0.028457 -0.005979 -0.005382
33 0.038511 0.031272 -0.008019
34 0.043178 -0.025997 -0.047785
35 0.004556 -0.010108 -0.021170
36 -0.007410 0.055750 -0.076128
37 -0.009324 0.021213 0.009551
38 -0.001894 -0.006611 -0.036580
39 -0.001904 0.008953 -0.024053
40 0.006094 -0.004741 -0.009810
41 0.005944 0.007620 -0.015826
42 -0.001616 0.002375 -0.009232
43 -0.007473 0.001919 -0.054002
44 0.042271 0.055971 -0.029038
45 0.003752 -0.060622 -0.012343
46 0.001185 0.039824 -0.048613
47 -0.000300 -0.019055 -0.008357
48 -0.031868 0.037043 -0.001624
49 -0.005065 -0.031266 0.606041
50 -0.004343 -0.030294 0.354746
51 -0.024406 -0.034846 0.167147
52 0.010311 0.023854 0.870791
53 0.027373 -0.044422 0.139051
54 -0.003997 0.017678 0.871424
55 -0.070573 0.130477 0.619987
56 0.135810 -0.075455 0.425674
57 0.065784 0.133997 0.622676
58 -0.141393 -0.093905 0.470977
59 0.002460 -0.044428 0.739268
60 -0.004017 -0.021223 0.100793
61 -0.001245 -0.062909 0.028686
62 0.009294 0.077179 -0.205360
63 -0.025498 -0.125103 -0.103115
64 0.000396 0.074245 -0.047555
65 0.034674 -0.124049 -0.089610
66 -0.001043 0.083358 -0.042296
67 -0.000689 -0.108184 -0.208167
68 -0.003122 0.125353 -0.134282
69 0.027036 -0.094469 -0.278278
70 0.057747 0.083092 -0.116320
71 -0.022731 -0.080663 -0.286752
72 -0.052257 0.105631 -0.131553
73 -0.000152 0.033563 0.041813
74 -0.003102 -0.025630 0.052767
75 0.010349 0.034467 0.011571
76 0.007875 -0.012806 0.067816
77 -0.005721 0.033533 0.005050
78 0.000152 -0.016673 0.054664
79 0.000491 0.015213 0.107585
80 0.001327 -0.019554 0.024916
81 -0.006671 0.015325 0.106526
82 -0.005145 -0.014908 0.039581
83 0.008816 0.013679 0.114028
84 0.005388 -0.019216 0.050113
85 0.011460 0.008647 0.047878
86 0.000557 0.063440 0.050394
87 -0.002888 0.008839 0.061216
88 -0.005107 0.070135 0.052902
89 -0.010696 0.006654 0.052115
90 0.001571 0.062292 0.052148
91 0.001607 -0.007548 -0.151321
92 0.005403 -0.025480 -0.118120
93 0.001330 -0.005623 -0.161482
94 0.002304 -0.035374 -0.128025
95 -0.003866 -0.011171 -0.159670
96 -0.008248 -0.020500 -0.115725
97 0.000485 0.030926 0.167371
98 0.001366 0.011921 0.168477
99 -0.002383 0.030906 0.171195
100 -0.000221 0.014387 0.169800
101 0.002432 0.029767 0.171307
102 0.000526 0.013834 0.170877
103 0.001915 -0.021739 0.036823
104 0.001842 -0.017064 0.023253
105 -0.000635 -0.021250 0.036750
106 0.000773 -0.017621 0.016539
107 -0.000878 -0.020294 0.037317
108 -0.001435 -0.016879 0.019629
109 -0.001571 -0.174252 -0.171354
110 -0.000501 -0.160184 -0.176614
111 0.001342 -0.173397 -0.171509
112 0.000203 -0.159718 -0.175890
113 -0.000847 -0.171062 -0.174694
114 -0.000625 -0.161188 -0.175984
115 -0.000307 0.063031 -0.209277
116 0.000590 0.073215 -0.203070
117 -0.000243 0.062662 -0.208251
118 -0.002266 0.071554 -0.204318
119 0.000246 0.059239 -0.209173
120 -0.000191 0.073468 -0.201574
121 0.000263 0.069034 -0.341527
122 0.000062 0.064213 -0.339439
123 -0.000028 0.069433 -0.335944
124 0.000222 0.065696 -0.335778
125 -0.000342 0.068402 -0.349514
126 -0.000050 0.062927 -0.350840
127 0.000065 -0.029701 -0.204830
128 0.000013 -0.030404 -0.207406
129 0.000035 -0.030584 -0.209828
130 -0.000051 -0.030715 -0.209536
131 -0.000086 -0.028595 -0.196531
132 -0.000027 -0.028795 -0.195802
133 0.158204 -0.038375 -0.024776
134 -0.084774 0.044443 0.009172
----------------------------------------
Tot 0.255526 -0.246153 -0.603383
----------------------------------------
Max 0.871424
Res 0.127888 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.158204 constrained
Stress-tensor-Voigt (kbar): -18.97 -17.58 -7.68 -0.02 -0.51 -0.04
(Free)E + p*V (eV/cell) -118041.0304
Target enthalpy (eV/cell) -118089.8164
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 2.029 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109
0.142 0.114 0.060 0.118 0.151
134 2.086 0.515 0.035 0.212 0.246 0.202 0.116 0.072 0.114
0.146 0.104 0.069 0.112 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.795 -0.014 1.753 1.752 1.729 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.793 1.841 -0.030 1.655 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.748 1.815 -0.019 1.733 1.735 1.724 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.769 1.872 -0.038 1.701 1.822 1.665 -0.087 -0.129 -0.070
0.007 0.007 0.007 0.007 0.005
5 6.750 1.817 -0.020 1.735 1.739 1.722 -0.095 -0.081 -0.095
0.006 0.004 0.003 0.006 0.008
6 6.772 1.873 -0.039 1.703 1.822 1.666 -0.087 -0.128 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.756 1.824 -0.024 1.758 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.864 -0.037 1.650 1.850 1.713 -0.072 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.796 -0.015 1.760 1.753 1.729 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.842 -0.030 1.655 1.921 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.774 1.865 -0.036 1.691 1.851 1.663 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.778 1.823 -0.025 1.756 1.742 1.735 -0.109 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.790 1.712 1.769 -0.109 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.040 1.733 1.761 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.733 1.761 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.785 1.733 1.766 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.040 1.757 1.733 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.860 -0.045 1.769 1.734 1.783 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.735 1.737 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.860 -0.045 1.769 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.729 1.766 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.745 1.721 1.767 -0.097 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.765 1.755 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.767 1.756 1.764 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.772 1.761 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.316 0.259 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.206 0.355 0.234 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.143 0.320 0.258 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.212 0.230 0.213
16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.975 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.244
17 11.179 0.308 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.237 0.209
18 11.190 0.364 0.229 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.255
19 11.197 0.390 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
20 11.176 0.304 0.314 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.231 0.231
21 11.195 0.390 0.210 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.178 0.298 0.318 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.204 0.232 0.233
23 11.174 0.329 0.296 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.232 0.197
24 11.213 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.234 0.256
37 11.195 0.381 0.211 1.978 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.210 0.373 0.221 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.237
39 11.171 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.226 0.235
41 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.434 0.186 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
43 11.196 0.382 0.212 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.216 0.375 0.222 1.978 1.979 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.231
45 11.219 0.393 0.212 1.979 1.979 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.176 0.339 0.235 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.230 0.227
47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.379 0.220 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.236 0.231
61 11.160 0.323 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.178 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.234
63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.161 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.231 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 0.212 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 16. Mean atomic displacement = 0.0068
* Maximum dynamic memory allocated = 353 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.46374002 0.42552574 0.37985146 2 1 O
0.48873172 0.91141054 0.38010102 2 2 O
0.97220177 0.18115731 0.38197680 2 3 O
0.98412721 0.66029938 0.38252670 2 4 O
0.66562615 0.17936967 0.38239462 2 5 O
0.65046615 0.66046305 0.38243587 2 6 O
0.81687680 0.39496849 0.38425243 2 7 O
0.81826126 0.91993624 0.38152432 2 8 O
0.17287562 0.42639511 0.38021996 2 9 O
0.14727671 0.91174213 0.38020094 2 10 O
0.31783838 0.16203786 0.38307828 2 11 O
0.31812448 0.65112378 0.37990860 2 12 O
0.62912377 0.34801213 0.36475011 3 13 Zn
0.65691263 0.82921737 0.37053938 3 14 Zn
1.00532986 0.35520842 0.36501094 3 15 Zn
0.97996123 0.82924893 0.37047094 3 16 Zn
0.31749907 0.30097395 0.36162112 3 17 Zn
0.31782704 0.83920753 0.36992888 3 18 Zn
0.48387433 0.07757970 0.37165159 3 19 Zn
0.50502762 0.61545173 0.35926860 3 20 Zn
0.15127837 0.07791639 0.37164532 3 21 Zn
0.13074078 0.61567396 0.35957457 3 22 Zn
0.81789980 0.05986854 0.36068754 3 23 Zn
0.81725218 0.58745869 0.36993941 3 24 Zn
0.64853349 0.33078629 0.32431534 2 25 O
0.65306935 0.82803522 0.32485613 2 26 O
0.98663033 0.33186105 0.32461300 2 27 O
0.98243389 0.82834840 0.32496654 2 28 O
0.31758714 0.32633765 0.32178377 2 29 O
0.31768601 0.82803586 0.32581193 2 30 O
0.48527427 0.08156428 0.32619207 2 31 O
0.48520715 0.58298053 0.32006800 2 32 O
0.15042895 0.08132824 0.32619256 2 33 O
0.15055964 0.58270389 0.32050382 2 34 O
0.81752961 0.08637220 0.32087075 2 35 O
0.81729675 0.57537652 0.32600477 2 36 O
0.81761748 0.41261116 0.30927655 3 37 Zn
0.81772689 0.91147493 0.30933912 3 38 Zn
0.15131563 0.41298943 0.30846751 3 39 Zn
0.15027059 0.91256128 0.31130081 3 40 Zn
0.48399598 0.41287925 0.30846820 3 41 Zn
0.48523840 0.91255656 0.31136027 3 42 Zn
0.64209321 0.16269161 0.30819732 3 43 Zn
0.66112828 0.66703041 0.30788192 3 44 Zn
0.31771708 0.15336091 0.30877829 3 45 Zn
0.31753185 0.67160827 0.30726778 3 46 Zn
0.99319090 0.16304624 0.30867522 3 47 Zn
0.97448713 0.66653591 0.30842791 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
0.31933129 0.50286467 0.38989352 1 133 Al
0.81882310 0.24296903 0.39380696 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 -4.5242 D
Electric field for dipole correction = -0.000000 0.000000 0.001250 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8289 -118089.8493 -118089.8493 0.0227 -4.1739
Dipole moment in unit cell = 0.0000 -0.0000 -5.9852 D
Electric field for dipole correction = -0.000000 0.000000 0.001654 Ry/Bohr/e
siesta: 2 -118089.8463 -118089.8051 -118089.8051 0.0196 -4.0574
Dipole moment in unit cell = 0.0000 -0.0000 -5.1243 D
Electric field for dipole correction = -0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 3 -118089.8234 -118089.8340 -118089.8340 0.0133 -4.1237
Dipole moment in unit cell = 0.0000 -0.0000 -5.0538 D
Electric field for dipole correction = -0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 4 -118089.8229 -118089.8285 -118089.8285 0.0080 -4.1368
Dipole moment in unit cell = 0.0000 -0.0000 -4.8694 D
Electric field for dipole correction = -0.000000 0.000000 0.001346 Ry/Bohr/e
siesta: 5 -118089.8237 -118089.8225 -118089.8225 0.0020 -4.1622
Dipole moment in unit cell = 0.0000 -0.0000 -4.8321 D
Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e
siesta: 6 -118089.8234 -118089.8221 -118089.8221 0.0010 -4.1550
Dipole moment in unit cell = 0.0000 -0.0000 -4.8433 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 7 -118089.8233 -118089.8219 -118089.8219 0.0010 -4.1529
Dipole moment in unit cell = 0.0000 -0.0000 -4.8436 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 8 -118089.8233 -118089.8224 -118089.8224 0.0002 -4.1529
Dipole moment in unit cell = 0.0000 -0.0000 -4.8435 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8224
siesta: Atomic forces (eV/Ang):
1 0.084254 -0.050059 -0.027855
2 0.053415 -0.005990 -0.030999
3 -0.071095 0.018367 0.043756
4 0.008272 -0.055802 -0.071689
5 -0.003149 -0.009711 -0.009081
6 0.013864 -0.050522 -0.035706
7 0.011805 -0.026300 0.006492
8 0.010872 -0.019336 0.019353
9 0.061464 0.021851 -0.005475
10 -0.018000 -0.020232 -0.030384
11 0.016544 0.024029 -0.026469
12 0.007184 0.016173 -0.045839
13 0.051721 0.005458 0.023137
14 0.052032 0.029155 0.011798
15 -0.021961 0.020212 0.036910
16 -0.010788 0.017089 0.014240
17 -0.005690 0.033206 0.009912
18 0.005233 0.019739 0.017422
19 0.042005 -0.050981 -0.003701
20 0.031676 -0.005738 0.068851
21 -0.026538 -0.041331 -0.001358
22 -0.017513 -0.035988 0.088748
23 -0.007877 -0.040222 -0.020159
24 0.015977 -0.027574 0.005410
25 0.010164 0.014362 0.025206
26 -0.009675 0.036471 0.008998
27 -0.015311 0.012843 0.008487
28 0.019464 0.023054 0.002588
29 0.004900 0.063449 -0.052575
30 -0.000893 0.031154 0.013279
31 -0.000615 0.065957 0.019058
32 0.014436 0.010614 0.003570
33 0.009947 0.064139 0.030610
34 -0.004221 0.000192 -0.099394
35 -0.005926 -0.030217 0.009734
36 -0.002843 0.039537 -0.051274
37 0.008278 0.016011 0.013516
38 0.001223 -0.009204 0.013930
39 0.023713 -0.017620 -0.021896
40 0.001558 -0.037059 0.001573
41 -0.032119 0.004437 -0.017266
42 -0.010523 -0.030402 -0.004747
43 -0.018848 0.002648 -0.053346
44 0.009233 0.097896 -0.028335
45 -0.000441 -0.034570 -0.039776
46 0.003170 -0.019975 -0.030666
47 0.018856 0.007797 -0.001569
48 -0.010217 0.070246 -0.010756
49 -0.007059 -0.034465 0.605906
50 -0.005904 -0.029836 0.336849
51 -0.026421 -0.037574 0.142801
52 0.008352 0.020903 0.862874
53 0.031158 -0.048598 0.118319
54 -0.000019 0.016795 0.867270
55 -0.069360 0.129789 0.587831
56 0.137293 -0.066738 0.412101
57 0.063011 0.131329 0.613049
58 -0.144675 -0.086973 0.479103
59 0.005566 -0.045575 0.728550
60 -0.003134 -0.016610 0.058947
61 0.005614 -0.059011 0.023966
62 0.012864 0.076497 -0.201994
63 -0.034473 -0.125502 -0.107374
64 -0.000239 0.072973 -0.044085
65 0.036183 -0.120976 -0.088458
66 -0.003893 0.083285 -0.037598
67 -0.001846 -0.109697 -0.205612
68 -0.004111 0.124745 -0.138314
69 0.027840 -0.094673 -0.278117
70 0.063007 0.077146 -0.120969
71 -0.022337 -0.073659 -0.290884
72 -0.056582 0.103170 -0.139126
73 -0.001322 0.033015 0.044210
74 -0.003713 -0.025451 0.052229
75 0.011814 0.034240 0.012371
76 0.008501 -0.012466 0.067834
77 -0.006053 0.032874 0.004077
78 0.000208 -0.016370 0.053591
79 0.000909 0.015238 0.106125
80 0.001681 -0.019108 0.024734
81 -0.007316 0.015001 0.105350
82 -0.006184 -0.013811 0.039870
83 0.009005 0.012306 0.114699
84 0.006111 -0.018372 0.051363
85 0.012565 0.009505 0.048166
86 0.000836 0.062897 0.051096
87 -0.003525 0.009476 0.061943
88 -0.005550 0.069840 0.053181
89 -0.011158 0.007166 0.050642
90 0.001720 0.061606 0.051991
91 0.001683 -0.007566 -0.150691
92 0.005567 -0.025172 -0.118066
93 0.001985 -0.005497 -0.161255
94 0.002689 -0.035953 -0.129079
95 -0.004596 -0.011291 -0.159405
96 -0.008798 -0.020661 -0.116056
97 0.000635 0.030771 0.167324
98 0.001466 0.012068 0.168426
99 -0.002625 0.030682 0.171306
100 -0.000307 0.014558 0.169763
101 0.002534 0.029627 0.171709
102 0.000483 0.014063 0.171033
103 0.001790 -0.021797 0.036739
104 0.001754 -0.016970 0.023563
105 -0.000495 -0.021257 0.036736
106 0.000905 -0.017585 0.016746
107 -0.000905 -0.020340 0.037011
108 -0.001465 -0.016908 0.019594
109 -0.001731 -0.174209 -0.171457
110 -0.000589 -0.160259 -0.176606
111 0.001390 -0.173410 -0.171482
112 0.000207 -0.159869 -0.175802
113 -0.000735 -0.170983 -0.174913
114 -0.000536 -0.161282 -0.175937
115 -0.000213 0.063201 -0.209173
116 0.000722 0.073125 -0.203080
117 -0.000234 0.062861 -0.208307
118 -0.002304 0.071477 -0.204423
119 0.000141 0.059359 -0.209044
120 -0.000286 0.073402 -0.201562
121 0.000291 0.068982 -0.341535
122 0.000087 0.064236 -0.339462
123 -0.000047 0.069369 -0.335944
124 0.000189 0.065737 -0.335784
125 -0.000356 0.068342 -0.349531
126 -0.000044 0.062943 -0.350883
127 0.000070 -0.029696 -0.204761
128 0.000014 -0.030392 -0.207341
129 0.000032 -0.030578 -0.209760
130 -0.000053 -0.030701 -0.209468
131 -0.000088 -0.028597 -0.196464
132 -0.000025 -0.028790 -0.195738
133 -0.133987 0.058738 -0.057825
134 0.082870 0.065645 -0.053136
----------------------------------------
Tot 0.263465 -0.048993 -0.359250
----------------------------------------
Max 0.867270
Res 0.126304 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.133987 constrained
Stress-tensor-Voigt (kbar): -18.87 -17.58 -7.79 0.01 -0.54 -0.01
(Free)E + p*V (eV/cell) -118041.0343
Target enthalpy (eV/cell) -118089.8224
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 2.025 0.466 0.037 0.191 0.247 0.209 0.116 0.069 0.108
0.141 0.113 0.060 0.117 0.151
134 2.088 0.519 0.035 0.213 0.245 0.203 0.116 0.072 0.114
0.145 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.796 -0.016 1.755 1.752 1.735 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.746 1.815 -0.018 1.733 1.735 1.722 -0.094 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.700 1.822 1.666 -0.086 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
5 6.752 1.818 -0.020 1.735 1.737 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.771 1.873 -0.039 1.702 1.822 1.667 -0.086 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.754 1.824 -0.023 1.755 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.779 1.865 -0.037 1.650 1.849 1.714 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.769 1.795 -0.015 1.760 1.754 1.727 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.792 1.842 -0.030 1.654 1.921 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.775 1.864 -0.036 1.693 1.852 1.662 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.778 1.823 -0.025 1.756 1.743 1.737 -0.109 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.789 1.711 1.769 -0.108 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.787 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.732 1.760 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.732 1.766 -0.111 -0.098 -0.105
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.757 1.734 1.738 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.861 -0.045 1.768 1.734 1.784 -0.106 -0.099 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.756 1.737 1.737 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.821 1.860 -0.045 1.769 1.734 1.784 -0.107 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.744 1.722 1.767 -0.097 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.822 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.772 1.761 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.143 0.319 0.258 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.213
16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
17 11.178 0.306 0.304 1.982 1.966 1.967 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.226 0.237 0.209
18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.255
19 11.198 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.177 0.306 0.313 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.201 0.231 0.231
21 11.195 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.178 0.301 0.316 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.203 0.232 0.233
23 11.174 0.331 0.295 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.231 0.196
24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.234 0.256
37 11.196 0.383 0.210 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.210 0.372 0.221 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.237
39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.431 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.231 0.433 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.380 0.213 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.216 0.374 0.223 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.231
45 11.219 0.390 0.213 1.978 1.979 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.227
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.219 0.378 0.221 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.236 0.231
61 11.160 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 0.328 0.240 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 11.178 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.160 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 354 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.46378315 0.42552526 0.37987036 2 1 O
0.48870876 0.91141732 0.38009685 2 2 O
0.97216821 0.18113610 0.38197798 2 3 O
0.98411169 0.66028287 0.38253799 2 4 O
0.66556750 0.17938045 0.38238648 2 5 O
0.65046120 0.66043898 0.38244320 2 6 O
0.81687037 0.39492836 0.38424752 2 7 O
0.81824200 0.91990425 0.38151598 2 8 O
0.17286414 0.42640878 0.38024012 2 9 O
0.14728292 0.91173580 0.38020241 2 10 O
0.31783803 0.16204350 0.38308668 2 11 O
0.31811600 0.65114976 0.37993051 2 12 O
0.62910953 0.34801433 0.36474847 3 13 Zn
0.65685859 0.82922069 0.37053672 3 14 Zn
1.00530590 0.35526200 0.36500442 3 15 Zn
0.97998020 0.82925513 0.37046858 3 16 Zn
0.31749490 0.30099838 0.36163666 3 17 Zn
0.31782114 0.83922822 0.36992846 3 18 Zn
0.48389417 0.07757585 0.37165067 3 19 Zn
0.50506533 0.61543829 0.35928865 3 20 Zn
0.15125305 0.07790792 0.37164037 3 21 Zn
0.13071385 0.61565927 0.35960479 3 22 Zn
0.81791117 0.05983961 0.36068983 3 23 Zn
0.81725562 0.58748875 0.36994318 3 24 Zn
0.64853856 0.33082348 0.32431722 2 25 O
0.65305797 0.82801105 0.32485240 2 26 O
0.98662591 0.33188734 0.32461059 2 27 O
0.98244316 0.82832575 0.32496208 2 28 O
0.31759081 0.32634116 0.32178952 2 29 O
0.31768423 0.82804844 0.32581667 2 30 O
0.48528963 0.08158817 0.32619980 2 31 O
0.48522119 0.58298235 0.32008469 2 32 O
0.15040599 0.08136101 0.32620237 2 33 O
0.15052789 0.58272200 0.32052018 2 34 O
0.81753437 0.08635896 0.32087769 2 35 O
0.81730832 0.57535846 0.32601336 2 36 O
0.81762257 0.41261249 0.30927609 3 37 Zn
0.81772603 0.91146581 0.30934583 3 38 Zn
0.15133885 0.41299351 0.30847155 3 39 Zn
0.15026955 0.91255578 0.31130358 3 40 Zn
0.48397330 0.41288390 0.30847155 3 41 Zn
0.48523593 0.91254896 0.31136135 3 42 Zn
0.64210262 0.16269978 0.30820921 3 43 Zn
0.66111050 0.66697028 0.30788519 3 44 Zn
0.31771625 0.15337111 0.30877878 3 45 Zn
0.31753173 0.67157772 0.30727562 3 46 Zn
0.99319214 0.16305927 0.30867607 3 47 Zn
0.97449865 0.66649403 0.30842346 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
0.31925896 0.50289701 0.38989919 1 133 Al
0.81883905 0.24295021 0.39379086 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 -4.8792 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8231 -118089.8196 -118089.8196 0.0012 -4.1516
Dipole moment in unit cell = 0.0000 -0.0000 -4.7394 D
Electric field for dipole correction = -0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 2 -118089.8245 -118089.8240 -118089.8240 0.0017 -4.1642
Dipole moment in unit cell = 0.0000 -0.0000 -4.8424 D
Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e
siesta: 3 -118089.8235 -118089.8209 -118089.8209 0.0006 -4.1549
Dipole moment in unit cell = 0.0000 -0.0000 -4.8493 D
Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 4 -118089.8232 -118089.8225 -118089.8225 0.0001 -4.1532
Dipole moment in unit cell = 0.0000 -0.0000 -4.8484 D
Electric field for dipole correction = -0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8225
siesta: Atomic forces (eV/Ang):
1 0.063484 -0.040068 -0.025822
2 0.054571 -0.006743 -0.029470
3 -0.059175 0.015443 0.037373
4 0.004412 -0.050112 -0.068483
5 0.004499 -0.009776 -0.007375
6 0.019526 -0.044386 -0.031892
7 0.013818 -0.020081 0.005110
8 0.011641 -0.021656 0.020345
9 0.049165 0.015211 -0.012773
10 -0.019923 -0.019004 -0.030356
11 0.014743 0.020998 -0.029464
12 0.006415 0.019831 -0.050661
13 0.051298 0.005944 0.027668
14 0.049639 0.025248 0.012392
15 -0.016658 0.015108 0.040635
16 -0.010341 0.014082 0.014210
17 -0.003641 0.029582 0.003523
18 0.004900 0.015672 0.017659
19 0.037879 -0.046086 -0.002033
20 0.017748 -0.006469 0.054929
21 -0.021268 -0.036767 0.002003
22 -0.009096 -0.032433 0.069273
23 -0.009741 -0.034521 -0.020480
24 0.012886 -0.035205 0.003059
25 0.009154 0.011900 0.022332
26 -0.009986 0.036276 0.009054
27 -0.013513 0.011855 0.008299
28 0.019381 0.023496 0.003304
29 0.003942 0.062300 -0.050265
30 -0.000936 0.028010 0.010373
31 -0.003300 0.063508 0.016106
32 0.010858 0.009228 0.001580
33 0.012019 0.061722 0.027686
34 -0.000172 -0.001830 -0.095815
35 -0.005195 -0.028937 0.007280
36 -0.003220 0.040705 -0.053384
37 0.006804 0.016661 0.013281
38 0.001043 -0.010076 0.009976
39 0.017663 -0.012449 -0.021659
40 0.001234 -0.033386 0.000880
41 -0.029353 0.005059 -0.015891
42 -0.010164 -0.027996 -0.004629
43 -0.018462 0.003600 -0.053404
44 0.012121 0.092998 -0.027007
45 -0.000025 -0.037629 -0.037906
46 0.002239 -0.015485 -0.031845
47 0.017358 0.005107 -0.002313
48 -0.013188 0.066414 -0.010791
49 -0.006890 -0.034393 0.605795
50 -0.005818 -0.029946 0.338518
51 -0.026167 -0.037571 0.144898
52 0.008560 0.020965 0.863787
53 0.030732 -0.048434 0.120095
54 -0.000379 0.016735 0.867909
55 -0.069635 0.129862 0.590493
56 0.136846 -0.067347 0.413131
57 0.063397 0.131638 0.614015
58 -0.144054 -0.087462 0.478448
59 0.005340 -0.045296 0.729774
60 -0.003175 -0.016942 0.062486
61 0.005029 -0.059395 0.024482
62 0.012581 0.076434 -0.202227
63 -0.033661 -0.125447 -0.106975
64 -0.000102 0.073077 -0.044131
65 0.035993 -0.121218 -0.088531
66 -0.003727 0.083283 -0.037852
67 -0.001763 -0.109547 -0.205848
68 -0.004034 0.124922 -0.137973
69 0.027635 -0.094669 -0.278223
70 0.062477 0.077661 -0.120744
71 -0.022207 -0.074261 -0.290498
72 -0.056128 0.103392 -0.138627
73 -0.001190 0.033053 0.043990
74 -0.003668 -0.025513 0.052276
75 0.011666 0.034246 0.012328
76 0.008375 -0.012549 0.067983
77 -0.006008 0.032916 0.004187
78 0.000280 -0.016473 0.053817
79 0.000868 0.015348 0.106380
80 0.001666 -0.019123 0.024759
81 -0.007248 0.015083 0.105459
82 -0.006074 -0.013877 0.039745
83 0.008962 0.012499 0.114685
84 0.006015 -0.018455 0.051165
85 0.012478 0.009425 0.048156
86 0.000799 0.062975 0.051055
87 -0.003479 0.009410 0.061881
88 -0.005517 0.069893 0.053123
89 -0.011122 0.007113 0.050745
90 0.001728 0.061700 0.051989
91 0.001669 -0.007577 -0.150771
92 0.005539 -0.025207 -0.118083
93 0.001933 -0.005492 -0.161279
94 0.002654 -0.035914 -0.128999
95 -0.004530 -0.011302 -0.159454
96 -0.008735 -0.020659 -0.116034
97 0.000609 0.030772 0.167291
98 0.001455 0.012056 0.168410
99 -0.002626 0.030705 0.171269
100 -0.000311 0.014546 0.169738
101 0.002530 0.029631 0.171634
102 0.000501 0.014040 0.170981
103 0.001808 -0.021797 0.036714
104 0.001773 -0.016987 0.023506
105 -0.000508 -0.021257 0.036710
106 0.000895 -0.017584 0.016696
107 -0.000900 -0.020325 0.037012
108 -0.001459 -0.016897 0.019571
109 -0.001719 -0.174222 -0.171456
110 -0.000586 -0.160262 -0.176609
111 0.001382 -0.173419 -0.171493
112 0.000201 -0.159870 -0.175811
113 -0.000743 -0.171001 -0.174910
114 -0.000545 -0.161290 -0.175950
115 -0.000221 0.063194 -0.209187
116 0.000713 0.073151 -0.203097
117 -0.000231 0.062854 -0.208303
118 -0.002300 0.071503 -0.204429
119 0.000150 0.059358 -0.209049
120 -0.000283 0.073430 -0.201576
121 0.000287 0.069003 -0.341521
122 0.000085 0.064238 -0.339442
123 -0.000039 0.069381 -0.335924
124 0.000190 0.065740 -0.335761
125 -0.000357 0.068343 -0.349518
126 -0.000048 0.062952 -0.350856
127 0.000070 -0.029704 -0.204827
128 0.000013 -0.030404 -0.207405
129 0.000032 -0.030588 -0.209826
130 -0.000054 -0.030712 -0.209532
131 -0.000088 -0.028606 -0.196529
132 -0.000024 -0.028801 -0.195803
133 -0.102552 0.048217 -0.051286
134 0.064035 0.063823 -0.044505
----------------------------------------
Tot 0.252131 -0.064366 -0.379153
----------------------------------------
Max 0.867909
Res 0.126067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.102552 constrained
Stress-tensor-Voigt (kbar): -18.88 -17.58 -7.78 0.01 -0.53 -0.01
(Free)E + p*V (eV/cell) -118041.0264
Target enthalpy (eV/cell) -118089.8225
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 2.026 0.467 0.037 0.191 0.247 0.209 0.116 0.069 0.108
0.141 0.113 0.060 0.117 0.151
134 2.088 0.519 0.035 0.213 0.245 0.203 0.116 0.072 0.114
0.145 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.796 -0.015 1.755 1.752 1.734 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
3 6.746 1.815 -0.018 1.733 1.735 1.722 -0.094 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.768 1.872 -0.038 1.700 1.822 1.666 -0.086 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
5 6.751 1.818 -0.020 1.735 1.737 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.771 1.873 -0.039 1.702 1.822 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.754 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.865 -0.037 1.650 1.849 1.714 -0.072 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.769 1.795 -0.015 1.760 1.754 1.727 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.793 1.842 -0.030 1.654 1.921 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.775 1.864 -0.037 1.693 1.852 1.662 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.778 1.823 -0.025 1.756 1.743 1.737 -0.109 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.811 1.858 -0.043 1.789 1.712 1.769 -0.108 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.786 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.787 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.860 -0.040 1.732 1.760 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.732 1.766 -0.111 -0.098 -0.105
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.757 1.734 1.738 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.861 -0.045 1.768 1.734 1.784 -0.106 -0.099 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.756 1.737 1.737 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.769 1.734 1.784 -0.107 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.728 1.766 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.744 1.722 1.767 -0.097 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.773 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.755 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.822 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.767 1.756 1.764 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.772 1.761 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.206 0.356 0.234 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.143 0.319 0.258 1.974 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.213
16 11.207 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.234 0.243
17 11.178 0.307 0.304 1.982 1.966 1.967 1.982 1.968 0.005
0.008 0.009 0.006 0.003 0.226 0.237 0.209
18 11.191 0.366 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.255
19 11.197 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.176 0.306 0.313 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.201 0.231 0.231
21 11.195 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.178 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.203 0.232 0.233
23 11.174 0.331 0.295 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.231 0.196
24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.234 0.256
37 11.196 0.383 0.210 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.210 0.372 0.221 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.237
39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.431 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.231 0.433 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.381 0.213 1.977 1.979 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
44 11.216 0.374 0.223 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.231
45 11.219 0.391 0.213 1.978 1.979 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.336 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.227
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.219 0.378 0.221 1.978 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.239 0.236 0.231
61 11.160 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.235 0.234
63 11.177 0.332 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.160 0.319 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.227
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.230
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.227
72 11.177 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.244 1.975 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 0.321 0.244 1.975 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 17. Mean atomic displacement = 0.0062
* Maximum dynamic memory allocated = 354 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.46390466 0.42530005 0.37970612 2 1 O
0.48922590 0.91133229 0.38008639 2 2 O
0.97200928 0.18136997 0.38201957 2 3 O
0.98424741 0.66011059 0.38236931 2 4 O
0.66600033 0.17925060 0.38243260 2 5 O
0.65062384 0.66035140 0.38235040 2 6 O
0.81700561 0.39508974 0.38428806 2 7 O
0.81845108 0.92000069 0.38160036 2 8 O
0.17326676 0.42640151 0.38008459 2 9 O
0.14710906 0.91167095 0.38015193 2 10 O
0.31793752 0.16212448 0.38298977 2 11 O
0.31821657 0.65108425 0.37971255 2 12 O
0.62954520 0.34803305 0.36479653 3 13 Zn
0.65755693 0.82934182 0.37057152 3 14 Zn
1.00536094 0.35497983 0.36510327 3 15 Zn
0.97978172 0.82929279 0.37050372 3 16 Zn
0.31749958 0.30099919 0.36153451 3 17 Zn
0.31789395 0.83917536 0.36995482 3 18 Zn
0.48400717 0.07733954 0.37165427 3 19 Zn
0.50492300 0.61549379 0.35922379 3 20 Zn
0.15128704 0.07775654 0.37167704 3 21 Zn
0.13083910 0.61557536 0.35948916 3 22 Zn
0.81776885 0.05984163 0.36064691 3 23 Zn
0.81731682 0.58708130 0.36992135 3 24 Zn
0.64856397 0.33063568 0.32433398 2 25 O
0.65307045 0.82838404 0.32489011 2 26 O
0.98656734 0.33177424 0.32463821 2 27 O
0.98250708 0.82861540 0.32499714 2 28 O
0.31759152 0.32667228 0.32168315 2 29 O
0.31769029 0.82812168 0.32579792 2 30 O
0.48516235 0.08178607 0.32616808 2 31 O
0.48519616 0.58302245 0.31997203 2 32 O
0.15064294 0.08148767 0.32617173 2 33 O
0.15074499 0.58258704 0.32028035 2 34 O
0.81746746 0.08628499 0.32083965 2 35 O
0.81720761 0.57571470 0.32588334 2 36 O
0.81763234 0.41269833 0.30929696 3 37 Zn
0.81773879 0.91147103 0.30931293 3 38 Zn
0.15129555 0.41289446 0.30841497 3 39 Zn
0.15028477 0.91240321 0.31128567 3 40 Zn
0.48393599 0.41288079 0.30842745 3 41 Zn
0.48518597 0.91244161 0.31134776 3 42 Zn
0.64191637 0.16266413 0.30805651 3 43 Zn
0.66131250 0.66791396 0.30782681 3 44 Zn
0.31772183 0.15308646 0.30872506 3 45 Zn
0.31754732 0.67169939 0.30717937 3 46 Zn
0.99329794 0.16299885 0.30866718 3 47 Zn
0.97433261 0.66716065 0.30843973 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
0.31908091 0.50294965 0.38979208 1 133 Al
0.81915108 0.24344352 0.39384235 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 -4.6995 D
Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8318 -118089.8835 -118089.8835 0.0192 -4.1505
Dipole moment in unit cell = 0.0000 -0.0000 -5.0843 D
Electric field for dipole correction = -0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 2 -118089.8365 -118089.8245 -118089.8245 0.0114 -4.1384
Dipole moment in unit cell = 0.0000 -0.0000 -4.8564 D
Electric field for dipole correction = -0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 3 -118089.8297 -118089.8595 -118089.8595 0.0111 -4.1458
Dipole moment in unit cell = 0.0000 -0.0000 -4.8022 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 4 -118089.8297 -118089.8414 -118089.8414 0.0045 -4.1560
Dipole moment in unit cell = 0.0000 -0.0000 -4.7739 D
Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e
siesta: 5 -118089.8298 -118089.8362 -118089.8362 0.0026 -4.1597
Dipole moment in unit cell = 0.0000 -0.0000 -4.8107 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 6 -118089.8295 -118089.8299 -118089.8299 0.0005 -4.1504
Dipole moment in unit cell = 0.0000 -0.0000 -4.8095 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 7 -118089.8295 -118089.8298 -118089.8298 0.0005 -4.1506
Dipole moment in unit cell = 0.0000 -0.0000 -4.7848 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8294
siesta: Atomic forces (eV/Ang):
1 -0.032890 0.027561 0.029758
2 0.005945 -0.035489 -0.029194
3 0.004829 -0.023025 0.031659
4 -0.008428 -0.043261 -0.028413
5 0.031052 0.021405 -0.001340
6 0.008804 -0.037573 -0.026431
7 0.015423 0.033449 0.006742
8 0.021215 0.025791 0.020599
9 -0.024380 -0.001330 0.008651
10 0.017228 -0.031554 -0.011737
11 0.010036 -0.000909 -0.018764
12 -0.011805 0.027598 -0.005779
13 -0.011422 -0.027093 -0.021932
14 0.072918 -0.031572 0.016031
15 -0.000285 0.050161 -0.035974
16 -0.020008 -0.006853 0.011115
17 0.011584 0.025856 0.000390
18 0.023545 0.042253 -0.000262
19 0.024947 0.017792 -0.014038
20 0.068566 -0.024150 0.024097
21 -0.021827 0.010375 -0.022708
22 -0.008210 -0.040578 -0.010878
23 -0.006900 -0.026737 -0.007072
24 -0.002288 0.017894 -0.015474
25 0.010343 0.025919 0.019179
26 -0.001922 0.041559 0.018564
27 -0.008478 0.022625 0.034587
28 0.005898 0.027117 0.012431
29 -0.000473 -0.001287 -0.021104
30 -0.000917 0.016837 0.024474
31 0.023431 0.033803 0.020387
32 0.049751 0.046557 0.032797
33 -0.015526 0.032116 0.043027
34 -0.057874 0.051635 0.000380
35 -0.006149 -0.019609 0.006238
36 -0.000053 0.036704 -0.012781
37 -0.000746 -0.003932 0.002343
38 0.005092 0.007234 0.021370
39 0.008542 -0.021988 -0.003565
40 0.014687 0.018520 0.007239
41 0.007244 0.010716 0.013109
42 -0.007703 0.022134 0.003187
43 0.007033 0.007949 -0.025931
44 -0.040073 0.113148 -0.005536
45 0.002443 0.045999 -0.005110
46 0.017693 -0.033222 0.033716
47 0.003172 0.021498 0.005749
48 0.027664 0.097024 -0.015572
49 -0.008391 -0.038722 0.603378
50 -0.007587 -0.031250 0.331820
51 -0.028544 -0.043576 0.104489
52 0.008405 0.020028 0.863342
53 0.034543 -0.051924 0.088475
54 0.002046 0.016525 0.868145
55 -0.068576 0.127621 0.550902
56 0.136384 -0.053283 0.391293
57 0.061842 0.127164 0.609523
58 -0.147975 -0.073802 0.473329
59 0.007964 -0.050306 0.714110
60 0.000352 -0.007604 0.012200
61 0.012609 -0.057920 0.020415
62 0.017239 0.071143 -0.196679
63 -0.040661 -0.126784 -0.114799
64 0.000368 0.068866 -0.040383
65 0.034568 -0.118855 -0.090689
66 -0.008802 0.080178 -0.029872
67 -0.003684 -0.105460 -0.203382
68 -0.005359 0.122437 -0.143949
69 0.026964 -0.089582 -0.276418
70 0.064733 0.071107 -0.127675
71 -0.019648 -0.061534 -0.291520
72 -0.057217 0.101350 -0.148720
73 -0.002485 0.032652 0.047392
74 -0.004655 -0.024704 0.051263
75 0.012719 0.033938 0.015420
76 0.008949 -0.011650 0.068314
77 -0.005792 0.032168 0.005223
78 0.000719 -0.015647 0.052694
79 0.001512 0.014163 0.105177
80 0.002152 -0.018101 0.026156
81 -0.007633 0.013805 0.103295
82 -0.006509 -0.012121 0.040235
83 0.008709 0.010307 0.114963
84 0.005968 -0.017157 0.053030
85 0.013242 0.011278 0.048013
86 0.000899 0.062000 0.051992
87 -0.004239 0.010891 0.061508
88 -0.006071 0.068856 0.053174
89 -0.011117 0.008503 0.048648
90 0.002178 0.060501 0.051674
91 0.001322 -0.007620 -0.149767
92 0.005237 -0.025291 -0.118829
93 0.002763 -0.005365 -0.160495
94 0.003185 -0.036704 -0.130290
95 -0.005007 -0.011450 -0.159044
96 -0.008953 -0.021231 -0.117256
97 0.000797 0.030511 0.167701
98 0.001602 0.012397 0.168530
99 -0.002757 0.030342 0.171552
100 -0.000347 0.014873 0.169671
101 0.002500 0.029374 0.172290
102 0.000395 0.014457 0.171171
103 0.001618 -0.021987 0.036527
104 0.001641 -0.016944 0.024001
105 -0.000420 -0.021391 0.036758
106 0.000948 -0.017563 0.017295
107 -0.000803 -0.020488 0.036730
108 -0.001387 -0.016979 0.019845
109 -0.001822 -0.173960 -0.172001
110 -0.000611 -0.160237 -0.176818
111 0.001336 -0.173230 -0.171874
112 0.000121 -0.159936 -0.175918
113 -0.000592 -0.170752 -0.175461
114 -0.000430 -0.161323 -0.176054
115 -0.000169 0.063436 -0.209208
116 0.000791 0.072776 -0.203316
117 -0.000158 0.063138 -0.208523
118 -0.002257 0.071136 -0.204782
119 0.000020 0.059586 -0.209158
120 -0.000400 0.073090 -0.201886
121 0.000316 0.069190 -0.339703
122 0.000097 0.064647 -0.337662
123 -0.000081 0.069565 -0.334124
124 0.000165 0.066147 -0.334012
125 -0.000344 0.068545 -0.347731
126 -0.000020 0.063334 -0.349113
127 0.000074 -0.029998 -0.206937
128 0.000013 -0.030679 -0.209528
129 0.000028 -0.030884 -0.211937
130 -0.000056 -0.030989 -0.211655
131 -0.000088 -0.028908 -0.198641
132 -0.000022 -0.029086 -0.197928
133 0.040883 0.017100 -0.068354
134 -0.025050 -0.046074 -0.032106
----------------------------------------
Tot 0.244917 0.229136 -0.234309
----------------------------------------
Max 0.868145
Res 0.124405 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.113148 constrained
Stress-tensor-Voigt (kbar): -18.98 -17.63 -7.86 -0.02 -0.49 0.01
(Free)E + p*V (eV/cell) -118040.7848
Target enthalpy (eV/cell) -118089.8294
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 2.025 0.467 0.037 0.191 0.247 0.209 0.116 0.069 0.108
0.141 0.112 0.060 0.117 0.151
134 2.086 0.517 0.035 0.213 0.245 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.111 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.796 -0.015 1.754 1.753 1.732 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.922 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.816 -0.019 1.732 1.735 1.725 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.769 1.871 -0.038 1.700 1.824 1.666 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.750 1.818 -0.020 1.734 1.737 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.772 1.872 -0.039 1.702 1.824 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
7 6.757 1.824 -0.024 1.758 1.746 1.707 -0.108 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.865 -0.037 1.651 1.848 1.714 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.761 1.754 1.730 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.841 -0.030 1.654 1.923 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.776 1.864 -0.036 1.693 1.854 1.663 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.008 0.006
12 6.780 1.823 -0.026 1.758 1.744 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.789 1.711 1.769 -0.108 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.787 1.860 -0.040 1.733 1.760 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.788 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.787 1.733 1.765 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.748 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.040 1.757 1.733 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.099 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.737 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.046 1.786 1.727 1.766 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.743 1.723 1.767 -0.097 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.823 1.855 -0.043 1.766 1.754 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.762 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.205 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.142 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.176 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.191 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.234 0.255
19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.176 0.307 0.312 1.976 1.976 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.201 0.232 0.231
21 11.195 0.391 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.212
22 11.178 0.301 0.316 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.232 0.233
23 11.174 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.226 0.231 0.196
24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.234 0.256
37 11.196 0.385 0.209 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.209 0.371 0.222 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.237
39 11.169 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.231
45 11.218 0.389 0.214 1.978 1.979 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.173 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.220 0.378 0.222 1.977 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 0.328 0.240 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 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.160 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 355 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.46409907 0.42493972 0.37944335 2 1 O
0.49005332 0.91119625 0.38006966 2 2 O
0.97175500 0.18174417 0.38208610 2 3 O
0.98446455 0.65983494 0.38209943 2 4 O
0.66669287 0.17904283 0.38250640 2 5 O
0.65088407 0.66021128 0.38220192 2 6 O
0.81722199 0.39534794 0.38435291 2 7 O
0.81878560 0.92015499 0.38173536 2 8 O
0.17391096 0.42638988 0.37983575 2 9 O
0.14683089 0.91156718 0.38007116 2 10 O
0.31809671 0.16225404 0.38283471 2 11 O
0.31837750 0.65097944 0.37936380 2 12 O
0.63024228 0.34806301 0.36487342 3 13 Zn
0.65867428 0.82953563 0.37062720 3 14 Zn
1.00544900 0.35452836 0.36526144 3 15 Zn
0.97946415 0.82935305 0.37055994 3 16 Zn
0.31750707 0.30100048 0.36137108 3 17 Zn
0.31801045 0.83909078 0.36999700 3 18 Zn
0.48418797 0.07696145 0.37166003 3 19 Zn
0.50469528 0.61558259 0.35911999 3 20 Zn
0.15134141 0.07751433 0.37173570 3 21 Zn
0.13103950 0.61544112 0.35930414 3 22 Zn
0.81754114 0.05984488 0.36057823 3 23 Zn
0.81741474 0.58642938 0.36988641 3 24 Zn
0.64860462 0.33033520 0.32436080 2 25 O
0.65309042 0.82898084 0.32495046 2 26 O
0.98647362 0.33159329 0.32468240 2 27 O
0.98260935 0.82907884 0.32505323 2 28 O
0.31759265 0.32720208 0.32151295 2 29 O
0.31769997 0.82823887 0.32576791 2 30 O
0.48495870 0.08210271 0.32611733 2 31 O
0.48515611 0.58308661 0.31979177 2 32 O
0.15102205 0.08169033 0.32612271 2 33 O
0.15109234 0.58237111 0.31989662 2 34 O
0.81736040 0.08616664 0.32077878 2 35 O
0.81704646 0.57628468 0.32567531 2 36 O
0.81764798 0.41283567 0.30933036 3 37 Zn
0.81775921 0.91147938 0.30926028 3 38 Zn
0.15122626 0.41273599 0.30832444 3 39 Zn
0.15030912 0.91215909 0.31125702 3 40 Zn
0.48387630 0.41287580 0.30835689 3 41 Zn
0.48510602 0.91226985 0.31132602 3 42 Zn
0.64161836 0.16260709 0.30781221 3 43 Zn
0.66163569 0.66942385 0.30773339 3 44 Zn
0.31773075 0.15263101 0.30863911 3 45 Zn
0.31757227 0.67189407 0.30702538 3 46 Zn
0.99346721 0.16290218 0.30865296 3 47 Zn
0.97406694 0.66822724 0.30846577 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
0.31879602 0.50303389 0.38962071 1 133 Al
0.81965034 0.24423281 0.39392474 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 -4.5202 D
Electric field for dipole correction = -0.000000 0.000000 0.001249 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8267 -118089.9119 -118089.9119 0.0300 -4.1519
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: 2 -118089.8421 -118089.8096 -118089.8096 0.0190 -4.1139
Dipole moment in unit cell = 0.0000 -0.0000 -4.8797 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 3 -118089.8231 -118089.8645 -118089.8645 0.0152 -4.1339
Dipole moment in unit cell = 0.0000 -0.0000 -4.7647 D
Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 4 -118089.8221 -118089.8383 -118089.8383 0.0063 -4.1521
Dipole moment in unit cell = 0.0000 -0.0000 -4.6724 D
Electric field for dipole correction = -0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 5 -118089.8227 -118089.8271 -118089.8271 0.0024 -4.1634
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: 6 -118089.8216 -118089.8208 -118089.8208 0.0008 -4.1484
Dipole moment in unit cell = 0.0000 -0.0000 -4.7221 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 7 -118089.8216 -118089.8206 -118089.8206 0.0008 -4.1479
Dipole moment in unit cell = 0.0000 -0.0000 -4.6862 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 8 -118089.8218 -118089.8210 -118089.8210 0.0004 -4.1514
Dipole moment in unit cell = 0.0000 -0.0000 -4.6867 D
Electric field for dipole correction = -0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8212
siesta: Atomic forces (eV/Ang):
1 -0.179081 0.134094 0.101009
2 -0.072123 -0.080208 -0.026056
3 0.112145 -0.082445 0.018509
4 -0.029075 -0.029794 0.035648
5 0.078312 0.071614 0.006033
6 -0.010049 -0.027004 -0.016612
7 0.024396 0.123072 0.007911
8 0.039088 0.104179 0.019580
9 -0.154099 -0.031049 0.039446
10 0.077234 -0.052674 0.019869
11 0.003348 -0.035683 0.004948
12 -0.040988 0.043638 0.046917
13 -0.108864 -0.066097 -0.083243
14 0.047885 -0.123395 0.022387
15 0.034194 0.077409 -0.163732
16 -0.034719 -0.044886 0.003064
17 0.038306 0.009525 -0.010777
18 0.044455 0.086040 -0.024144
19 0.002655 0.098832 -0.032638
20 0.160203 -0.049900 -0.012864
21 -0.015278 0.091012 -0.066250
22 -0.007100 -0.048264 -0.123405
23 0.000800 -0.014111 0.027735
24 -0.025848 0.087369 -0.050311
25 0.011709 0.048343 0.013945
26 0.010439 0.049998 0.034782
27 0.000883 0.041264 0.075389
28 -0.015201 0.034969 0.028543
29 -0.007793 -0.106742 0.021854
30 -0.001431 -0.001673 0.045015
31 0.068049 -0.012709 0.026429
32 0.110208 0.107555 0.083898
33 -0.062417 -0.014674 0.068532
34 -0.147383 0.138474 0.173475
35 -0.008168 -0.005629 0.004767
36 0.005567 0.027474 0.045348
37 -0.011875 -0.021889 -0.007133
38 0.011067 0.035305 0.045706
39 -0.020071 -0.024477 -0.000834
40 0.025425 0.123058 0.026497
41 0.069340 0.021605 0.048346
42 -0.009261 0.099557 0.019872
43 0.044047 0.011436 0.049505
44 -0.130789 0.020615 0.032367
45 0.006988 0.182595 0.005541
46 0.043590 -0.068177 0.139890
47 -0.022550 0.042470 0.014987
48 0.093495 0.082491 -0.039867
49 -0.010696 -0.045727 0.598225
50 -0.010521 -0.033876 0.319684
51 -0.032456 -0.053802 0.036543
52 0.007951 0.017861 0.861447
53 0.040639 -0.057837 0.035331
54 0.006084 0.015866 0.867260
55 -0.066549 0.124083 0.481095
56 0.135323 -0.030309 0.354502
57 0.059397 0.119904 0.600943
58 -0.154041 -0.051135 0.464387
59 0.012486 -0.057901 0.686985
60 0.006199 0.007799 -0.074864
61 0.024835 -0.055305 0.014744
62 0.024600 0.062339 -0.186428
63 -0.052265 -0.128941 -0.126995
64 0.001143 0.061984 -0.032510
65 0.032362 -0.114960 -0.093295
66 -0.016830 0.075074 -0.014967
67 -0.006775 -0.098538 -0.198276
68 -0.007538 0.117953 -0.152691
69 0.025863 -0.080971 -0.272848
70 0.068534 0.060304 -0.138716
71 -0.015482 -0.040349 -0.292666
72 -0.059084 0.097501 -0.164593
73 -0.004520 0.031818 0.051773
74 -0.006239 -0.023498 0.048473
75 0.014468 0.033342 0.019218
76 0.009701 -0.010339 0.067847
77 -0.005564 0.030842 0.005679
78 0.001534 -0.014395 0.050036
79 0.002532 0.012464 0.101990
80 0.002894 -0.016235 0.027002
81 -0.008248 0.011833 0.098429
82 -0.007165 -0.009050 0.039616
83 0.008275 0.006760 0.114006
84 0.005912 -0.014826 0.054560
85 0.014537 0.014466 0.048012
86 0.001044 0.060351 0.053799
87 -0.005491 0.013498 0.061100
88 -0.006979 0.067176 0.053361
89 -0.011154 0.010924 0.045365
90 0.002930 0.058513 0.051437
91 0.000770 -0.007778 -0.147675
92 0.004762 -0.025425 -0.119345
93 0.004105 -0.005225 -0.158586
94 0.004034 -0.038052 -0.131650
95 -0.005792 -0.011806 -0.157875
96 -0.009329 -0.022186 -0.118496
97 0.001091 0.029766 0.167775
98 0.001872 0.012846 0.168143
99 -0.003049 0.029483 0.171513
100 -0.000431 0.015310 0.168992
101 0.002483 0.028679 0.172836
102 0.000242 0.014989 0.170865
103 0.001319 -0.021943 0.035677
104 0.001445 -0.016601 0.024497
105 -0.000265 -0.021291 0.036210
106 0.001071 -0.017277 0.017870
107 -0.000679 -0.020404 0.035644
108 -0.001280 -0.016837 0.019920
109 -0.002003 -0.173800 -0.172184
110 -0.000669 -0.160583 -0.176456
111 0.001267 -0.173193 -0.171818
112 -0.000002 -0.160438 -0.175400
113 -0.000345 -0.170614 -0.175677
114 -0.000249 -0.161754 -0.175530
115 -0.000076 0.064072 -0.208721
116 0.000931 0.072330 -0.203120
117 -0.000042 0.063854 -0.208353
118 -0.002195 0.070709 -0.204787
119 -0.000188 0.060202 -0.208785
120 -0.000604 0.072713 -0.201824
121 0.000374 0.068671 -0.341492
122 0.000113 0.064523 -0.339575
123 -0.000153 0.069045 -0.335959
124 0.000111 0.066062 -0.335930
125 -0.000321 0.068030 -0.349585
126 0.000018 0.063205 -0.351064
127 0.000083 -0.029707 -0.204664
128 0.000013 -0.030339 -0.207264
129 0.000020 -0.030602 -0.209672
130 -0.000061 -0.030653 -0.209391
131 -0.000088 -0.028631 -0.196372
132 -0.000017 -0.028762 -0.195667
133 0.279171 -0.028705 -0.079016
134 -0.174882 -0.221465 -0.000522
----------------------------------------
Tot 0.173889 0.507586 -0.018635
----------------------------------------
Max 0.867260
Res 0.129255 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.279171 constrained
Stress-tensor-Voigt (kbar): -19.13 -17.70 -7.96 -0.07 -0.43 0.04
(Free)E + p*V (eV/cell) -118040.4229
Target enthalpy (eV/cell) -118089.8212
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 2.023 0.469 0.037 0.190 0.246 0.209 0.115 0.070 0.109
0.140 0.111 0.060 0.117 0.150
134 2.082 0.514 0.035 0.213 0.245 0.203 0.114 0.072 0.115
0.146 0.104 0.069 0.111 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.795 -0.015 1.753 1.754 1.729 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.924 1.680 -0.076 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.750 1.816 -0.019 1.732 1.734 1.730 -0.094 -0.080 -0.096
0.006 0.004 0.003 0.006 0.008
4 6.772 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.749 1.818 -0.020 1.732 1.735 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.773 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.760 1.825 -0.025 1.762 1.747 1.708 -0.109 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.865 -0.037 1.652 1.847 1.714 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.776 1.797 -0.017 1.762 1.755 1.734 -0.097 -0.084 -0.100
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.654 1.925 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.693 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.783 1.824 -0.027 1.759 1.745 1.738 -0.111 -0.085 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.808 1.858 -0.042 1.789 1.709 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.788 1.860 -0.040 1.735 1.760 1.740 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.806 1.858 -0.042 1.786 1.710 1.768 -0.107 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.788 1.733 1.764 -0.112 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.749 1.748 1.756 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.861 -0.045 1.765 1.733 1.784 -0.106 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.737 1.735 -0.100 -0.104 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.818 1.861 -0.045 1.766 1.734 1.783 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.816 1.862 -0.045 1.786 1.726 1.766 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.783 1.858 -0.039 1.740 1.725 1.767 -0.097 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.825 1.855 -0.043 1.770 1.756 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.758 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.042 1.766 1.757 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.773 1.763 1.775 -0.108 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.138 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.209
14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.242
15 11.142 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.211
16 11.203 0.352 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.174 0.305 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.192 0.370 0.225 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.176 0.308 0.310 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.008
0.005 0.008 0.004 0.007 0.236 0.230 0.212
22 11.179 0.303 0.315 1.976 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.233 0.232
23 11.174 0.334 0.291 1.982 1.964 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.225 0.231 0.196
24 11.214 0.382 0.230 1.971 1.983 1.976 1.978 1.974 0.006
0.004 0.008 0.006 0.006 0.201 0.235 0.256
37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.209 0.368 0.224 1.977 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.235 0.237
39 11.167 0.333 0.235 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
40 11.230 0.429 0.189 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
41 11.167 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.227
42 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.387 0.216 1.978 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.172 0.330 0.240 1.977 1.978 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.229
47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.220 0.376 0.223 1.977 1.979 1.975 1.979 1.977 0.006
0.005 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.157 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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
* Maximum dynamic memory allocated = 357 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.46393182 0.42524970 0.37966940 2 1 O
0.48934152 0.91131328 0.38008405 2 2 O
0.97197375 0.18142226 0.38202886 2 3 O
0.98427775 0.66007207 0.38233160 2 4 O
0.66609711 0.17922156 0.38244292 2 5 O
0.65066020 0.66033182 0.38232965 2 6 O
0.81703584 0.39512582 0.38429712 2 7 O
0.81849782 0.92002225 0.38161922 2 8 O
0.17335678 0.42639988 0.38004982 2 9 O
0.14707019 0.91165645 0.38014064 2 10 O
0.31795976 0.16214258 0.38296810 2 11 O
0.31823906 0.65106960 0.37966381 2 12 O
0.62964261 0.34803724 0.36480728 3 13 Zn
0.65771307 0.82936890 0.37057930 3 14 Zn
1.00537325 0.35491674 0.36512538 3 15 Zn
0.97973734 0.82930121 0.37051157 3 16 Zn
0.31750063 0.30099937 0.36151167 3 17 Zn
0.31791023 0.83916354 0.36996071 3 18 Zn
0.48403244 0.07728671 0.37165508 3 19 Zn
0.50489118 0.61550620 0.35920928 3 20 Zn
0.15129464 0.07772269 0.37168523 3 21 Zn
0.13086710 0.61555661 0.35946330 3 22 Zn
0.81773703 0.05984209 0.36063731 3 23 Zn
0.81733050 0.58699021 0.36991646 3 24 Zn
0.64856965 0.33059370 0.32433773 2 25 O
0.65307324 0.82846744 0.32489855 2 26 O
0.98655424 0.33174895 0.32464438 2 27 O
0.98252137 0.82868016 0.32500498 2 28 O
0.31759168 0.32674631 0.32165936 2 29 O
0.31769164 0.82813806 0.32579372 2 30 O
0.48513389 0.08183032 0.32616099 2 31 O
0.48519056 0.58303142 0.31994684 2 32 O
0.15069591 0.08151599 0.32616488 2 33 O
0.15079353 0.58255687 0.32022672 2 34 O
0.81745250 0.08626845 0.32083114 2 35 O
0.81718509 0.57579435 0.32585427 2 36 O
0.81763453 0.41271752 0.30930163 3 37 Zn
0.81774164 0.91147220 0.30930557 3 38 Zn
0.15128586 0.41287232 0.30840232 3 39 Zn
0.15028817 0.91236910 0.31128167 3 40 Zn
0.48392765 0.41288009 0.30841759 3 41 Zn
0.48517480 0.91241761 0.31134472 3 42 Zn
0.64187472 0.16265616 0.30802238 3 43 Zn
0.66135766 0.66812495 0.30781375 3 44 Zn
0.31772307 0.15302281 0.30871305 3 45 Zn
0.31755081 0.67172660 0.30715786 3 46 Zn
0.99332159 0.16298534 0.30866519 3 47 Zn
0.97429548 0.66730969 0.30844337 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
0.31904110 0.50296142 0.38976813 1 133 Al
0.81922085 0.24355381 0.39385386 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 -4.8856 D
Electric field for dipole correction = -0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8317 -118089.7488 -118089.7488 0.0159 -4.1558
Dipole moment in unit cell = 0.0000 -0.0000 -4.4016 D
Electric field for dipole correction = -0.000000 0.000000 0.001217 Ry/Bohr/e
siesta: 2 -118089.8495 -118089.8269 -118089.8269 0.0149 -4.1701
Dipole moment in unit cell = 0.0000 -0.0000 -4.6982 D
Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 3 -118089.8314 -118089.7824 -118089.7824 0.0095 -4.1608
Dipole moment in unit cell = 0.0000 -0.0000 -4.7768 D
Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e
siesta: 4 -118089.8300 -118089.8046 -118089.8046 0.0049 -4.1480
Dipole moment in unit cell = 0.0000 -0.0000 -4.7962 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 5 -118089.8300 -118089.8165 -118089.8165 0.0024 -4.1431
Dipole moment in unit cell = 0.0000 -0.0000 -4.7421 D
Electric field for dipole correction = -0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 6 -118089.8302 -118089.8276 -118089.8276 0.0007 -4.1555
Dipole moment in unit cell = 0.0000 -0.0000 -4.7474 D
Electric field for dipole correction = -0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 7 -118089.8301 -118089.8277 -118089.8277 0.0007 -4.1549
Dipole moment in unit cell = 0.0000 -0.0000 -4.7804 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 8 -118089.8299 -118089.8291 -118089.8291 0.0003 -4.1518
Dipole moment in unit cell = 0.0000 -0.0000 -4.7715 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8295
siesta: Atomic forces (eV/Ang):
1 -0.052565 0.041356 0.040625
2 -0.005566 -0.042303 -0.028125
3 0.020380 -0.030198 0.030558
4 -0.011251 -0.041180 -0.017352
5 0.037963 0.028633 -0.000191
6 0.005887 -0.035696 -0.023995
7 0.016316 0.046108 0.007721
8 0.023826 0.036916 0.019181
9 -0.042683 -0.006500 0.013354
10 0.025685 -0.035359 -0.005830
11 0.008852 -0.005361 -0.014791
12 -0.016030 0.030792 0.003274
13 -0.026934 -0.028884 -0.033774
14 0.069903 -0.049731 0.014955
15 0.004327 0.054735 -0.056259
16 -0.020828 -0.011491 0.008396
17 0.011837 0.027359 0.001416
18 0.025500 0.046652 -0.005627
19 0.023485 0.029748 -0.017822
20 0.081626 -0.027985 0.015196
21 -0.021242 0.020500 -0.030132
22 -0.003372 -0.040370 -0.024477
23 -0.006387 -0.025794 -0.003422
24 -0.004798 0.030300 -0.022330
25 0.009592 0.029293 0.018353
26 0.000497 0.043061 0.020863
27 -0.005792 0.025904 0.041583
28 0.002674 0.028166 0.014721
29 -0.001714 -0.017258 -0.014411
30 -0.001336 0.013185 0.027387
31 0.030264 0.027028 0.020904
32 0.058362 0.055490 0.039748
33 -0.022730 0.025195 0.047031
34 -0.070891 0.063440 0.024854
35 -0.006817 -0.017615 0.006173
36 0.000522 0.035177 -0.002682
37 -0.002602 -0.006618 0.000037
38 0.005830 0.011322 0.024793
39 0.004932 -0.020971 -0.001568
40 0.013418 0.034812 0.007822
41 0.015839 0.012751 0.017415
42 -0.008496 0.033452 0.006054
43 0.012645 0.009874 -0.020863
44 -0.056242 0.111284 0.001623
45 0.003398 0.067822 -0.005156
46 0.022351 -0.037690 0.047971
47 -0.000483 0.025157 0.006689
48 0.032818 0.093963 -0.021066
49 -0.008719 -0.039445 0.602640
50 -0.008012 -0.031637 0.329840
51 -0.028645 -0.044798 0.095237
52 0.008506 0.019564 0.863125
53 0.034863 -0.052443 0.081296
54 0.002448 0.016540 0.868120
55 -0.068619 0.127195 0.540037
56 0.135988 -0.049721 0.385797
57 0.061654 0.126173 0.608209
58 -0.148529 -0.070626 0.472292
59 0.008794 -0.051134 0.710302
60 0.001183 -0.006239 -0.000138
61 0.014209 -0.057524 0.019919
62 0.018159 0.069949 -0.195027
63 -0.042143 -0.127155 -0.116505
64 0.000676 0.068048 -0.039059
65 0.034206 -0.118412 -0.091078
66 -0.010008 0.079593 -0.027278
67 -0.004129 -0.104670 -0.202652
68 -0.005650 0.121845 -0.145324
69 0.026728 -0.088431 -0.276023
70 0.065234 0.069702 -0.129526
71 -0.018972 -0.058684 -0.291669
72 -0.057442 0.100734 -0.151197
73 -0.002714 0.032539 0.047731
74 -0.004839 -0.024843 0.050777
75 0.012949 0.033845 0.015596
76 0.008945 -0.011725 0.068152
77 -0.005791 0.031991 0.004978
78 0.000896 -0.015641 0.052357
79 0.001709 0.014181 0.104506
80 0.002199 -0.017711 0.025841
81 -0.007772 0.013672 0.102327
82 -0.006526 -0.011623 0.039672
83 0.008685 0.009961 0.114536
84 0.005927 -0.016695 0.052706
85 0.013455 0.011779 0.048068
86 0.000905 0.061785 0.052286
87 -0.004430 0.011315 0.061496
88 -0.006210 0.068649 0.053187
89 -0.011138 0.008876 0.048183
90 0.002310 0.060254 0.051676
91 0.001253 -0.007683 -0.149487
92 0.005176 -0.025302 -0.118740
93 0.002967 -0.005368 -0.160188
94 0.003303 -0.036925 -0.130303
95 -0.005147 -0.011559 -0.158874
96 -0.009014 -0.021384 -0.117256
97 0.000828 0.030315 0.167583
98 0.001650 0.012441 0.168330
99 -0.002812 0.030165 0.171442
100 -0.000366 0.014918 0.169421
101 0.002510 0.029197 0.172262
102 0.000365 0.014507 0.170991
103 0.001565 -0.021896 0.036264
104 0.001601 -0.016826 0.024027
105 -0.000387 -0.021297 0.036511
106 0.000972 -0.017470 0.017313
107 -0.000810 -0.020411 0.036377
108 -0.001386 -0.016900 0.019795
109 -0.001854 -0.173982 -0.171864
110 -0.000621 -0.160370 -0.176579
111 0.001325 -0.173276 -0.171713
112 0.000100 -0.160102 -0.175654
113 -0.000552 -0.170783 -0.175334
114 -0.000400 -0.161468 -0.175803
115 -0.000150 0.063592 -0.209013
116 0.000813 0.072744 -0.203164
117 -0.000141 0.063311 -0.208371
118 -0.002248 0.071108 -0.204660
119 -0.000017 0.059744 -0.208956
120 -0.000435 0.073076 -0.201748
121 0.000330 0.068952 -0.340815
122 0.000109 0.064486 -0.338809
123 -0.000084 0.069320 -0.335257
124 0.000155 0.066001 -0.335142
125 -0.000348 0.068307 -0.348851
126 -0.000017 0.063192 -0.350268
127 0.000077 -0.029817 -0.205551
128 0.000012 -0.030484 -0.208144
129 0.000025 -0.030706 -0.210554
130 -0.000057 -0.030795 -0.210271
131 -0.000088 -0.028730 -0.197257
132 -0.000019 -0.028896 -0.196544
133 0.075710 0.011038 -0.068226
134 -0.047037 -0.070269 -0.027717
----------------------------------------
Tot 0.227168 0.291211 -0.216556
----------------------------------------
Max 0.868120
Res 0.124486 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.111284 constrained
Stress-tensor-Voigt (kbar): -19.00 -17.64 -7.87 -0.03 -0.48 0.01
(Free)E + p*V (eV/cell) -118040.7377
Target enthalpy (eV/cell) -118089.8295
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 2.025 0.468 0.037 0.191 0.247 0.209 0.116 0.069 0.108
0.140 0.112 0.060 0.117 0.151
134 2.085 0.517 0.035 0.213 0.245 0.203 0.115 0.072 0.115
0.146 0.104 0.069 0.111 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.796 -0.015 1.754 1.753 1.732 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.922 1.680 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.816 -0.019 1.732 1.735 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.770 1.871 -0.038 1.700 1.825 1.666 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.750 1.818 -0.020 1.734 1.736 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.772 1.872 -0.039 1.702 1.825 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
7 6.757 1.825 -0.024 1.759 1.746 1.707 -0.108 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.865 -0.037 1.651 1.848 1.714 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.761 1.754 1.731 -0.097 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.841 -0.030 1.654 1.923 1.681 -0.077 -0.148 -0.079
0.006 0.006 0.004 0.006 0.006
11 6.776 1.864 -0.036 1.693 1.854 1.663 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.758 1.744 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.789 1.710 1.769 -0.108 -0.095 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.787 1.860 -0.040 1.734 1.760 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.788 1.860 -0.040 1.733 1.761 1.742 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.787 1.733 1.765 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.748 1.748 1.757 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.757 1.733 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.860 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.860 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.045 1.786 1.727 1.766 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.783 1.858 -0.039 1.742 1.724 1.767 -0.097 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.754 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.824 1.855 -0.043 1.766 1.755 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.762 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.205 0.355 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
15 11.142 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.176 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.005
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.191 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.234 0.255
19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.176 0.307 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.201 0.232 0.231
21 11.195 0.391 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.212
22 11.178 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.203 0.232 0.233
23 11.174 0.332 0.293 1.982 1.964 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.225 0.231 0.196
24 11.214 0.382 0.230 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.201 0.235 0.256
37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.228
38 11.209 0.370 0.223 1.977 1.980 1.975 1.980 1.977 0.005
0.004 0.006 0.005 0.006 0.231 0.235 0.237
39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.231 0.432 0.187 1.977 1.980 1.977 1.980 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.231
45 11.218 0.389 0.214 1.978 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.173 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.220 0.377 0.222 1.977 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.177 0.328 0.240 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 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.177 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 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
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 18. Mean atomic displacement = 0.0076
* Maximum dynamic memory allocated = 358 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.46369261 0.42526970 0.37956088 2 1 O
0.48982247 0.91097618 0.38003453 2 2 O
0.97195424 0.18147735 0.38211301 2 3 O
0.98433669 0.65965404 0.38213818 2 4 O
0.66679252 0.17926159 0.38248896 2 5 O
0.65086395 0.66003147 0.38220319 2 6 O
0.81728373 0.39556222 0.38434853 2 7 O
0.81887145 0.92033876 0.38173054 2 8 O
0.17346770 0.42635390 0.37991220 2 9 O
0.14707214 0.91138092 0.38008187 2 10 O
0.31812048 0.16219198 0.38285028 2 11 O
0.31822989 0.65118708 0.37944952 2 12 O
0.62989493 0.34788415 0.36480866 3 13 Zn
0.65889453 0.82919457 0.37063498 3 14 Zn
1.00545823 0.35495918 0.36514657 3 15 Zn
0.97939495 0.82927064 0.37055850 3 16 Zn
0.31758666 0.30116299 0.36141109 3 17 Zn
0.31815856 0.83938809 0.36997938 3 18 Zn
0.48430726 0.07722649 0.37163397 3 19 Zn
0.50530919 0.61539538 0.35916524 3 20 Zn
0.15118279 0.07769270 0.37168024 3 21 Zn
0.13096967 0.61523213 0.35931325 3 22 Zn
0.81755027 0.05969063 0.36058947 3 23 Zn
0.81735898 0.58676145 0.36986356 3 24 Zn
0.64866107 0.33057947 0.32438002 2 25 O
0.65308919 0.82909816 0.32496536 2 26 O
0.98645564 0.33178956 0.32472980 2 27 O
0.98260392 0.82913858 0.32506060 2 28 O
0.31758061 0.32697605 0.32153257 2 29 O
0.31768854 0.82829006 0.32581290 2 30 O
0.48521407 0.08218985 0.32615815 2 31 O
0.48556646 0.58340189 0.31988888 2 32 O
0.15077761 0.08179309 0.32619937 2 33 O
0.15052435 0.58279890 0.32002043 2 34 O
0.81733848 0.08608937 0.32080151 2 35 O
0.81708756 0.57636134 0.32572001 2 36 O
0.81762646 0.41276432 0.30932264 3 37 Zn
0.81779452 0.91154481 0.30930693 3 38 Zn
0.15127628 0.41264808 0.30834334 3 39 Zn
0.15039566 0.91242309 0.31127454 3 40 Zn
0.48399903 0.41295284 0.30839748 3 41 Zn
0.48506625 0.91250890 0.31133948 3 42 Zn
0.64177462 0.16267913 0.30784013 3 43 Zn
0.66117399 0.66973462 0.30775739 3 44 Zn
0.31775202 0.15314064 0.30865197 3 45 Zn
0.31772005 0.67162446 0.30712778 3 46 Zn
0.99342449 0.16307439 0.30866555 3 47 Zn
0.97435429 0.66853812 0.30843048 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
0.31938258 0.50307997 0.38956594 1 133 Al
0.81921090 0.24363091 0.39386710 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 -4.9317 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 -118089.8360 -118089.9006 -118089.9006 0.0302 -4.1302
Dipole moment in unit cell = 0.0000 -0.0000 -4.2514 D
Electric field for dipole correction = -0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 2 -118089.8465 -118089.8366 -118089.8366 0.0046 -4.2119
Dipole moment in unit cell = 0.0000 -0.0000 -4.4969 D
Electric field for dipole correction = -0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 3 -118089.8395 -118089.8589 -118089.8589 0.0101 -4.1820
Dipole moment in unit cell = 0.0000 -0.0000 -4.7898 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 4 -118089.8359 -118089.8381 -118089.8381 0.0016 -4.1464
Dipole moment in unit cell = 0.0000 -0.0000 -4.8056 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 5 -118089.8357 -118089.8369 -118089.8369 0.0012 -4.1445
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: 6 -118089.8356 -118089.8353 -118089.8353 0.0006 -4.1482
Dipole moment in unit cell = 0.0000 -0.0000 -4.7951 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: 7 -118089.8355 -118089.8351 -118089.8351 0.0004 -4.1474
Dipole moment in unit cell = 0.0000 -0.0000 -4.7893 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8352
siesta: Atomic forces (eV/Ang):
1 0.070428 -0.012434 0.013052
2 0.039822 0.003171 -0.030033
3 0.044063 -0.038380 0.006121
4 -0.001168 0.005971 0.024996
5 -0.072244 -0.014127 -0.037876
6 0.021079 0.007655 0.050568
7 -0.002533 -0.030852 0.008115
8 0.012112 0.042383 0.042463
9 0.007823 0.029230 0.044744
10 0.017806 0.009529 0.002759
11 0.010676 -0.011761 -0.017086
12 -0.006007 0.013146 0.016534
13 -0.054400 0.007842 -0.020975
14 0.014011 -0.017680 0.043293
15 -0.028181 0.037965 -0.040108
16 0.004706 -0.041595 0.022078
17 -0.005105 -0.037241 0.022329
18 -0.000905 0.013411 -0.021291
19 -0.014521 0.006206 -0.007492
20 0.001240 -0.006584 -0.026577
21 -0.002231 0.009697 -0.019471
22 -0.014645 0.003293 -0.008154
23 0.020923 0.023833 0.000526
24 0.007732 0.012679 -0.049836
25 -0.000776 0.016276 -0.016744
26 0.004111 0.062501 0.040196
27 -0.002450 0.018579 -0.002465
28 -0.006495 0.057980 0.027957
29 0.010041 -0.036743 0.020170
30 0.003702 -0.008116 -0.005701
31 0.031206 0.012581 0.005116
32 0.051835 0.039542 0.032404
33 -0.022316 0.009317 0.024510
34 -0.058471 0.044839 0.053208
35 -0.000010 0.022860 -0.003723
36 -0.006377 0.038051 -0.007917
37 0.001394 0.038227 0.003800
38 0.009800 0.016408 0.009604
39 -0.035626 0.044448 0.006494
40 0.017857 0.051080 0.023978
41 0.039208 0.034610 0.031667
42 -0.019679 0.054507 0.024452
43 0.034311 0.004765 0.033975
44 -0.011054 -0.012625 0.016016
45 0.001505 0.036661 0.027841
46 0.003799 -0.003840 0.085998
47 -0.021322 0.009292 0.019752
48 0.008898 0.081668 -0.032865
49 -0.010218 -0.051016 0.598986
50 -0.010525 -0.032386 0.330036
51 -0.029819 -0.053841 0.060751
52 0.008295 0.023174 0.863533
53 0.037416 -0.057482 0.066324
54 0.005821 0.019893 0.869321
55 -0.066638 0.128161 0.493260
56 0.131955 -0.032242 0.358796
57 0.060483 0.124731 0.610303
58 -0.150497 -0.052799 0.450459
59 0.011197 -0.053612 0.694263
60 0.006626 0.000176 -0.024279
61 0.023666 -0.061468 0.015323
62 0.022203 0.066433 -0.180430
63 -0.050082 -0.132665 -0.126101
64 0.000677 0.067722 -0.035551
65 0.031767 -0.120032 -0.093812
66 -0.014389 0.081495 -0.016525
67 -0.004855 -0.098313 -0.203164
68 -0.007781 0.115807 -0.146011
69 0.023059 -0.081423 -0.276348
70 0.066454 0.063602 -0.136725
71 -0.014341 -0.041843 -0.295199
72 -0.056628 0.098616 -0.161879
73 -0.004231 0.033213 0.051664
74 -0.005953 -0.024312 0.048803
75 0.013998 0.034561 0.020034
76 0.009630 -0.011686 0.067226
77 -0.005318 0.032246 0.006685
78 0.001302 -0.015854 0.050379
79 0.002281 0.012395 0.104590
80 0.002868 -0.016148 0.026330
81 -0.007631 0.011855 0.100500
82 -0.006806 -0.009253 0.038473
83 0.007941 0.006813 0.115407
84 0.005612 -0.014762 0.053024
85 0.014135 0.013611 0.047358
86 0.000970 0.061194 0.053801
87 -0.005388 0.012654 0.060159
88 -0.006648 0.067695 0.053989
89 -0.010857 0.010281 0.045090
90 0.002683 0.059321 0.051927
91 0.000637 -0.006896 -0.148760
92 0.004583 -0.026376 -0.119075
93 0.003859 -0.004486 -0.159182
94 0.003877 -0.038724 -0.130932
95 -0.005420 -0.010703 -0.158654
96 -0.008999 -0.023126 -0.118193
97 0.001065 0.030036 0.168226
98 0.001787 0.012657 0.168168
99 -0.002950 0.029762 0.171870
100 -0.000407 0.015094 0.169005
101 0.002427 0.028892 0.173123
102 0.000263 0.014783 0.170759
103 0.001363 -0.022201 0.036105
104 0.001480 -0.016417 0.024283
105 -0.000349 -0.021582 0.036542
106 0.001005 -0.017063 0.017782
107 -0.000665 -0.020675 0.036128
108 -0.001233 -0.016602 0.019868
109 -0.001935 -0.174016 -0.172362
110 -0.000624 -0.160271 -0.176443
111 0.001231 -0.173399 -0.171999
112 0.000007 -0.160086 -0.175458
113 -0.000372 -0.170869 -0.175785
114 -0.000303 -0.161407 -0.175592
115 -0.000105 0.063949 -0.208921
116 0.000870 0.072370 -0.203105
117 -0.000063 0.063737 -0.208502
118 -0.002161 0.070720 -0.204731
119 -0.000141 0.060129 -0.209017
120 -0.000573 0.072723 -0.201831
121 0.000345 0.068809 -0.340841
122 0.000103 0.064586 -0.338977
123 -0.000135 0.069200 -0.335314
124 0.000125 0.066108 -0.335349
125 -0.000321 0.068165 -0.348917
126 0.000003 0.063263 -0.350458
127 0.000079 -0.029809 -0.205379
128 0.000011 -0.030435 -0.207989
129 0.000021 -0.030701 -0.210385
130 -0.000058 -0.030750 -0.210118
131 -0.000086 -0.028728 -0.197085
132 -0.000018 -0.028856 -0.196390
133 -0.048744 0.048061 -0.025656
134 0.058161 0.013717 -0.000123
----------------------------------------
Tot 0.133645 0.425325 -0.082491
----------------------------------------
Max 0.869321
Res 0.123019 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.085998 constrained
Stress-tensor-Voigt (kbar): -19.15 -17.59 -8.04 -0.04 -0.53 -0.01
(Free)E + p*V (eV/cell) -118040.4422
Target enthalpy (eV/cell) -118089.8352
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 2.024 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109
0.141 0.112 0.060 0.117 0.151
134 2.084 0.514 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.796 -0.016 1.755 1.753 1.734 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.923 1.679 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.815 -0.019 1.732 1.734 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.734 1.736 1.730 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
7 6.755 1.824 -0.024 1.756 1.747 1.707 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.865 -0.037 1.652 1.847 1.715 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.761 1.755 1.730 -0.097 -0.085 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.776 1.863 -0.036 1.693 1.856 1.662 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.757 1.745 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.709 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.789 1.860 -0.040 1.735 1.760 1.741 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.787 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.748 1.748 1.756 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.757 1.732 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.045 1.786 1.726 1.767 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.781 1.858 -0.038 1.739 1.724 1.768 -0.097 -0.102 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.780 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.212 0.230 0.210
14 11.205 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.242
15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.175 0.306 0.303 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.199 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.174 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.212
22 11.177 0.301 0.315 1.976 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.173 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.225 0.231 0.196
24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.202 0.235 0.256
37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.228
38 11.209 0.368 0.224 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.235 0.237
39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.432 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.388 0.215 1.978 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.219 0.375 0.223 1.977 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 359 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.46330987 0.42530170 0.37938725 2 1 O
0.49059198 0.91043681 0.37995530 2 2 O
0.97192302 0.18156549 0.38224764 2 3 O
0.98443099 0.65898520 0.38182871 2 4 O
0.66790519 0.17932563 0.38256262 2 5 O
0.65118993 0.65955092 0.38200086 2 6 O
0.81768036 0.39626047 0.38443078 2 7 O
0.81946925 0.92084517 0.38190866 2 8 O
0.17364517 0.42628033 0.37969202 2 9 O
0.14707527 0.91094007 0.37998784 2 10 O
0.31837763 0.16227102 0.38266177 2 11 O
0.31821521 0.65137504 0.37910666 2 12 O
0.63029865 0.34763920 0.36481089 3 13 Zn
0.66078486 0.82891563 0.37072408 3 14 Zn
1.00559421 0.35502707 0.36518048 3 15 Zn
0.97884713 0.82922172 0.37063358 3 16 Zn
0.31772432 0.30142478 0.36125016 3 17 Zn
0.31855588 0.83974737 0.37000923 3 18 Zn
0.48474697 0.07713015 0.37160019 3 19 Zn
0.50597800 0.61521808 0.35909477 3 20 Zn
0.15100384 0.07764472 0.37167224 3 21 Zn
0.13113379 0.61471297 0.35907317 3 22 Zn
0.81725144 0.05944829 0.36051293 3 23 Zn
0.81740454 0.58639545 0.36977892 3 24 Zn
0.64880733 0.33055672 0.32444768 2 25 O
0.65311471 0.83010733 0.32507225 2 26 O
0.98629788 0.33185454 0.32486648 2 27 O
0.98273600 0.82987204 0.32514959 2 28 O
0.31756290 0.32734362 0.32132971 2 29 O
0.31768358 0.82853325 0.32584357 2 30 O
0.48534235 0.08276510 0.32615360 2 31 O
0.48616791 0.58399466 0.31979614 2 32 O
0.15090832 0.08223644 0.32625456 2 33 O
0.15009367 0.58318616 0.31969035 2 34 O
0.81715605 0.08580283 0.32075410 2 35 O
0.81693151 0.57726852 0.32550521 2 36 O
0.81761355 0.41283919 0.30935626 3 37 Zn
0.81787912 0.91166100 0.30930911 3 38 Zn
0.15126094 0.41228930 0.30824897 3 39 Zn
0.15056763 0.91250947 0.31126314 3 40 Zn
0.48411324 0.41306923 0.30836530 3 41 Zn
0.48489258 0.91265498 0.31133109 3 42 Zn
0.64161446 0.16271588 0.30754855 3 43 Zn
0.66088012 0.67231010 0.30766720 3 44 Zn
0.31779834 0.15332917 0.30855423 3 45 Zn
0.31799084 0.67146104 0.30707966 3 46 Zn
0.99358913 0.16321688 0.30866613 3 47 Zn
0.97444839 0.67050362 0.30840986 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
0.31992895 0.50326963 0.38924244 1 133 Al
0.81919499 0.24375426 0.39388829 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)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.0125 D
Electric field for dipole correction = -0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8176 -118089.9217 -118089.9217 0.0299 -4.1157
Dipole moment in unit cell = 0.0000 -0.0000 -4.0466 D
Electric field for dipole correction = -0.000000 0.000000 0.001118 Ry/Bohr/e
siesta: 2 -118089.8368 -118089.8149 -118089.8149 0.0069 -4.2287
Dipole moment in unit cell = 0.0000 -0.0000 -4.3614 D
Electric field for dipole correction = -0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 3 -118089.8240 -118089.8489 -118089.8489 0.0091 -4.1925
Dipole moment in unit cell = 0.0000 -0.0000 -4.8039 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 4 -118089.8164 -118089.8193 -118089.8193 0.0020 -4.1392
Dipole moment in unit cell = 0.0000 -0.0000 -4.8425 D
Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e
siesta: 5 -118089.8161 -118089.8166 -118089.8166 0.0019 -4.1347
Dipole moment in unit cell = 0.0000 -0.0000 -4.8118 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 6 -118089.8159 -118089.8146 -118089.8146 0.0009 -4.1410
Dipole moment in unit cell = 0.0000 -0.0000 -4.8159 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 7 -118089.8158 -118089.8146 -118089.8146 0.0008 -4.1404
Dipole moment in unit cell = 0.0000 -0.0000 -4.8108 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 8 -118089.8159 -118089.8149 -118089.8149 0.0004 -4.1404
Dipole moment in unit cell = 0.0000 -0.0000 -4.8099 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8152
siesta: Atomic forces (eV/Ang):
1 0.278381 -0.104286 -0.037649
2 0.115790 0.073746 -0.028912
3 0.078572 -0.052299 -0.031559
4 0.015787 0.080740 0.083366
5 -0.263190 -0.095221 -0.099807
6 0.045854 0.083186 0.171832
7 -0.046033 -0.161782 0.007208
8 -0.005609 0.050072 0.072854
9 0.084806 0.087101 0.088585
10 0.003963 0.078850 0.019239
11 0.013746 -0.022620 -0.011411
12 0.012058 -0.020933 0.023237
13 -0.120172 0.068047 0.002670
14 -0.212625 0.018626 0.081455
15 -0.072572 0.014041 -0.004845
16 0.071213 -0.092143 0.047255
17 -0.030236 -0.123349 0.041680
18 -0.045812 -0.037418 -0.052657
19 -0.063382 -0.032149 0.003333
20 -0.134388 0.021351 -0.097758
21 0.024085 -0.003706 -0.001915
22 -0.020713 0.068678 0.008189
23 0.058903 0.099356 -0.019106
24 0.030004 -0.014924 -0.097402
25 -0.018149 -0.002847 -0.072880
26 0.003898 0.102327 0.077703
27 0.006156 0.010375 -0.070346
28 -0.018804 0.112451 0.055792
29 0.030689 -0.070882 0.076395
30 0.011786 -0.043422 -0.054559
31 0.034768 -0.007838 -0.020919
32 0.042612 0.014081 0.028026
33 -0.023021 -0.013456 -0.009371
34 -0.040425 0.016863 0.112941
35 0.010835 0.088150 -0.017379
36 -0.018386 0.034869 -0.015191
37 0.004332 0.108272 0.005517
38 0.014057 0.023473 -0.015656
39 -0.098342 0.153167 0.006736
40 0.023240 0.085635 0.046976
41 0.074964 0.069048 0.058694
42 -0.028203 0.078316 0.052460
43 0.071971 0.003457 0.209925
44 0.053929 -0.503794 0.043496
45 -0.003162 0.004282 0.048527
46 -0.027291 0.077867 0.159068
47 -0.061193 -0.012338 0.040360
48 -0.047183 -0.177907 -0.044101
49 -0.012604 -0.068686 0.592978
50 -0.014618 -0.034157 0.330677
51 -0.031557 -0.067299 0.003819
52 0.007976 0.028259 0.864301
53 0.041144 -0.064819 0.041964
54 0.011276 0.025531 0.871621
55 -0.063945 0.130196 0.410796
56 0.125544 -0.004810 0.317080
57 0.058580 0.122887 0.612986
58 -0.153335 -0.024619 0.416798
59 0.015670 -0.056758 0.666849
60 0.015045 0.008890 -0.064024
61 0.039038 -0.067888 0.007994
62 0.028484 0.061517 -0.156112
63 -0.062695 -0.141709 -0.141124
64 0.001224 0.068068 -0.029271
65 0.027805 -0.122889 -0.098007
66 -0.021603 0.085192 0.001860
67 -0.006169 -0.088589 -0.203546
68 -0.011134 0.106257 -0.147374
69 0.017099 -0.070521 -0.277134
70 0.068500 0.053310 -0.148068
71 -0.006700 -0.014901 -0.301258
72 -0.055545 0.095908 -0.181163
73 -0.006620 0.034364 0.057194
74 -0.007541 -0.024505 0.045417
75 0.015668 0.035854 0.026233
76 0.010680 -0.012577 0.065262
77 -0.004673 0.032699 0.008499
78 0.001896 -0.016768 0.047128
79 0.003368 0.010095 0.104278
80 0.003631 -0.013465 0.026087
81 -0.007529 0.009660 0.097111
82 -0.007026 -0.005383 0.035378
83 0.006755 0.002487 0.116288
84 0.005068 -0.011403 0.052225
85 0.015268 0.016576 0.046658
86 0.001004 0.060337 0.056585
87 -0.006969 0.014824 0.058410
88 -0.007332 0.066230 0.055651
89 -0.010402 0.012528 0.040432
90 0.003330 0.057929 0.052782
91 -0.000312 -0.005672 -0.147623
92 0.003641 -0.028092 -0.119289
93 0.005300 -0.003058 -0.157586
94 0.004805 -0.041678 -0.131616
95 -0.005908 -0.009374 -0.158289
96 -0.008983 -0.025999 -0.119351
97 0.001451 0.029527 0.168933
98 0.001995 0.013003 0.167431
99 -0.003183 0.029111 0.172187
100 -0.000439 0.015350 0.167864
101 0.002317 0.028388 0.174126
102 0.000105 0.015165 0.169938
103 0.001081 -0.022676 0.035482
104 0.001243 -0.015727 0.024327
105 -0.000232 -0.022008 0.036198
106 0.001021 -0.016359 0.018171
107 -0.000470 -0.021090 0.035262
108 -0.001043 -0.016108 0.019690
109 -0.002059 -0.174163 -0.172946
110 -0.000625 -0.160192 -0.175975
111 0.001068 -0.173693 -0.172267
112 -0.000153 -0.160165 -0.174887
113 -0.000086 -0.171102 -0.176297
114 -0.000145 -0.161390 -0.175013
115 -0.000031 0.064647 -0.208606
116 0.000951 0.071827 -0.202816
117 0.000069 0.064550 -0.208538
118 -0.002020 0.070153 -0.204643
119 -0.000342 0.060878 -0.208922
120 -0.000804 0.072222 -0.201764
121 0.000370 0.068467 -0.341305
122 0.000096 0.064712 -0.339703
123 -0.000224 0.068872 -0.335801
124 0.000081 0.066213 -0.336101
125 -0.000286 0.067847 -0.349431
126 0.000065 0.063346 -0.351237
127 0.000086 -0.029746 -0.204624
128 0.000008 -0.030288 -0.207260
129 0.000010 -0.030643 -0.209634
130 -0.000060 -0.030612 -0.209393
131 -0.000081 -0.028679 -0.196331
132 -0.000012 -0.028730 -0.195667
133 -0.257856 0.113932 0.047042
134 0.235294 0.154200 0.046567
----------------------------------------
Tot -0.180737 0.156129 0.144654
----------------------------------------
Max 0.871621
Res 0.132129 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.503794 constrained
Stress-tensor-Voigt (kbar): -19.41 -17.49 -8.30 -0.05 -0.59 -0.04
(Free)E + p*V (eV/cell) -118039.9641
Target enthalpy (eV/cell) -118089.8152
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 2.023 0.464 0.037 0.189 0.247 0.207 0.116 0.070 0.109
0.141 0.113 0.060 0.118 0.151
134 2.082 0.511 0.036 0.214 0.246 0.203 0.115 0.072 0.113
0.146 0.104 0.069 0.112 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.775 1.798 -0.017 1.755 1.754 1.739 -0.096 -0.084 -0.101
0.006 0.004 0.003 0.006 0.007
2 6.791 1.841 -0.030 1.654 1.925 1.678 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.815 -0.018 1.731 1.734 1.728 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.774 1.869 -0.038 1.701 1.831 1.667 -0.088 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.758 1.819 -0.021 1.735 1.736 1.737 -0.096 -0.081 -0.099
0.006 0.004 0.003 0.006 0.008
6 6.778 1.870 -0.039 1.703 1.831 1.668 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
7 6.753 1.824 -0.023 1.752 1.747 1.707 -0.106 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.866 -0.038 1.653 1.845 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.760 1.757 1.729 -0.096 -0.085 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.656 1.926 1.679 -0.078 -0.149 -0.078
0.006 0.006 0.003 0.006 0.006
11 6.776 1.863 -0.036 1.692 1.858 1.662 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.756 1.745 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.808 1.858 -0.042 1.791 1.707 1.768 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.791 1.861 -0.041 1.737 1.760 1.741 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.008 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.791 1.860 -0.041 1.735 1.761 1.743 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.008 0.006
29 6.822 1.858 -0.045 1.788 1.736 1.764 -0.112 -0.099 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.796 1.860 -0.041 1.748 1.748 1.754 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.782 1.861 -0.039 1.758 1.730 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.818 1.861 -0.045 1.765 1.733 1.785 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.758 1.734 1.736 -0.101 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.766 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.816 1.862 -0.045 1.785 1.725 1.768 -0.110 -0.097 -0.106
0.007 0.007 0.006 0.007 0.007
36 6.779 1.858 -0.038 1.734 1.724 1.768 -0.096 -0.101 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.836 1.854 -0.043 1.780 1.757 1.773 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.758 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.827 1.856 -0.043 1.769 1.754 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.044 1.769 1.758 1.768 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.766 1.758 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.764 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.772 1.763 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.138 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.212 0.230 0.210
14 11.204 0.354 0.235 1.972 1.981 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.232 0.242
15 11.140 0.315 0.260 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.203 0.352 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.174 0.305 0.303 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.189 0.367 0.227 1.970 1.985 1.974 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.200 0.397 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.171 0.302 0.314 1.976 1.977 1.966 1.967 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.196 0.393 0.208 1.975 1.982 1.975 1.984 1.969 0.008
0.005 0.008 0.004 0.007 0.236 0.229 0.212
22 11.176 0.300 0.315 1.976 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.233 0.232
23 11.171 0.332 0.293 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.224 0.230 0.196
24 11.213 0.377 0.232 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.202 0.237 0.255
37 11.198 0.390 0.205 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.227
38 11.208 0.363 0.227 1.978 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.237
39 11.167 0.334 0.235 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.226
42 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.195 0.379 0.215 1.977 1.979 1.973 1.977 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.215 0.368 0.227 1.978 1.978 1.974 1.980 1.977 0.005
0.006 0.007 0.004 0.005 0.239 0.236 0.232
45 11.218 0.387 0.216 1.979 1.979 1.975 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.228 0.232 0.241
46 11.175 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.229
47 11.199 0.387 0.209 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.236
48 11.218 0.372 0.225 1.977 1.978 1.975 1.980 1.976 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.233
61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.229
62 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.157 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.228
68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.228
72 11.179 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.228 0.229 0.228
94 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 360 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.46368490 0.42527035 0.37955738 2 1 O
0.48983798 0.91096530 0.38003293 2 2 O
0.97195361 0.18147913 0.38211572 2 3 O
0.98433859 0.65964055 0.38213194 2 4 O
0.66681495 0.17926288 0.38249044 2 5 O
0.65087052 0.66002178 0.38219911 2 6 O
0.81729173 0.39557630 0.38435019 2 7 O
0.81888350 0.92034897 0.38173414 2 8 O
0.17347128 0.42635242 0.37990777 2 9 O
0.14707221 0.91137203 0.38007998 2 10 O
0.31812567 0.16219357 0.38284648 2 11 O
0.31822959 0.65119087 0.37944261 2 12 O
0.62990307 0.34787921 0.36480871 3 13 Zn
0.65893264 0.82918894 0.37063678 3 14 Zn
1.00546098 0.35496054 0.36514725 3 15 Zn
0.97938391 0.82926965 0.37056001 3 16 Zn
0.31758944 0.30116827 0.36140785 3 17 Zn
0.31816657 0.83939533 0.36997998 3 18 Zn
0.48431612 0.07722455 0.37163329 3 19 Zn
0.50532267 0.61539181 0.35916382 3 20 Zn
0.15117918 0.07769174 0.37168008 3 21 Zn
0.13097298 0.61522166 0.35930841 3 22 Zn
0.81754424 0.05968574 0.36058793 3 23 Zn
0.81735990 0.58675407 0.36986186 3 24 Zn
0.64866401 0.33057902 0.32438138 2 25 O
0.65308970 0.82911851 0.32496751 2 26 O
0.98645246 0.33179087 0.32473256 2 27 O
0.98260658 0.82915336 0.32506239 2 28 O
0.31758025 0.32698346 0.32152848 2 29 O
0.31768844 0.82829496 0.32581351 2 30 O
0.48521665 0.08220145 0.32615806 2 31 O
0.48557859 0.58341385 0.31988701 2 32 O
0.15078024 0.08180202 0.32620048 2 33 O
0.15051567 0.58280671 0.32001377 2 34 O
0.81733480 0.08608359 0.32080056 2 35 O
0.81708441 0.57637963 0.32571568 2 36 O
0.81762620 0.41276582 0.30932332 3 37 Zn
0.81779622 0.91154716 0.30930698 3 38 Zn
0.15127597 0.41264085 0.30834144 3 39 Zn
0.15039912 0.91242483 0.31127431 3 40 Zn
0.48400133 0.41295518 0.30839683 3 41 Zn
0.48506275 0.91251185 0.31133931 3 42 Zn
0.64177139 0.16267987 0.30783425 3 43 Zn
0.66116807 0.66978655 0.30775557 3 44 Zn
0.31775296 0.15314444 0.30865000 3 45 Zn
0.31772551 0.67162116 0.30712681 3 46 Zn
0.99342781 0.16307727 0.30866556 3 47 Zn
0.97435619 0.66857775 0.30843006 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
0.31939360 0.50308379 0.38955942 1 133 Al
0.81921058 0.24363340 0.39386753 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 -4.5456 D
Electric field for dipole correction = -0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8408 -118089.7284 -118089.7284 0.0136 -4.1778
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: 2 -118089.8487 -118089.8216 -118089.8216 0.0078 -4.0443
Dipole moment in unit cell = 0.0000 -0.0000 -5.0239 D
Electric field for dipole correction = -0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 3 -118089.8351 -118089.7710 -118089.7710 0.0054 -4.1208
Dipole moment in unit cell = 0.0000 -0.0000 -4.9045 D
Electric field for dipole correction = -0.000000 0.000000 0.001356 Ry/Bohr/e
siesta: 4 -118089.8352 -118089.7971 -118089.7971 0.0030 -4.1351
Dipole moment in unit cell = 0.0000 -0.0000 -4.7706 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 5 -118089.8360 -118089.8216 -118089.8216 0.0019 -4.1512
Dipole moment in unit cell = 0.0000 -0.0000 -4.7796 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 6 -118089.8356 -118089.8316 -118089.8316 0.0008 -4.1476
Dipole moment in unit cell = 0.0000 -0.0000 -4.7912 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 7 -118089.8355 -118089.8321 -118089.8321 0.0008 -4.1460
Dipole moment in unit cell = 0.0000 -0.0000 -4.7868 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 8 -118089.8355 -118089.8344 -118089.8344 0.0004 -4.1471
Dipole moment in unit cell = 0.0000 -0.0000 -4.7942 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8348
siesta: Atomic forces (eV/Ang):
1 0.075352 -0.014300 0.011863
2 0.041980 0.003791 -0.029122
3 0.043893 -0.038316 0.005146
4 0.000062 0.008712 0.027194
5 -0.076275 -0.016034 -0.039199
6 0.020997 0.010153 0.054220
7 -0.002913 -0.034504 0.007726
8 0.011564 0.042408 0.042160
9 0.009559 0.030455 0.045143
10 0.017483 0.010464 0.004153
11 0.010313 -0.011029 -0.015577
12 -0.004812 0.012569 0.016373
13 -0.055268 0.008589 -0.020776
14 0.009649 -0.016441 0.043621
15 -0.029474 0.037251 -0.039134
16 0.006320 -0.042493 0.021791
17 -0.005988 -0.040194 0.021733
18 -0.001624 0.012074 -0.023462
19 -0.015065 0.005412 -0.008057
20 -0.002078 -0.006629 -0.030387
21 -0.001615 0.009404 -0.019863
22 -0.015900 0.006198 -0.008884
23 0.021658 0.024895 0.001226
24 0.008483 0.011832 -0.051531
25 -0.001495 0.015939 -0.018857
26 0.004368 0.063479 0.041671
27 -0.001679 0.019775 -0.004169
28 -0.006642 0.058867 0.029099
29 0.010804 -0.037515 0.022669
30 0.003528 -0.010254 -0.005525
31 0.031543 0.011906 0.003433
32 0.052214 0.038777 0.033397
33 -0.022027 0.008092 0.023749
34 -0.058424 0.044001 0.055978
35 -0.000165 0.024640 -0.003545
36 -0.006458 0.038995 -0.007742
37 0.001475 0.039383 0.003283
38 0.009990 0.017587 0.008832
39 -0.037456 0.046671 0.006083
40 0.017979 0.052731 0.024902
41 0.037118 0.034080 0.033084
42 -0.015708 0.053490 0.026952
43 0.035690 0.004478 0.040869
44 -0.008327 -0.023497 0.014789
45 0.001193 0.036528 0.028599
46 0.003190 -0.001712 0.086636
47 -0.022293 0.009073 0.020347
48 0.006510 0.077077 -0.035509
49 -0.010257 -0.050169 0.598329
50 -0.010678 -0.032462 0.329836
51 -0.029995 -0.053189 0.058804
52 0.008189 0.022772 0.862895
53 0.037590 -0.057150 0.065298
54 0.006080 0.020287 0.868898
55 -0.066910 0.128215 0.489885
56 0.131963 -0.031821 0.357761
57 0.060372 0.124680 0.609381
58 -0.150222 -0.052716 0.450027
59 0.011778 -0.053230 0.692841
60 0.006276 -0.000581 -0.025680
61 0.023945 -0.061558 0.015687
62 0.022198 0.066592 -0.179554
63 -0.050313 -0.133055 -0.126092
64 0.000806 0.068149 -0.035135
65 0.031654 -0.120209 -0.093460
66 -0.014505 0.081817 -0.015597
67 -0.005025 -0.098448 -0.202807
68 -0.007728 0.115787 -0.145820
69 0.022955 -0.081590 -0.276338
70 0.066540 0.063576 -0.137126
71 -0.014082 -0.041638 -0.295221
72 -0.056760 0.098469 -0.162416
73 -0.004224 0.033233 0.051443
74 -0.005942 -0.024913 0.048799
75 0.014034 0.034647 0.019746
76 0.009706 -0.012205 0.066979
77 -0.005364 0.032259 0.006281
78 0.001216 -0.016126 0.050344
79 0.002384 0.012569 0.104320
80 0.002710 -0.015999 0.025809
81 -0.007702 0.012190 0.100131
82 -0.006622 -0.009082 0.037709
83 0.007891 0.007108 0.115172
84 0.005572 -0.014492 0.052216
85 0.014178 0.013707 0.047513
86 0.000938 0.061258 0.054008
87 -0.005443 0.012754 0.060288
88 -0.006657 0.067721 0.054181
89 -0.010845 0.010340 0.045121
90 0.002716 0.059397 0.052138
91 0.000645 -0.006906 -0.148647
92 0.004559 -0.026429 -0.118792
93 0.003901 -0.004473 -0.159089
94 0.003892 -0.038851 -0.130629
95 -0.005469 -0.010725 -0.158542
96 -0.008993 -0.023245 -0.117917
97 0.001069 0.029909 0.168125
98 0.001783 0.012659 0.167984
99 -0.002954 0.029659 0.171770
100 -0.000394 0.015063 0.168812
101 0.002427 0.028781 0.173010
102 0.000252 0.014741 0.170595
103 0.001363 -0.022129 0.035961
104 0.001474 -0.016307 0.024239
105 -0.000330 -0.021496 0.036399
106 0.001012 -0.016940 0.017743
107 -0.000658 -0.020612 0.035937
108 -0.001247 -0.016517 0.019812
109 -0.001936 -0.174087 -0.172143
110 -0.000622 -0.160349 -0.176178
111 0.001223 -0.173472 -0.171793
112 0.000000 -0.160176 -0.175175
113 -0.000362 -0.170944 -0.175571
114 -0.000300 -0.161486 -0.175318
115 -0.000098 0.064043 -0.208726
116 0.000873 0.072401 -0.202924
117 -0.000056 0.063833 -0.208309
118 -0.002151 0.070751 -0.204550
119 -0.000152 0.060225 -0.208817
120 -0.000583 0.072754 -0.201646
121 0.000338 0.068606 -0.341775
122 0.000095 0.064430 -0.339930
123 -0.000138 0.069007 -0.336250
124 0.000109 0.065947 -0.336296
125 -0.000309 0.067966 -0.349866
126 0.000015 0.063109 -0.351398
127 0.000081 -0.029659 -0.204213
128 0.000010 -0.030275 -0.206826
129 0.000018 -0.030552 -0.209218
130 -0.000058 -0.030592 -0.208957
131 -0.000085 -0.028581 -0.195919
132 -0.000017 -0.028700 -0.195230
133 -0.054918 0.050349 -0.022364
134 0.062814 0.018230 0.001487
----------------------------------------
Tot 0.129766 0.422717 -0.079155
----------------------------------------
Max 0.868898
Res 0.122968 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.086636 constrained
Stress-tensor-Voigt (kbar): -19.16 -17.59 -8.04 -0.04 -0.53 -0.01
(Free)E + p*V (eV/cell) -118040.4392
Target enthalpy (eV/cell) -118089.8348
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 2.024 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109
0.141 0.112 0.060 0.117 0.151
134 2.084 0.514 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.796 -0.016 1.755 1.753 1.735 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.923 1.679 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.815 -0.019 1.732 1.734 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.870 -0.038 1.701 1.828 1.666 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.734 1.736 1.730 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.827 1.667 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
7 6.756 1.824 -0.024 1.756 1.747 1.707 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.865 -0.037 1.652 1.847 1.715 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.761 1.755 1.730 -0.097 -0.085 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.776 1.863 -0.036 1.693 1.856 1.662 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.757 1.745 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.709 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.789 1.861 -0.040 1.735 1.760 1.741 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.789 1.860 -0.040 1.734 1.761 1.742 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.787 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.748 1.748 1.756 -0.099 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.757 1.732 1.737 -0.100 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.757 1.736 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.045 1.786 1.726 1.767 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.781 1.858 -0.038 1.739 1.724 1.767 -0.096 -0.101 -0.102
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.780 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.766 1.757 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.772 1.762 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.212 0.230 0.210
14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.242
15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.175 0.306 0.303 1.982 1.967 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.199 0.395 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.174 0.305 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.195 0.392 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.212
22 11.177 0.301 0.315 1.976 1.977 1.967 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.173 0.332 0.293 1.982 1.963 1.966 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.225 0.231 0.196
24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.202 0.235 0.256
37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.209 0.367 0.224 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.235 0.237
39 11.168 0.335 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.336 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.432 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.195 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.371 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.388 0.215 1.978 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.333 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.219 0.375 0.223 1.977 1.979 1.975 1.979 1.977 0.005
0.005 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 19. Mean atomic displacement = 0.0078
* Maximum dynamic memory allocated = 361 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.46416720 0.42517609 0.37949436 2 1 O
0.49058353 0.91073269 0.37994236 2 2 O
0.97232759 0.18122772 0.38219026 2 3 O
0.98438490 0.65938290 0.38203045 2 4 O
0.66667865 0.17917085 0.38245602 2 5 O
0.65121484 0.65986656 0.38219799 2 6 O
0.81745836 0.39565020 0.38440393 2 7 O
0.81927609 0.92092029 0.38189603 2 8 O
0.17364214 0.42655054 0.37988173 2 9 O
0.14722871 0.91123846 0.38004178 2 10 O
0.31834186 0.16214725 0.38272713 2 11 O
0.31817981 0.65137857 0.37930555 2 12 O
0.62960900 0.34782630 0.36477260 3 13 Zn
0.65993542 0.82892736 0.37075809 3 14 Zn
1.00526566 0.35527949 0.36509366 3 15 Zn
0.97917412 0.82891967 0.37063545 3 16 Zn
0.31760315 0.30098670 0.36136866 3 17 Zn
0.31834496 0.83966237 0.36995247 3 18 Zn
0.48439593 0.07721935 0.37160247 3 19 Zn
0.50562877 0.61525488 0.35907523 3 20 Zn
0.15107803 0.07774065 0.37164064 3 21 Zn
0.13091166 0.61501734 0.35917601 3 22 Zn
0.81759124 0.05975929 0.36055298 3 23 Zn
0.81745721 0.58666732 0.36972855 3 24 Zn
0.64872174 0.33069035 0.32438046 2 25 O
0.65314081 0.83009555 0.32509397 2 26 O
0.98636102 0.33197422 0.32479141 2 27 O
0.98261179 0.82996122 0.32515766 2 28 O
0.31766744 0.32687379 0.32147063 2 29 O
0.31771731 0.82833424 0.32581851 2 30 O
0.48555854 0.08257198 0.32616200 2 31 O
0.48633332 0.58399919 0.31990179 2 32 O
0.15064839 0.08207928 0.32626977 2 33 O
0.14978874 0.58333244 0.31995381 2 34 O
0.81724482 0.08613373 0.32077121 2 35 O
0.81695144 0.57711921 0.32559759 2 36 O
0.81763301 0.41310453 0.30934551 3 37 Zn
0.81792584 0.91173856 0.30932384 3 38 Zn
0.15093647 0.41282508 0.30830654 3 39 Zn
0.15064196 0.91287159 0.31131335 3 40 Zn
0.48438581 0.41327331 0.30844044 3 41 Zn
0.48483923 0.91299340 0.31138348 3 42 Zn
0.64201009 0.16273208 0.30776592 3 43 Zn
0.66095165 0.67085583 0.30773828 3 44 Zn
0.31778601 0.15351637 0.30865376 3 45 Zn
0.31788519 0.67152872 0.30725854 3 46 Zn
0.99331007 0.16321606 0.30870226 3 47 Zn
0.97445956 0.67012324 0.30835650 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
0.31917185 0.50356238 0.38936242 1 133 Al
0.81975973 0.24383321 0.39388047 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 -4.9568 D
Electric field for dipole correction = -0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8390 -118089.8614 -118089.8614 0.0295 -4.1313
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: 2 -118089.8487 -118089.8388 -118089.8388 0.0061 -4.1953
Dipole moment in unit cell = 0.0000 -0.0000 -4.5423 D
Electric field for dipole correction = -0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 3 -118089.8430 -118089.8455 -118089.8455 0.0078 -4.1763
Dipole moment in unit cell = 0.0000 -0.0000 -4.8453 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 4 -118089.8387 -118089.8381 -118089.8381 0.0013 -4.1388
Dipole moment in unit cell = 0.0000 -0.0000 -4.8421 D
Electric field for dipole correction = -0.000000 0.000000 0.001338 Ry/Bohr/e
siesta: 5 -118089.8387 -118089.8379 -118089.8379 0.0010 -4.1392
Dipole moment in unit cell = 0.0000 -0.0000 -4.8317 D
Electric field for dipole correction = -0.000000 0.000000 0.001335 Ry/Bohr/e
siesta: 6 -118089.8385 -118089.8377 -118089.8377 0.0007 -4.1428
Dipole moment in unit cell = 0.0000 -0.0000 -4.8265 D
Electric field for dipole correction = -0.000000 0.000000 0.001334 Ry/Bohr/e
siesta: 7 -118089.8384 -118089.8379 -118089.8379 0.0003 -4.1435
Dipole moment in unit cell = 0.0000 -0.0000 -4.8328 D
Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8379
siesta: Atomic forces (eV/Ang):
1 -0.118134 0.089690 0.048152
2 0.005844 0.032838 -0.028245
3 0.030340 0.010814 -0.018958
4 0.006686 0.001569 0.051138
5 0.056650 0.060408 -0.006801
6 -0.021357 -0.008733 0.038465
7 -0.005874 -0.023648 -0.020371
8 0.023651 0.006564 0.029357
9 -0.061077 -0.016834 0.008901
10 -0.013217 0.029183 0.000836
11 -0.017126 -0.042546 0.022917
12 0.010470 0.057094 -0.014785
13 0.036138 -0.033128 0.009172
14 -0.035572 0.041874 0.088725
15 0.018999 0.012724 0.034209
16 0.020934 0.063436 0.066382
17 -0.000424 0.029517 0.019004
18 0.018274 -0.002979 -0.000123
19 0.013411 -0.034393 0.006847
20 0.011366 0.050644 0.123257
21 0.010926 -0.018486 0.012973
22 -0.037403 0.060529 0.083713
23 0.004147 0.016977 0.005996
24 -0.009824 0.009714 -0.016225
25 0.019675 0.014698 -0.038990
26 -0.003375 -0.004319 0.018499
27 -0.007427 0.019792 -0.046863
28 0.015762 0.047491 0.035970
29 -0.007775 0.048822 0.027997
30 -0.000246 0.004920 -0.017522
31 -0.012495 0.021956 -0.009603
32 -0.017419 -0.011607 -0.041898
33 0.001158 0.023844 -0.005831
34 0.002776 0.003052 -0.004549
35 0.023778 0.044221 0.001414
36 0.019346 0.027333 -0.010558
37 -0.005263 0.031365 -0.008530
38 -0.021443 -0.002600 -0.013497
39 0.019662 0.030329 0.012028
40 -0.002702 -0.014095 0.009979
41 -0.024272 0.001965 0.023493
42 0.015930 -0.013742 0.013097
43 0.007843 0.011659 0.056842
44 0.049375 -0.109593 0.015374
45 0.001184 -0.044383 0.033440
46 -0.019548 0.015557 -0.018168
47 -0.018328 -0.014938 0.004012
48 -0.053213 -0.042683 -0.027599
49 -0.007484 -0.053450 0.602832
50 -0.008059 -0.035874 0.334379
51 -0.031768 -0.053936 0.052772
52 0.006008 0.026181 0.873891
53 0.036752 -0.054641 0.086850
54 0.006327 0.023387 0.874552
55 -0.063465 0.130190 0.467729
56 0.132066 -0.021533 0.351061
57 0.061446 0.127084 0.622841
58 -0.150974 -0.039007 0.428640
59 0.009356 -0.054465 0.691163
60 0.007040 -0.004075 0.027823
61 0.026399 -0.062493 0.013242
62 0.019040 0.062919 -0.172868
63 -0.053032 -0.136405 -0.126762
64 -0.004438 0.070352 -0.033909
65 0.031976 -0.120359 -0.094215
66 -0.006272 0.087502 -0.012804
67 -0.000114 -0.098053 -0.199638
68 -0.005639 0.109255 -0.139727
69 0.017772 -0.082181 -0.279445
70 0.068121 0.069120 -0.146341
71 -0.013636 -0.037030 -0.295097
72 -0.060200 0.100938 -0.165468
73 -0.004315 0.033464 0.052467
74 -0.005245 -0.024043 0.049829
75 0.014406 0.035553 0.020004
76 0.010633 -0.012467 0.065133
77 -0.005631 0.032654 0.006466
78 -0.000362 -0.016785 0.050795
79 0.001701 0.012628 0.105227
80 0.002316 -0.015364 0.024338
81 -0.007213 0.012050 0.100521
82 -0.006884 -0.009118 0.038269
83 0.008061 0.006269 0.115186
84 0.006285 -0.014202 0.051804
85 0.014422 0.013595 0.047219
86 0.001189 0.061500 0.052969
87 -0.005406 0.012380 0.060061
88 -0.005890 0.068145 0.055606
89 -0.011126 0.010400 0.044345
90 0.001705 0.059594 0.052046
91 0.000641 -0.006774 -0.149282
92 0.005186 -0.026781 -0.118864
93 0.003698 -0.004686 -0.159090
94 0.003539 -0.039273 -0.130910
95 -0.005256 -0.009859 -0.158380
96 -0.009267 -0.023789 -0.117573
97 0.001033 0.030057 0.168254
98 0.001593 0.012494 0.167828
99 -0.003040 0.029755 0.171958
100 -0.000485 0.015008 0.169011
101 0.002514 0.028847 0.173152
102 0.000503 0.014699 0.170481
103 0.001427 -0.022177 0.036221
104 0.001549 -0.016231 0.024208
105 -0.000346 -0.021689 0.036349
106 0.001045 -0.016837 0.017531
107 -0.000688 -0.020679 0.036125
108 -0.001347 -0.016427 0.019646
109 -0.001947 -0.174237 -0.172264
110 -0.000655 -0.160277 -0.176140
111 0.001263 -0.173611 -0.171893
112 0.000141 -0.160049 -0.175322
113 -0.000395 -0.171032 -0.175736
114 -0.000404 -0.161343 -0.175514
115 -0.000076 0.064001 -0.208863
116 0.000913 0.072478 -0.203017
117 -0.000157 0.063819 -0.208412
118 -0.002232 0.070754 -0.204540
119 -0.000072 0.060221 -0.208942
120 -0.000548 0.072763 -0.201590
121 0.000365 0.068628 -0.341764
122 0.000100 0.064432 -0.339934
123 -0.000130 0.069043 -0.336206
124 0.000152 0.065940 -0.336283
125 -0.000329 0.068011 -0.349818
126 -0.000025 0.063090 -0.351397
127 0.000081 -0.029668 -0.204256
128 0.000010 -0.030279 -0.206869
129 0.000019 -0.030551 -0.209261
130 -0.000053 -0.030591 -0.208999
131 -0.000086 -0.028583 -0.195960
132 -0.000022 -0.028701 -0.195272
133 0.125195 -0.071819 0.014997
134 -0.085490 -0.076775 -0.037260
----------------------------------------
Tot -0.005399 0.082872 0.083008
----------------------------------------
Max 0.874552
Res 0.123752 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.125195 constrained
Stress-tensor-Voigt (kbar): -19.07 -17.59 -8.17 -0.01 -0.50 0.03
(Free)E + p*V (eV/cell) -118040.3916
Target enthalpy (eV/cell) -118089.8379
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 2.026 0.466 0.037 0.189 0.247 0.208 0.116 0.070 0.110
0.141 0.113 0.060 0.118 0.151
134 2.088 0.517 0.035 0.213 0.246 0.204 0.115 0.072 0.115
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.795 -0.015 1.753 1.755 1.730 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.791 1.841 -0.030 1.654 1.924 1.678 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.731 1.734 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.750 1.818 -0.020 1.733 1.736 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.827 1.668 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.707 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.866 -0.038 1.651 1.844 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.773 1.796 -0.016 1.761 1.755 1.731 -0.097 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.759 1.745 1.737 -0.110 -0.084 -0.093
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.768 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.788 1.861 -0.040 1.735 1.759 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.787 1.711 1.769 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.790 1.860 -0.040 1.735 1.760 1.743 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.786 1.735 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.749 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.738 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.861 -0.045 1.767 1.734 1.785 -0.106 -0.098 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.735 1.737 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.861 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.786 1.727 1.767 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.781 1.858 -0.038 1.737 1.724 1.769 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.826 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.768 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.232 0.242
15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.175 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.368 0.227 1.970 1.985 1.974 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.303 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.195 0.391 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.176 0.298 0.317 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.172 0.332 0.293 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.225 0.230 0.196
24 11.215 0.379 0.231 1.971 1.983 1.976 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.198 0.389 0.206 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.209 0.365 0.226 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.235 0.237
39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.193 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.215 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.228 0.232 0.240
46 11.175 0.335 0.238 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.236
48 11.218 0.374 0.224 1.977 1.978 1.975 1.980 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 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 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 362 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.46400136 0.42520850 0.37951603 2 1 O
0.49032718 0.91081267 0.37997350 2 2 O
0.97219900 0.18131416 0.38216463 2 3 O
0.98436897 0.65947150 0.38206535 2 4 O
0.66672552 0.17920249 0.38246786 2 5 O
0.65109645 0.65991993 0.38219837 2 6 O
0.81740106 0.39562479 0.38438545 2 7 O
0.81914110 0.92072384 0.38184036 2 8 O
0.17358339 0.42648242 0.37989068 2 9 O
0.14717490 0.91128439 0.38005491 2 10 O
0.31826753 0.16216318 0.38276817 2 11 O
0.31819693 0.65131403 0.37935268 2 12 O
0.62971011 0.34784449 0.36478502 3 13 Zn
0.65959062 0.82901731 0.37071638 3 14 Zn
1.00533282 0.35516982 0.36511209 3 15 Zn
0.97924626 0.82904001 0.37060951 3 16 Zn
0.31759843 0.30104913 0.36138213 3 17 Zn
0.31828362 0.83957055 0.36996193 3 18 Zn
0.48436849 0.07722114 0.37161307 3 19 Zn
0.50552352 0.61530196 0.35910569 3 20 Zn
0.15111281 0.07772383 0.37165420 3 21 Zn
0.13093275 0.61508760 0.35922154 3 22 Zn
0.81757508 0.05973400 0.36056500 3 23 Zn
0.81742375 0.58669715 0.36977438 3 24 Zn
0.64870189 0.33065207 0.32438078 2 25 O
0.65312323 0.82975960 0.32505049 2 26 O
0.98639246 0.33191118 0.32477118 2 27 O
0.98261000 0.82968344 0.32512490 2 28 O
0.31763746 0.32691150 0.32149052 2 29 O
0.31770738 0.82832073 0.32581679 2 30 O
0.48544098 0.08244458 0.32616064 2 31 O
0.48607381 0.58379792 0.31989671 2 32 O
0.15069373 0.08198394 0.32624595 2 33 O
0.15003869 0.58315167 0.31997442 2 34 O
0.81727576 0.08611649 0.32078130 2 35 O
0.81699716 0.57686490 0.32563820 2 36 O
0.81763067 0.41298807 0.30933788 3 37 Zn
0.81788127 0.91167275 0.30931804 3 38 Zn
0.15105320 0.41276173 0.30831854 3 39 Zn
0.15055846 0.91271797 0.31129993 3 40 Zn
0.48425361 0.41316393 0.30842544 3 41 Zn
0.48491609 0.91282782 0.31136829 3 42 Zn
0.64192801 0.16271413 0.30778942 3 43 Zn
0.66102607 0.67048816 0.30774423 3 44 Zn
0.31777465 0.15338848 0.30865247 3 45 Zn
0.31783028 0.67156051 0.30721324 3 46 Zn
0.99335055 0.16316834 0.30868964 3 47 Zn
0.97442402 0.66959183 0.30838179 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
0.31924810 0.50339782 0.38943015 1 133 Al
0.81957091 0.24376451 0.39387602 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 -4.7728 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8399 -118089.8302 -118089.8302 0.0031 -4.1486
Dipole moment in unit cell = 0.0000 -0.0000 -4.9880 D
Electric field for dipole correction = -0.000000 0.000000 0.001379 Ry/Bohr/e
siesta: 2 -118089.8392 -118089.8379 -118089.8379 0.0023 -4.1248
Dipole moment in unit cell = 0.0000 -0.0000 -4.8678 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 3 -118089.8392 -118089.8340 -118089.8340 0.0011 -4.1381
Dipole moment in unit cell = 0.0000 -0.0000 -4.8208 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 4 -118089.8395 -118089.8380 -118089.8380 0.0003 -4.1445
Dipole moment in unit cell = 0.0000 -0.0000 -4.8162 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8382
siesta: Atomic forces (eV/Ang):
1 -0.052134 0.054203 0.036860
2 0.017021 0.023571 -0.027868
3 0.034528 -0.009365 -0.009547
4 0.003309 0.004432 0.043978
5 0.012108 0.034718 -0.018257
6 -0.006275 -0.002082 0.044141
7 -0.006636 -0.030994 -0.011090
8 0.020994 0.017362 0.035967
9 -0.034368 -0.002021 0.022365
10 -0.001739 0.023541 0.002737
11 -0.008454 -0.034124 0.010048
12 0.006610 0.039631 -0.003134
13 0.002534 -0.021535 0.001038
14 -0.016603 0.022054 0.072620
15 0.000535 0.027667 0.011510
16 0.017735 0.026902 0.052516
17 -0.002555 0.004919 0.021350
18 0.011739 0.004203 -0.007689
19 0.004290 -0.021423 0.002553
20 0.011501 0.030305 0.073606
21 0.006119 -0.007974 0.001916
22 -0.033565 0.041334 0.051408
23 0.008179 0.018788 0.003627
24 -0.003361 0.009161 -0.028791
25 0.014231 0.014913 -0.031748
26 0.000897 0.017784 0.024873
27 -0.006052 0.018874 -0.031572
28 0.006490 0.051742 0.033508
29 -0.002489 0.024070 0.026788
30 0.000631 0.000191 -0.015045
31 0.000656 0.018676 -0.005756
32 0.003370 0.003813 -0.017158
33 -0.005631 0.018561 0.003049
34 -0.015033 0.014796 0.015476
35 0.016249 0.039295 -0.000246
36 0.011118 0.033226 -0.009632
37 -0.003790 0.035307 -0.006523
38 -0.012296 0.005642 -0.006310
39 0.001068 0.036098 0.009948
40 0.005958 0.010981 0.015222
41 -0.005054 0.017319 0.026815
42 0.003617 0.003119 0.018064
43 0.016135 0.009440 0.051401
44 0.033095 -0.065870 0.018900
45 0.004233 -0.014421 0.030959
46 -0.010178 0.010215 0.016835
47 -0.020372 -0.006225 0.012458
48 -0.032385 0.020599 -0.030009
49 -0.008333 -0.053734 0.601082
50 -0.008736 -0.036177 0.333789
51 -0.030465 -0.054051 0.054827
52 0.006401 0.024769 0.871560
53 0.036182 -0.055324 0.080121
54 0.006282 0.021731 0.873744
55 -0.064525 0.129661 0.475025
56 0.132261 -0.024049 0.353346
57 0.061283 0.126328 0.619264
58 -0.151074 -0.043093 0.435193
59 0.009776 -0.055351 0.691889
60 0.006929 -0.003411 0.011480
61 0.025608 -0.062127 0.013910
62 0.019988 0.063706 -0.174549
63 -0.052186 -0.135281 -0.126694
64 -0.002654 0.069360 -0.034834
65 0.031871 -0.120252 -0.094541
66 -0.009006 0.085398 -0.013798
67 -0.001592 -0.098084 -0.200664
68 -0.006373 0.111518 -0.142237
69 0.019439 -0.081744 -0.278766
70 0.067768 0.067672 -0.143967
71 -0.013870 -0.038237 -0.295147
72 -0.059123 0.100350 -0.164917
73 -0.004328 0.033409 0.052239
74 -0.005465 -0.024196 0.049608
75 0.014304 0.035256 0.020047
76 0.010304 -0.012297 0.065730
77 -0.005516 0.032529 0.006476
78 0.000150 -0.016498 0.050687
79 0.001885 0.012539 0.105039
80 0.002456 -0.015563 0.024830
81 -0.007339 0.012067 0.100490
82 -0.006844 -0.009235 0.038266
83 0.008033 0.006484 0.115324
84 0.006086 -0.014379 0.052100
85 0.014320 0.013626 0.047350
86 0.001110 0.061508 0.053218
87 -0.005413 0.012454 0.060138
88 -0.006088 0.067999 0.055263
89 -0.011012 0.010369 0.044537
90 0.001979 0.059585 0.052038
91 0.000593 -0.006824 -0.149175
92 0.005004 -0.026669 -0.118940
93 0.003781 -0.004667 -0.159161
94 0.003645 -0.039139 -0.130959
95 -0.005298 -0.010083 -0.158491
96 -0.009186 -0.023617 -0.117784
97 0.001031 0.030065 0.168212
98 0.001647 0.012577 0.167891
99 -0.003001 0.029763 0.171879
100 -0.000449 0.015063 0.168955
101 0.002479 0.028886 0.173085
102 0.000407 0.014748 0.170527
103 0.001422 -0.022210 0.036154
104 0.001527 -0.016332 0.024185
105 -0.000357 -0.021694 0.036386
106 0.001038 -0.016937 0.017581
107 -0.000678 -0.020707 0.036082
108 -0.001307 -0.016522 0.019690
109 -0.001937 -0.174135 -0.172301
110 -0.000643 -0.160245 -0.176236
111 0.001246 -0.173519 -0.171938
112 0.000099 -0.160028 -0.175373
113 -0.000383 -0.170950 -0.175751
114 -0.000375 -0.161321 -0.175543
115 -0.000084 0.063954 -0.208874
116 0.000901 0.072429 -0.203060
117 -0.000133 0.063766 -0.208441
118 -0.002200 0.070726 -0.204611
119 -0.000089 0.060172 -0.208976
120 -0.000561 0.072732 -0.201678
121 0.000363 0.068749 -0.341036
122 0.000099 0.064556 -0.339199
123 -0.000133 0.069168 -0.335493
124 0.000132 0.066065 -0.335555
125 -0.000316 0.068124 -0.349096
126 -0.000021 0.063214 -0.350666
127 0.000082 -0.029783 -0.205114
128 0.000010 -0.030397 -0.207723
129 0.000019 -0.030665 -0.210118
130 -0.000053 -0.030710 -0.209855
131 -0.000086 -0.028698 -0.196817
132 -0.000022 -0.028820 -0.196128
133 0.062148 -0.026409 -0.007163
134 -0.031452 -0.042411 -0.026138
----------------------------------------
Tot 0.049363 0.237916 0.033889
----------------------------------------
Max 0.873744
Res 0.122649 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073606 constrained
Stress-tensor-Voigt (kbar): -19.10 -17.59 -8.14 -0.02 -0.51 0.02
(Free)E + p*V (eV/cell) -118040.4046
Target enthalpy (eV/cell) -118089.8382
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 2.025 0.466 0.037 0.190 0.247 0.208 0.116 0.070 0.109
0.141 0.113 0.060 0.118 0.151
134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.796 -0.015 1.753 1.754 1.732 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.791 1.841 -0.030 1.654 1.924 1.679 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.731 1.734 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.130 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.751 1.818 -0.020 1.733 1.736 1.727 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.827 1.668 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.707 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.037 1.651 1.845 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.773 1.796 -0.016 1.761 1.755 1.731 -0.097 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.793 1.841 -0.030 1.655 1.924 1.680 -0.077 -0.148 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.758 1.745 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.105
0.007 0.007 0.006 0.007 0.006
26 6.788 1.861 -0.040 1.735 1.759 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.790 1.860 -0.040 1.734 1.760 1.743 -0.096 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.797 1.860 -0.041 1.747 1.749 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.738 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.785 -0.106 -0.098 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.757 1.735 1.736 -0.100 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.861 -0.045 1.768 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.817 1.862 -0.046 1.786 1.727 1.767 -0.110 -0.097 -0.105
0.007 0.007 0.006 0.007 0.007
36 6.781 1.858 -0.038 1.738 1.724 1.768 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.769 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.835 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.808 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.768 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.821 1.856 -0.043 1.767 1.757 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.772 1.763 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 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.232 0.242
15 11.141 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.232 0.233 0.243
17 11.175 0.306 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.198 0.394 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.195 0.391 0.209 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.213
22 11.176 0.299 0.316 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.173 0.332 0.293 1.982 1.963 1.965 1.980 1.969 0.006
0.008 0.009 0.007 0.004 0.225 0.231 0.196
24 11.214 0.380 0.231 1.971 1.983 1.975 1.978 1.973 0.006
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.235 0.237
39 11.168 0.336 0.234 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.168 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.194 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.215 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.228 0.232 0.240
46 11.174 0.334 0.238 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.198 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.321 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.328 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.330 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.316 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.178 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.178 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 20. Mean atomic displacement = 0.0051
* Maximum dynamic memory allocated = 363 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.46377560 0.42555044 0.37955064 2 1 O
0.49076917 0.91088323 0.37989097 2 2 O
0.97263131 0.18114591 0.38217941 2 3 O
0.98441467 0.65939752 0.38209591 2 4 O
0.66676804 0.17940860 0.38242395 2 5 O
0.65118603 0.65984201 0.38227013 2 6 O
0.81741524 0.39543742 0.38438922 2 7 O
0.81947133 0.92107868 0.38196523 2 8 O
0.17337457 0.42654904 0.37991666 2 9 O
0.14722463 0.91139512 0.38004381 2 10 O
0.31828719 0.16190481 0.38273593 2 11 O
0.31823019 0.65166871 0.37929165 2 12 O
0.62961071 0.34767178 0.36477199 3 13 Zn
0.65986505 0.82906540 0.37088467 3 14 Zn
1.00525750 0.35549406 0.36510906 3 15 Zn
0.97930441 0.82908606 0.37072620 3 16 Zn
0.31758332 0.30100960 0.36140108 3 17 Zn
0.31845150 0.83970895 0.36993813 3 18 Zn
0.48443580 0.07706868 0.37160468 3 19 Zn
0.50574156 0.61545879 0.35918999 3 20 Zn
0.15112114 0.07768782 0.37164126 3 21 Zn
0.13063575 0.61529434 0.35925165 3 22 Zn
0.81766053 0.05989584 0.36055668 3 23 Zn
0.81743620 0.58672605 0.36967291 3 24 Zn
0.64884075 0.33080213 0.32432846 2 25 O
0.65315134 0.83028287 0.32514275 2 26 O
0.98630613 0.33211841 0.32474352 2 27 O
0.98266471 0.83037602 0.32521858 2 28 O
0.31765285 0.32703569 0.32151076 2 29 O
0.31772427 0.82833809 0.32579421 2 30 O
0.48558573 0.08272676 0.32615283 2 31 O
0.48640892 0.58406340 0.31987466 2 32 O
0.15059432 0.08222727 0.32627919 2 33 O
0.14962041 0.58346992 0.31997529 2 34 O
0.81737074 0.08641270 0.32076893 2 35 O
0.81703302 0.57739970 0.32557428 2 36 O
0.81760274 0.41337397 0.30933625 3 37 Zn
0.81783449 0.91179041 0.30931460 3 38 Zn
0.15092340 0.41309020 0.30832058 3 39 Zn
0.15070577 0.91297724 0.31134076 3 40 Zn
0.48436946 0.41341521 0.30848710 3 41 Zn
0.48485424 0.91304611 0.31141586 3 42 Zn
0.64215610 0.16280167 0.30784565 3 43 Zn
0.66120599 0.67046199 0.30776810 3 44 Zn
0.31782243 0.15343896 0.30870466 3 45 Zn
0.31781293 0.67159450 0.30729451 3 46 Zn
0.99313745 0.16318125 0.30872499 3 47 Zn
0.97420375 0.67036668 0.30830269 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
0.31966127 0.50340768 0.38933809 1 133 Al
0.81954000 0.24354836 0.39383854 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 -4.8247 D
Electric field for dipole correction = -0.000000 0.000000 0.001334 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8432 -118089.8331 -118089.8331 0.0221 -4.1487
Dipole moment in unit cell = 0.0000 -0.0000 -4.7094 D
Electric field for dipole correction = -0.000000 0.000000 0.001302 Ry/Bohr/e
siesta: 2 -118089.8454 -118089.8419 -118089.8419 0.0055 -4.1551
Dipole moment in unit cell = 0.0000 -0.0000 -4.7296 D
Electric field for dipole correction = -0.000000 0.000000 0.001307 Ry/Bohr/e
siesta: 3 -118089.8443 -118089.8409 -118089.8409 0.0041 -4.1539
Dipole moment in unit cell = 0.0000 -0.0000 -4.7977 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 4 -118089.8427 -118089.8417 -118089.8417 0.0010 -4.1472
Dipole moment in unit cell = 0.0000 -0.0000 -4.7961 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 5 -118089.8427 -118089.8418 -118089.8418 0.0009 -4.1475
Dipole moment in unit cell = 0.0000 -0.0000 -4.7863 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 6 -118089.8426 -118089.8422 -118089.8422 0.0003 -4.1504
Dipole moment in unit cell = 0.0000 -0.0000 -4.7927 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8423
siesta: Atomic forces (eV/Ang):
1 0.127241 -0.048109 -0.020492
2 -0.032401 0.003397 -0.001980
3 -0.040502 0.038482 -0.002914
4 -0.061405 0.013490 0.066977
5 -0.033572 -0.006704 -0.021660
6 0.035168 0.000201 0.049783
7 -0.015483 -0.013162 -0.020802
8 -0.006477 0.021524 0.016561
9 0.046059 0.034272 0.031184
10 0.030985 -0.006418 0.009459
11 0.015203 0.001242 0.010277
12 0.007137 -0.036606 0.008269
13 -0.001480 0.023646 -0.009387
14 0.022101 0.009413 0.119471
15 0.004561 -0.031988 0.000076
16 0.016536 0.023020 0.083119
17 -0.020815 0.003498 0.010462
18 -0.009051 0.003722 0.004498
19 -0.005153 0.026223 -0.005695
20 -0.036036 0.012669 -0.039645
21 -0.010628 0.011486 0.002444
22 0.043822 -0.005261 -0.008613
23 0.011853 -0.040699 -0.004317
24 0.005787 0.026778 0.024990
25 0.008499 0.025907 0.013227
26 0.000419 -0.055176 0.009758
27 -0.008467 0.026627 -0.015919
28 0.004861 -0.003235 0.023904
29 -0.006744 0.034649 0.027568
30 0.001827 0.024255 0.008034
31 -0.010040 0.010505 0.012924
32 -0.012277 0.009094 0.050141
33 0.007830 0.017665 -0.001358
34 -0.006726 0.029471 0.023219
35 -0.000212 0.004154 0.027213
36 0.028259 0.000615 0.018831
37 0.011709 -0.002958 -0.015002
38 -0.013929 -0.002369 -0.003569
39 0.027659 -0.004323 0.012882
40 -0.015736 -0.014385 -0.011007
41 -0.034299 -0.027065 -0.017020
42 0.025690 -0.023729 -0.010058
43 -0.010771 0.012192 0.002108
44 -0.009125 0.027198 0.005000
45 -0.010620 -0.005146 0.006068
46 -0.013558 -0.009733 -0.047175
47 0.016008 0.014591 -0.010035
48 0.016163 -0.036342 -0.023784
49 -0.007264 -0.044881 0.602369
50 -0.006403 -0.037564 0.338224
51 -0.032519 -0.050245 0.057284
52 0.004015 0.024334 0.879504
53 0.037433 -0.054451 0.103643
54 0.007072 0.023279 0.881051
55 -0.062877 0.127436 0.489622
56 0.138583 -0.020977 0.363703
57 0.060740 0.125014 0.625511
58 -0.153871 -0.035959 0.424088
59 0.008750 -0.055940 0.705331
60 0.003919 -0.003870 0.041168
61 0.023901 -0.055958 0.013414
62 0.013687 0.060592 -0.180438
63 -0.050844 -0.132905 -0.121928
64 -0.006879 0.068597 -0.030471
65 0.032822 -0.117077 -0.091499
66 0.001492 0.084655 -0.013625
67 0.002082 -0.099271 -0.195556
68 -0.004012 0.108575 -0.137557
69 0.020326 -0.085852 -0.276253
70 0.071298 0.075333 -0.150139
71 -0.018521 -0.041828 -0.291325
72 -0.064793 0.100069 -0.163586
73 -0.003854 0.032153 0.051392
74 -0.004057 -0.023447 0.051542
75 0.014368 0.034957 0.017938
76 0.011029 -0.011824 0.064113
77 -0.006048 0.032022 0.005234
78 -0.001947 -0.015906 0.051881
79 0.001199 0.013058 0.103827
80 0.001879 -0.015591 0.023652
81 -0.007527 0.012887 0.100622
82 -0.007252 -0.010207 0.040329
83 0.008895 0.007208 0.113987
84 0.007102 -0.014608 0.052328
85 0.014515 0.013200 0.047859
86 0.001414 0.061279 0.051330
87 -0.005052 0.012304 0.061008
88 -0.005182 0.068396 0.056034
89 -0.011567 0.010296 0.045657
90 0.000780 0.059559 0.051983
91 0.001194 -0.007631 -0.149119
92 0.006129 -0.025873 -0.118801
93 0.003215 -0.005703 -0.159310
94 0.002992 -0.038237 -0.131322
95 -0.005338 -0.010240 -0.157600
96 -0.009661 -0.022850 -0.117166
97 0.000946 0.030040 0.167809
98 0.001440 0.012455 0.167840
99 -0.003058 0.029809 0.171800
100 -0.000498 0.015095 0.169438
101 0.002631 0.028843 0.172781
102 0.000735 0.014706 0.170644
103 0.001554 -0.021902 0.036298
104 0.001628 -0.016479 0.024348
105 -0.000332 -0.021525 0.036146
106 0.001114 -0.017079 0.017381
107 -0.000845 -0.020451 0.036166
108 -0.001540 -0.016647 0.019718
109 -0.001976 -0.174106 -0.172015
110 -0.000704 -0.160455 -0.176124
111 0.001389 -0.173431 -0.171711
112 0.000304 -0.160155 -0.175444
113 -0.000490 -0.170829 -0.175568
114 -0.000519 -0.161452 -0.175676
115 -0.000053 0.063864 -0.208867
116 0.000951 0.072612 -0.203167
117 -0.000284 0.063669 -0.208298
118 -0.002353 0.070852 -0.204552
119 0.000031 0.060060 -0.208802
120 -0.000459 0.072840 -0.201516
121 0.000358 0.068653 -0.341860
122 0.000106 0.064398 -0.339924
123 -0.000101 0.069080 -0.336264
124 0.000184 0.065908 -0.336234
125 -0.000369 0.068043 -0.349880
126 -0.000074 0.063050 -0.351377
127 0.000083 -0.029660 -0.204246
128 0.000012 -0.030293 -0.206848
129 0.000022 -0.030534 -0.209248
130 -0.000049 -0.030596 -0.208978
131 -0.000090 -0.028567 -0.195947
132 -0.000028 -0.028709 -0.195252
133 -0.152604 0.083292 0.030868
134 0.072228 -0.032282 -0.013977
----------------------------------------
Tot 0.034522 -0.074998 0.067415
----------------------------------------
Max 0.881051
Res 0.123902 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.152604 constrained
Stress-tensor-Voigt (kbar): -19.22 -17.58 -8.01 0.00 -0.50 0.05
(Free)E + p*V (eV/cell) -118040.4131
Target enthalpy (eV/cell) -118089.8423
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 2.026 0.465 0.037 0.189 0.247 0.207 0.117 0.070 0.109
0.141 0.113 0.060 0.119 0.152
134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.772 1.796 -0.016 1.754 1.754 1.736 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.007
2 6.793 1.841 -0.030 1.654 1.925 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.745 1.814 -0.018 1.731 1.734 1.723 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.734 1.737 1.728 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.023 1.757 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.866 -0.038 1.651 1.845 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.795 -0.016 1.760 1.756 1.728 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.656 1.925 1.680 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.692 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.780 1.824 -0.026 1.755 1.746 1.736 -0.109 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.787 1.861 -0.040 1.735 1.758 1.739 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.789 1.860 -0.040 1.735 1.759 1.742 -0.096 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.766 1.735 1.784 -0.106 -0.099 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.727 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.738 1.724 1.769 -0.096 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.355 0.235 1.972 1.981 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.232 0.242
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.194 0.389 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.299 0.317 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.173 0.332 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.225 0.230 0.196
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.237
39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.389 0.215 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.228 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 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 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 364 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.46381110 0.42549667 0.37954520 2 1 O
0.49069967 0.91087213 0.37990395 2 2 O
0.97256333 0.18117237 0.38217708 2 3 O
0.98440749 0.65940916 0.38209111 2 4 O
0.66676136 0.17937619 0.38243085 2 5 O
0.65117194 0.65985427 0.38225885 2 6 O
0.81741301 0.39546689 0.38438863 2 7 O
0.81941940 0.92102288 0.38194560 2 8 O
0.17340741 0.42653856 0.37991257 2 9 O
0.14721681 0.91137770 0.38004556 2 10 O
0.31828410 0.16194544 0.38274100 2 11 O
0.31822496 0.65161293 0.37930125 2 12 O
0.62962634 0.34769894 0.36477404 3 13 Zn
0.65982189 0.82905784 0.37085821 3 14 Zn
1.00526934 0.35544307 0.36510954 3 15 Zn
0.97929527 0.82907882 0.37070785 3 16 Zn
0.31758570 0.30101582 0.36139810 3 17 Zn
0.31842510 0.83968718 0.36994187 3 18 Zn
0.48442521 0.07709265 0.37160600 3 19 Zn
0.50570727 0.61543413 0.35917674 3 20 Zn
0.15111983 0.07769349 0.37164329 3 21 Zn
0.13068245 0.61526183 0.35924692 3 22 Zn
0.81764710 0.05987039 0.36055799 3 23 Zn
0.81743425 0.58672151 0.36968887 3 24 Zn
0.64881892 0.33077853 0.32433669 2 25 O
0.65314692 0.83020059 0.32512825 2 26 O
0.98631971 0.33208582 0.32474787 2 27 O
0.98265611 0.83026711 0.32520385 2 28 O
0.31765043 0.32701616 0.32150757 2 29 O
0.31772162 0.82833536 0.32579776 2 30 O
0.48556297 0.08268238 0.32615406 2 31 O
0.48635622 0.58402165 0.31987813 2 32 O
0.15060995 0.08218901 0.32627396 2 33 O
0.14968619 0.58341987 0.31997515 2 34 O
0.81735580 0.08636612 0.32077087 2 35 O
0.81702738 0.57731561 0.32558433 2 36 O
0.81760713 0.41331329 0.30933651 3 37 Zn
0.81784185 0.91177190 0.30931514 3 38 Zn
0.15094381 0.41303855 0.30832026 3 39 Zn
0.15068261 0.91293647 0.31133434 3 40 Zn
0.48435124 0.41337570 0.30847740 3 41 Zn
0.48486396 0.91301178 0.31140838 3 42 Zn
0.64212023 0.16278791 0.30783681 3 43 Zn
0.66117770 0.67046611 0.30776434 3 44 Zn
0.31781491 0.15343102 0.30869645 3 45 Zn
0.31781566 0.67158915 0.30728173 3 46 Zn
0.99317096 0.16317922 0.30871944 3 47 Zn
0.97423838 0.67024484 0.30831513 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
0.31959630 0.50340613 0.38935257 1 133 Al
0.81954486 0.24358235 0.39384443 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)
Dipole moment in unit cell = 0.0000 -0.0000 -4.7907 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8427 -118089.8435 -118089.8435 0.0012 -4.1491
Dipole moment in unit cell = 0.0000 -0.0000 -4.8101 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 2 -118089.8425 -118089.8424 -118089.8424 0.0011 -4.1473
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: 3 -118089.8425 -118089.8428 -118089.8428 0.0004 -4.1482
Dipole moment in unit cell = 0.0000 -0.0000 -4.7949 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8426
siesta: Atomic forces (eV/Ang):
1 0.098091 -0.031347 -0.011742
2 -0.025561 0.006336 -0.005100
3 -0.028440 0.032053 -0.003703
4 -0.051918 0.012907 0.063714
5 -0.026139 -0.000645 -0.020975
6 0.029741 0.000911 0.049057
7 -0.013150 -0.016118 -0.019797
8 -0.002734 0.020605 0.019276
9 0.033326 0.029743 0.029940
10 0.026730 -0.001697 0.008675
11 0.011518 -0.004099 0.010299
12 0.005869 -0.025384 0.007020
13 -0.000947 0.016406 -0.005830
14 0.013561 0.010340 0.112273
15 0.002989 -0.023406 0.002113
16 0.017249 0.023489 0.077171
17 -0.018259 0.005519 0.010990
18 -0.005880 0.002875 0.001782
19 0.000394 0.017149 -0.005905
20 -0.026347 0.014348 -0.022004
21 -0.006418 0.007593 0.001166
22 0.033165 0.000689 -0.002010
23 0.011136 -0.032349 -0.003452
24 0.004983 0.023757 0.016124
25 0.009164 0.024286 0.007072
26 0.001057 -0.045028 0.012163
27 -0.008510 0.025151 -0.017892
28 0.005337 0.004308 0.025515
29 -0.006045 0.032872 0.027860
30 0.001265 0.021614 0.005469
31 -0.008499 0.011896 0.010643
32 -0.010100 0.008364 0.041468
33 0.006103 0.017634 -0.000219
34 -0.007683 0.027552 0.023138
35 0.001952 0.009051 0.023783
36 0.026104 0.005343 0.015268
37 0.009293 0.002815 -0.013812
38 -0.013540 -0.001430 -0.004109
39 0.020425 0.004155 0.010867
40 -0.013854 -0.012187 -0.007553
41 -0.029960 -0.013971 -0.005241
42 0.023083 -0.020949 -0.006693
43 -0.008865 0.011497 0.009315
44 -0.003866 0.013709 0.005923
45 -0.007300 -0.006132 0.008153
46 -0.013030 -0.006447 -0.038352
47 0.009277 0.010764 -0.008669
48 0.004846 -0.027819 -0.023030
49 -0.007425 -0.046261 0.602261
50 -0.006784 -0.037272 0.338126
51 -0.032406 -0.050833 0.056919
52 0.004333 0.024517 0.879053
53 0.037507 -0.054806 0.100317
54 0.007007 0.023332 0.880529
55 -0.063028 0.127678 0.488187
56 0.137819 -0.021330 0.362439
57 0.060720 0.125258 0.625152
58 -0.153337 -0.036702 0.425796
59 0.008925 -0.055968 0.703946
60 0.004150 -0.003958 0.037007
61 0.024164 -0.057081 0.013262
62 0.014651 0.061194 -0.179657
63 -0.051103 -0.133338 -0.122892
64 -0.006236 0.068791 -0.031161
65 0.032723 -0.117625 -0.092212
66 -0.000134 0.084751 -0.013687
67 0.001490 -0.099057 -0.196435
68 -0.004353 0.109050 -0.138406
69 0.020369 -0.085232 -0.276622
70 0.070759 0.074159 -0.149486
71 -0.017962 -0.041301 -0.291950
72 -0.063942 0.100079 -0.164046
73 -0.003938 0.032455 0.051711
74 -0.004268 -0.023729 0.051432
75 0.014350 0.035056 0.018437
76 0.010969 -0.011970 0.064544
77 -0.005975 0.032163 0.005563
78 -0.001662 -0.016095 0.051889
79 0.001319 0.012952 0.104229
80 0.001975 -0.015628 0.023986
81 -0.007525 0.012820 0.100936
82 -0.007135 -0.010060 0.040078
83 0.008767 0.007167 0.114496
84 0.006876 -0.014536 0.052369
85 0.014478 0.013204 0.047763
86 0.001332 0.061340 0.051590
87 -0.005104 0.012282 0.060884
88 -0.005308 0.068353 0.055911
89 -0.011478 0.010263 0.045490
90 0.000979 0.059566 0.051993
91 0.001115 -0.007496 -0.149279
92 0.005970 -0.025987 -0.118921
93 0.003291 -0.005514 -0.159457
94 0.003094 -0.038357 -0.131359
95 -0.005329 -0.010188 -0.157878
96 -0.009600 -0.022948 -0.117357
97 0.000944 0.030100 0.167913
98 0.001471 0.012503 0.167891
99 -0.003049 0.029837 0.171830
100 -0.000462 0.015103 0.169399
101 0.002610 0.028885 0.172845
102 0.000655 0.014727 0.170657
103 0.001541 -0.021994 0.036295
104 0.001615 -0.016495 0.024340
105 -0.000342 -0.021604 0.036205
106 0.001104 -0.017106 0.017420
107 -0.000825 -0.020536 0.036186
108 -0.001491 -0.016689 0.019734
109 -0.001968 -0.174082 -0.172156
110 -0.000695 -0.160387 -0.176232
111 0.001367 -0.173414 -0.171842
112 0.000275 -0.160091 -0.175524
113 -0.000481 -0.170813 -0.175681
114 -0.000500 -0.161389 -0.175736
115 -0.000062 0.063855 -0.208938
116 0.000940 0.072576 -0.203224
117 -0.000267 0.063660 -0.208391
118 -0.002329 0.070824 -0.204636
119 0.000019 0.060054 -0.208904
120 -0.000469 0.072811 -0.201610
121 0.000355 0.068792 -0.340952
122 0.000115 0.064562 -0.339048
123 -0.000105 0.069214 -0.335363
124 0.000180 0.066054 -0.335368
125 -0.000361 0.068187 -0.348984
126 -0.000066 0.063206 -0.350501
127 0.000083 -0.029806 -0.205303
128 0.000012 -0.030438 -0.207902
129 0.000022 -0.030679 -0.210304
130 -0.000049 -0.030741 -0.210033
131 -0.000090 -0.028713 -0.197005
132 -0.000028 -0.028854 -0.196306
133 -0.116560 0.063500 0.022727
134 0.053713 -0.033768 -0.017059
----------------------------------------
Tot 0.031538 -0.029269 0.062079
----------------------------------------
Max 0.880529
Res 0.123399 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.116560 constrained
Stress-tensor-Voigt (kbar): -19.21 -17.58 -8.03 0.00 -0.50 0.04
(Free)E + p*V (eV/cell) -118040.4078
Target enthalpy (eV/cell) -118089.8426
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 2.026 0.465 0.037 0.189 0.247 0.207 0.116 0.070 0.109
0.141 0.113 0.060 0.118 0.152
134 2.087 0.516 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.796 -0.016 1.754 1.754 1.735 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.792 1.841 -0.030 1.654 1.925 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.745 1.814 -0.018 1.731 1.734 1.724 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.870 -0.038 1.700 1.828 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.734 1.737 1.728 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.071
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.866 -0.037 1.651 1.845 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.796 -0.016 1.760 1.755 1.728 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.655 1.925 1.680 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.692 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.780 1.824 -0.026 1.756 1.746 1.736 -0.109 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.809 1.858 -0.042 1.790 1.710 1.769 -0.108 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.787 1.861 -0.040 1.735 1.758 1.739 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.789 1.860 -0.040 1.735 1.760 1.742 -0.096 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.040 1.758 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.766 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.727 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.738 1.724 1.769 -0.096 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.758 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.044 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.767 1.757 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.756 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.006
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.355 0.235 1.972 1.981 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.232 0.242
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.190 0.368 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.198 0.393 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.194 0.390 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.299 0.317 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.173 0.332 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.225 0.230 0.196
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.973 0.005
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.197 0.388 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.209 0.366 0.226 1.977 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.237
39 11.169 0.337 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.235
43 11.193 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.388 0.215 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.228 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.975 1.979 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.232
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 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 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 21. Mean atomic displacement = 0.0043
* Maximum dynamic memory allocated = 364 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.46414777 0.42559529 0.37955706 2 1 O
0.49087490 0.91094805 0.37984214 2 2 O
0.97271749 0.18119602 0.38218348 2 3 O
0.98417865 0.65941441 0.38217655 2 4 O
0.66665954 0.17951485 0.38237949 2 5 O
0.65138248 0.65980474 0.38235774 2 6 O
0.81735683 0.39526834 0.38437119 2 7 O
0.81963234 0.92135585 0.38205080 2 8 O
0.17343112 0.42671338 0.37996070 2 9 O
0.14738491 0.91144633 0.38004672 2 10 O
0.31835533 0.16175032 0.38272930 2 11 O
0.31827721 0.65174617 0.37926647 2 12 O
0.62955338 0.34765162 0.36475920 3 13 Zn
0.66007820 0.82913572 0.37108732 3 14 Zn
1.00523262 0.35556401 0.36510960 3 15 Zn
0.97942163 0.82921238 0.37086602 3 16 Zn
0.31748381 0.30101264 0.36142223 3 17 Zn
0.31851085 0.83979465 0.36992734 3 18 Zn
0.48447338 0.07706245 0.37159426 3 19 Zn
0.50572486 0.61560404 0.35921233 3 20 Zn
0.15109338 0.07770173 0.37163559 3 21 Zn
0.13064484 0.61540670 0.35926555 3 22 Zn
0.81776155 0.05984106 0.36054879 3 23 Zn
0.81746777 0.58684446 0.36963554 3 24 Zn
0.64896015 0.33098694 0.32430794 2 25 O
0.65317151 0.83036427 0.32520388 2 26 O
0.98621781 0.33233721 0.32471079 2 27 O
0.98272040 0.83076113 0.32529396 2 28 O
0.31763069 0.32724408 0.32154965 2 29 O
0.31773955 0.82844109 0.32578780 2 30 O
0.48561972 0.08292768 0.32615947 2 31 O
0.48653559 0.58424016 0.31990496 2 32 O
0.15057232 0.08243254 0.32629656 2 33 O
0.14936061 0.58375787 0.31999916 2 34 O
0.81743077 0.08660870 0.32078645 2 35 O
0.81718282 0.57770583 0.32555591 2 36 O
0.81763453 0.41359036 0.30932142 3 37 Zn
0.81774189 0.91184644 0.30930862 3 38 Zn
0.15095709 0.41328201 0.30833266 3 39 Zn
0.15071428 0.91306151 0.31135472 3 40 Zn
0.48428060 0.41348752 0.30851442 3 41 Zn
0.48493720 0.91307067 0.31143426 3 42 Zn
0.64223234 0.16289789 0.30788482 3 43 Zn
0.66128180 0.67050765 0.30778672 3 44 Zn
0.31781112 0.15343905 0.30874052 3 45 Zn
0.31773844 0.67158450 0.30729870 3 46 Zn
0.99307120 0.16323481 0.30873492 3 47 Zn
0.97411150 0.67065588 0.30823754 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
0.31929568 0.50368850 0.38931238 1 133 Al
0.81979285 0.24328745 0.39380144 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 -4.8207 D
Electric field for dipole correction = -0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8463 -118089.8235 -118089.8235 0.0283 -4.1502
Dipole moment in unit cell = 0.0000 -0.0000 -4.6963 D
Electric field for dipole correction = -0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: 2 -118089.8480 -118089.8461 -118089.8461 0.0032 -4.1578
Dipole moment in unit cell = 0.0000 -0.0000 -4.7216 D
Electric field for dipole correction = -0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 3 -118089.8472 -118089.8424 -118089.8424 0.0049 -4.1562
Dipole moment in unit cell = 0.0000 -0.0000 -4.8123 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 4 -118089.8460 -118089.8450 -118089.8450 0.0008 -4.1485
Dipole moment in unit cell = 0.0000 -0.0000 -4.8077 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 5 -118089.8460 -118089.8451 -118089.8451 0.0007 -4.1492
Dipole moment in unit cell = 0.0000 -0.0000 -4.7881 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 6 -118089.8461 -118089.8458 -118089.8458 0.0004 -4.1525
Dipole moment in unit cell = 0.0000 -0.0000 -4.7940 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8458
siesta: Atomic forces (eV/Ang):
1 -0.036625 0.031734 0.014525
2 -0.044907 -0.005496 0.012305
3 0.015459 0.009115 -0.022007
4 0.003818 0.010488 0.034116
5 -0.006276 -0.020326 -0.008404
6 -0.007306 -0.000636 0.015871
7 -0.001808 -0.010994 -0.019132
8 -0.004279 0.016383 0.026909
9 -0.018657 -0.004292 0.003902
10 0.034786 -0.003657 0.019978
11 0.002147 0.024882 0.007333
12 -0.002973 0.004369 0.003792
13 0.030144 0.023198 -0.003797
14 0.018406 -0.017661 0.154038
15 0.008103 -0.028625 -0.007235
16 0.015297 -0.015049 0.122488
17 0.006948 0.004855 0.025710
18 -0.002233 -0.003341 0.000948
19 0.003932 0.042678 -0.008085
20 0.017433 -0.003383 -0.021642
21 -0.005217 0.016217 0.001837
22 -0.016704 0.010901 0.011864
23 -0.005244 -0.040035 -0.021158
24 -0.005442 0.006775 0.033857
25 0.001360 0.024421 0.011821
26 0.005527 -0.059205 0.008477
27 0.007139 0.024429 0.002665
28 -0.006766 -0.038419 0.012191
29 -0.014757 0.020922 0.018739
30 0.001662 0.016654 0.007465
31 -0.013382 -0.001846 0.012427
32 -0.029480 0.003209 0.036023
33 0.007410 0.009704 -0.001486
34 0.008170 0.020397 0.008450
35 -0.006802 -0.016205 0.027155
36 0.026013 -0.021120 0.021949
37 0.002609 -0.017932 -0.010720
38 -0.001040 -0.011414 0.013003
39 0.024533 -0.025255 0.012536
40 -0.018394 -0.014416 -0.014702
41 -0.015971 -0.022829 -0.015386
42 0.025440 -0.022695 -0.012884
43 -0.019257 0.014575 -0.013357
44 -0.028088 0.035656 -0.002000
45 -0.011942 0.011789 -0.001528
46 -0.000579 -0.002061 -0.044762
47 0.024960 0.024212 -0.021989
48 0.033264 -0.028614 -0.022137
49 -0.005663 -0.040034 0.595411
50 -0.005155 -0.038692 0.340421
51 -0.032071 -0.045862 0.064495
52 0.002470 0.023249 0.882464
53 0.035455 -0.052130 0.115766
54 0.007999 0.022623 0.884186
55 -0.061779 0.125791 0.499052
56 0.140741 -0.020007 0.368942
57 0.060688 0.124351 0.627768
58 -0.152619 -0.032286 0.410498
59 0.007519 -0.055586 0.715528
60 0.001467 -0.005429 0.046517
61 0.021850 -0.052057 0.013516
62 0.008218 0.057842 -0.182986
63 -0.049478 -0.130950 -0.118343
64 -0.005255 0.067112 -0.029587
65 0.033783 -0.115232 -0.090306
66 0.005151 0.081922 -0.017173
67 0.003774 -0.100857 -0.194302
68 -0.002523 0.110546 -0.136191
69 0.020091 -0.087428 -0.274653
70 0.072891 0.080551 -0.153667
71 -0.020054 -0.044275 -0.287860
72 -0.067707 0.099428 -0.163692
73 -0.003380 0.031352 0.050716
74 -0.003045 -0.022811 0.052429
75 0.014220 0.034606 0.016533
76 0.010761 -0.011376 0.063868
77 -0.006344 0.031628 0.004504
78 -0.002739 -0.015215 0.053451
79 0.000734 0.013572 0.103164
80 0.001504 -0.016195 0.023742
81 -0.007325 0.013428 0.100631
82 -0.007373 -0.011017 0.041729
83 0.009138 0.007903 0.113041
84 0.007595 -0.014749 0.052190
85 0.014490 0.012934 0.048202
86 0.001196 0.061235 0.049987
87 -0.004740 0.012153 0.061616
88 -0.004540 0.068588 0.055730
89 -0.011858 0.010240 0.046571
90 0.000364 0.059739 0.052090
91 0.001464 -0.008471 -0.149300
92 0.006581 -0.025195 -0.118893
93 0.002841 -0.006367 -0.159288
94 0.002459 -0.037600 -0.131603
95 -0.005225 -0.010611 -0.157290
96 -0.009572 -0.022160 -0.116905
97 0.000851 0.030055 0.167439
98 0.001311 0.012431 0.167928
99 -0.003038 0.029859 0.171601
100 -0.000490 0.015129 0.169702
101 0.002720 0.028829 0.172406
102 0.000825 0.014683 0.170635
103 0.001655 -0.021728 0.036245
104 0.001751 -0.016661 0.024298
105 -0.000360 -0.021387 0.035918
106 0.001086 -0.017248 0.017183
107 -0.000931 -0.020249 0.036170
108 -0.001632 -0.016833 0.019742
109 -0.001966 -0.174050 -0.171827
110 -0.000677 -0.160606 -0.176139
111 0.001457 -0.173315 -0.171584
112 0.000383 -0.160243 -0.175591
113 -0.000572 -0.170736 -0.175440
114 -0.000628 -0.161553 -0.175770
115 -0.000073 0.063769 -0.208856
116 0.000926 0.072759 -0.203263
117 -0.000355 0.063571 -0.208198
118 -0.002415 0.070961 -0.204517
119 0.000126 0.059949 -0.208718
120 -0.000380 0.072962 -0.201507
121 0.000361 0.068674 -0.341929
122 0.000117 0.064374 -0.339941
123 -0.000078 0.069113 -0.336316
124 0.000214 0.065874 -0.336227
125 -0.000391 0.068083 -0.349922
126 -0.000090 0.063033 -0.351366
127 0.000084 -0.029654 -0.204232
128 0.000011 -0.030302 -0.206820
129 0.000023 -0.030522 -0.209231
130 -0.000046 -0.030602 -0.208949
131 -0.000093 -0.028554 -0.195930
132 -0.000030 -0.028712 -0.195224
133 0.034075 -0.011492 0.032182
134 -0.023135 0.014546 -0.002205
----------------------------------------
Tot 0.038026 -0.255535 0.144428
----------------------------------------
Max 0.884186
Res 0.123599 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.154038 constrained
Stress-tensor-Voigt (kbar): -19.25 -17.55 -7.96 -0.01 -0.46 0.05
(Free)E + p*V (eV/cell) -118040.4805
Target enthalpy (eV/cell) -118089.8458
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 2.027 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110
0.141 0.113 0.060 0.119 0.152
134 2.087 0.515 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.795 -0.015 1.752 1.754 1.732 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.793 1.840 -0.030 1.655 1.927 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.732 1.734 1.725 -0.093 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.871 -0.038 1.700 1.827 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.752 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.773 1.872 -0.039 1.702 1.826 1.668 -0.087 -0.129 -0.072
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.651 1.845 1.716 -0.073 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.760 1.755 1.730 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.794 1.841 -0.030 1.656 1.925 1.680 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.757 1.746 1.736 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.789 1.710 1.769 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.786 1.861 -0.040 1.735 1.758 1.738 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.788 1.861 -0.040 1.735 1.758 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.765 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.788 1.727 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.738 1.724 1.770 -0.097 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.755 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.767 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.356 0.234 1.972 1.981 1.974 1.982 1.974 0.006
0.004 0.006 0.004 0.006 0.231 0.232 0.242
15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.353 0.235 1.972 1.980 1.974 1.981 1.974 0.005
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.190 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.197 0.392 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.304 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.193 0.389 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.299 0.316 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.172 0.331 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.225 0.230 0.196
24 11.215 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.197 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.210 0.367 0.226 1.978 1.980 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.238
39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.230 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.370 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.389 0.215 1.979 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.336 0.237 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 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 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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
* Maximum dynamic memory allocated = 365 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.46468644 0.42575309 0.37957605 2 1 O
0.49115527 0.91106952 0.37974326 2 2 O
0.97296415 0.18123386 0.38219371 2 3 O
0.98381251 0.65942281 0.38231327 2 4 O
0.66649663 0.17973670 0.38229732 2 5 O
0.65171933 0.65972551 0.38251597 2 6 O
0.81726695 0.39495066 0.38434328 2 7 O
0.81997303 0.92188859 0.38221913 2 8 O
0.17346906 0.42699308 0.38003769 2 9 O
0.14765387 0.91155613 0.38004858 2 10 O
0.31846929 0.16143814 0.38271057 2 11 O
0.31836080 0.65195935 0.37921082 2 12 O
0.62943664 0.34757591 0.36473545 3 13 Zn
0.66048829 0.82926034 0.37145389 3 14 Zn
1.00517388 0.35575750 0.36510970 3 15 Zn
0.97962381 0.82942608 0.37111910 3 16 Zn
0.31732080 0.30100756 0.36146083 3 17 Zn
0.31864805 0.83996659 0.36990410 3 18 Zn
0.48455046 0.07701413 0.37157549 3 19 Zn
0.50575301 0.61587590 0.35926927 3 20 Zn
0.15105107 0.07771491 0.37162326 3 21 Zn
0.13058465 0.61563850 0.35929536 3 22 Zn
0.81794469 0.05979413 0.36053406 3 23 Zn
0.81752140 0.58704118 0.36955022 3 24 Zn
0.64918611 0.33132038 0.32426193 2 25 O
0.65321086 0.83062617 0.32532489 2 26 O
0.98605477 0.33273943 0.32465146 2 27 O
0.98282328 0.83155156 0.32543813 2 28 O
0.31759912 0.32760874 0.32161698 2 29 O
0.31776824 0.82861025 0.32577186 2 30 O
0.48571051 0.08332015 0.32616812 2 31 O
0.48682258 0.58458976 0.31994789 2 32 O
0.15051210 0.08282220 0.32633271 2 33 O
0.14883969 0.58429866 0.32003757 2 34 O
0.81755072 0.08699682 0.32081137 2 35 O
0.81743153 0.57833019 0.32551044 2 36 O
0.81767838 0.41403367 0.30929727 3 37 Zn
0.81758194 0.91196571 0.30929818 3 38 Zn
0.15097833 0.41367155 0.30835249 3 39 Zn
0.15076495 0.91326157 0.31138732 3 40 Zn
0.48416757 0.41366643 0.30857364 3 41 Zn
0.48505439 0.91316488 0.31147566 3 42 Zn
0.64241172 0.16307385 0.30796165 3 43 Zn
0.66144838 0.67057412 0.30782252 3 44 Zn
0.31780505 0.15345190 0.30881103 3 45 Zn
0.31761489 0.67157705 0.30732584 3 46 Zn
0.99291158 0.16332375 0.30875970 3 47 Zn
0.97390847 0.67131355 0.30811339 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
0.31881470 0.50414031 0.38924808 1 133 Al
0.82018963 0.24281560 0.39373266 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 -4.8211 D
Electric field for dipole correction = -0.000000 0.000000 0.001333 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8453 -118089.8085 -118089.8085 0.0242 -4.1548
Dipole moment in unit cell = 0.0000 -0.0000 -4.6801 D
Electric field for dipole correction = -0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 2 -118089.8481 -118089.8439 -118089.8439 0.0047 -4.1611
Dipole moment in unit cell = 0.0000 -0.0000 -4.7163 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 3 -118089.8464 -118089.8365 -118089.8365 0.0057 -4.1593
Dipole moment in unit cell = 0.0000 -0.0000 -4.8165 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 4 -118089.8446 -118089.8425 -118089.8425 0.0011 -4.1519
Dipole moment in unit cell = 0.0000 -0.0000 -4.8139 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 5 -118089.8446 -118089.8426 -118089.8426 0.0010 -4.1522
Dipole moment in unit cell = 0.0000 -0.0000 -4.7802 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 6 -118089.8446 -118089.8440 -118089.8440 0.0006 -4.1574
Dipole moment in unit cell = 0.0000 -0.0000 -4.7922 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: 7 -118089.8446 -118089.8442 -118089.8442 0.0002 -4.1556
Dipole moment in unit cell = 0.0000 -0.0000 -4.7922 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8442
siesta: Atomic forces (eV/Ang):
1 -0.251934 0.130056 0.054879
2 -0.076139 -0.026806 0.037845
3 0.089689 -0.029070 -0.050380
4 0.090124 0.008967 -0.014979
5 0.029709 -0.052605 0.013229
6 -0.062723 0.001574 -0.037841
7 0.025284 -0.013812 -0.019435
8 -0.008064 0.011254 0.033738
9 -0.109441 -0.062172 -0.039868
10 0.048819 -0.007540 0.038873
11 -0.011516 0.070450 0.002644
12 -0.018882 0.056724 -0.000861
13 0.072322 0.033630 -0.013169
14 0.006436 -0.065192 0.110480
15 0.017835 -0.036559 -0.025526
16 0.011487 -0.071496 0.171932
17 0.044774 0.000174 0.050244
18 -0.003582 -0.009473 -0.005600
19 0.017691 0.079734 -0.015047
20 0.088486 -0.025730 -0.007422
21 -0.002565 0.029834 0.001532
22 -0.097477 0.027706 0.034845
23 -0.033494 -0.052415 -0.049134
24 -0.022945 -0.019667 0.059530
25 -0.011979 0.027157 0.022065
26 0.014156 -0.080938 -0.000057
27 0.033883 0.022486 0.037939
28 -0.026978 -0.098181 -0.011718
29 -0.029637 0.000312 0.003089
30 0.001004 0.010004 0.012045
31 -0.021283 -0.024234 0.016187
32 -0.060290 -0.006095 0.027646
33 0.010336 -0.001602 -0.003800
34 0.034402 0.010906 -0.013685
35 -0.019932 -0.058002 0.034190
36 0.028073 -0.065087 0.035974
37 -0.003377 -0.029269 0.006156
38 0.012632 -0.023251 0.037599
39 0.014116 -0.064685 0.015593
40 -0.027706 -0.021545 -0.027472
41 0.012572 -0.027942 -0.033773
42 0.026154 -0.029428 -0.020349
43 -0.028897 0.020573 -0.046532
44 -0.068331 0.082481 -0.009004
45 -0.010933 0.046197 -0.051416
46 0.019756 0.006104 -0.056730
47 0.047110 0.041403 -0.044915
48 0.073584 -0.056089 0.016941
49 -0.002726 -0.030114 0.584095
50 -0.002545 -0.041699 0.344877
51 -0.031159 -0.037459 0.076811
52 -0.000730 0.021044 0.889144
53 0.031892 -0.047595 0.140447
54 0.009592 0.021387 0.890871
55 -0.059598 0.122588 0.516846
56 0.145904 -0.017358 0.379943
57 0.060712 0.122921 0.632625
58 -0.151399 -0.024646 0.385047
59 0.005041 -0.055368 0.734619
60 -0.003213 -0.008280 0.062384
61 0.018183 -0.044003 0.013523
62 -0.002140 0.052220 -0.188364
63 -0.046972 -0.127064 -0.111394
64 -0.003673 0.064361 -0.027320
65 0.035542 -0.111266 -0.087696
66 0.013641 0.077247 -0.022945
67 0.007527 -0.103771 -0.191207
68 0.000512 0.113049 -0.132964
69 0.019662 -0.091002 -0.271375
70 0.076415 0.090871 -0.161048
71 -0.023483 -0.049019 -0.281305
72 -0.073900 0.098494 -0.163739
73 -0.002545 0.029681 0.049542
74 -0.001130 -0.021365 0.054513
75 0.013918 0.033882 0.013893
76 0.010496 -0.010403 0.063282
77 -0.006910 0.030731 0.003190
78 -0.004519 -0.013801 0.056382
79 -0.000218 0.014521 0.101869
80 0.000725 -0.017118 0.023889
81 -0.007052 0.014498 0.100764
82 -0.007716 -0.012660 0.044830
83 0.009785 0.009120 0.111277
84 0.008771 -0.015158 0.052347
85 0.014506 0.012446 0.048812
86 0.000935 0.061112 0.047278
87 -0.004143 0.011881 0.062772
88 -0.003288 0.068974 0.055433
89 -0.012469 0.010154 0.048263
90 -0.000615 0.060012 0.052198
91 0.002002 -0.010057 -0.149595
92 0.007597 -0.023873 -0.119101
93 0.002103 -0.007737 -0.159367
94 0.001422 -0.036313 -0.132216
95 -0.005040 -0.011272 -0.156562
96 -0.009553 -0.020831 -0.116415
97 0.000682 0.030097 0.166861
98 0.001024 0.012368 0.168230
99 -0.003040 0.029941 0.171343
100 -0.000415 0.015236 0.170459
101 0.002887 0.028871 0.171828
102 0.001031 0.014678 0.170880
103 0.001849 -0.021374 0.036300
104 0.001982 -0.017049 0.024424
105 -0.000400 -0.021128 0.035610
106 0.001075 -0.017666 0.016983
107 -0.001070 -0.019859 0.036319
108 -0.001834 -0.017239 0.019907
109 -0.001967 -0.173869 -0.171553
110 -0.000644 -0.160853 -0.176228
111 0.001603 -0.173028 -0.171415
112 0.000557 -0.160373 -0.175938
113 -0.000718 -0.170472 -0.175282
114 -0.000837 -0.161704 -0.176053
115 -0.000105 0.063541 -0.208913
116 0.000908 0.072997 -0.203511
117 -0.000505 0.063334 -0.208083
118 -0.002549 0.071124 -0.204511
119 0.000305 0.059697 -0.208624
120 -0.000223 0.073141 -0.201529
121 0.000358 0.068798 -0.341611
122 0.000097 0.064382 -0.339481
123 -0.000028 0.069235 -0.335942
124 0.000256 0.065882 -0.335735
125 -0.000426 0.068227 -0.349556
126 -0.000130 0.063022 -0.350860
127 0.000085 -0.029715 -0.204753
128 0.000009 -0.030396 -0.207320
129 0.000027 -0.030572 -0.209749
130 -0.000039 -0.030686 -0.209447
131 -0.000097 -0.028601 -0.196447
132 -0.000035 -0.028794 -0.195722
133 0.282705 -0.130951 0.048761
134 -0.151366 0.090534 0.017233
----------------------------------------
Tot 0.023484 -0.588429 0.142514
----------------------------------------
Max 0.890871
Res 0.127975 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.282705 constrained
Stress-tensor-Voigt (kbar): -19.30 -17.49 -7.84 -0.04 -0.39 0.07
(Free)E + p*V (eV/cell) -118040.6276
Target enthalpy (eV/cell) -118089.8442
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 2.029 0.465 0.037 0.189 0.248 0.206 0.116 0.070 0.111
0.142 0.113 0.060 0.119 0.152
134 2.086 0.514 0.035 0.213 0.246 0.202 0.116 0.072 0.114
0.146 0.104 0.069 0.113 0.142
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.794 -0.014 1.750 1.755 1.727 -0.094 -0.084 -0.096
0.006 0.004 0.003 0.005 0.006
2 6.795 1.839 -0.030 1.656 1.929 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.749 1.815 -0.018 1.732 1.734 1.726 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.871 -0.038 1.699 1.826 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.752 1.818 -0.020 1.736 1.738 1.725 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.773 1.873 -0.039 1.701 1.824 1.669 -0.087 -0.129 -0.072
0.007 0.007 0.007 0.007 0.005
7 6.754 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.086 -0.090
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.652 1.845 1.717 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.773 1.796 -0.016 1.759 1.755 1.732 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.784 1.825 -0.027 1.759 1.747 1.736 -0.111 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.789 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.784 1.861 -0.039 1.734 1.757 1.736 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.736 1.756 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.799 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.734 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.732 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.789 1.727 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.039 1.739 1.724 1.770 -0.097 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.770 1.755 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.824 1.855 -0.043 1.767 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.043 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.357 0.234 1.972 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.241
15 11.144 0.319 0.258 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.204 0.354 0.235 1.972 1.981 1.974 1.982 1.974 0.006
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.177 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.189 0.366 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.195 0.390 0.212 1.974 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.173 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.193 0.387 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.172 0.330 0.295 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.225 0.230 0.195
24 11.216 0.379 0.232 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.386 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.212 0.368 0.225 1.978 1.979 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.231 0.431 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.191 0.376 0.215 1.977 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.370 0.226 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.337 0.236 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
47 11.195 0.383 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.231 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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
* Maximum dynamic memory allocated = 366 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.46432163 0.42564622 0.37956319 2 1 O
0.49096539 0.91098726 0.37981023 2 2 O
0.97279710 0.18120823 0.38218678 2 3 O
0.98406048 0.65941712 0.38222068 2 4 O
0.66660696 0.17958645 0.38235297 2 5 O
0.65149120 0.65977917 0.38240881 2 6 O
0.81732783 0.39516580 0.38436218 2 7 O
0.81974230 0.92152779 0.38210513 2 8 O
0.17344337 0.42680365 0.37998555 2 9 O
0.14747172 0.91148177 0.38004732 2 10 O
0.31839211 0.16164956 0.38272325 2 11 O
0.31830419 0.65181498 0.37924851 2 12 O
0.62951570 0.34762719 0.36475153 3 13 Zn
0.66021056 0.82917595 0.37120563 3 14 Zn
1.00521366 0.35562646 0.36510963 3 15 Zn
0.97948688 0.82928135 0.37094771 3 16 Zn
0.31743120 0.30101100 0.36143469 3 17 Zn
0.31855513 0.83985014 0.36991984 3 18 Zn
0.48449826 0.07704686 0.37158820 3 19 Zn
0.50573395 0.61569178 0.35923070 3 20 Zn
0.15107973 0.07770598 0.37163161 3 21 Zn
0.13062541 0.61548152 0.35927517 3 22 Zn
0.81782066 0.05982591 0.36054404 3 23 Zn
0.81748508 0.58690795 0.36960800 3 24 Zn
0.64903308 0.33109456 0.32429309 2 25 O
0.65318421 0.83044880 0.32524293 2 26 O
0.98616519 0.33246703 0.32469164 2 27 O
0.98275361 0.83101624 0.32534049 2 28 O
0.31762050 0.32736177 0.32157138 2 29 O
0.31774881 0.82849568 0.32578266 2 30 O
0.48564902 0.08305435 0.32616226 2 31 O
0.48662822 0.58435299 0.31991882 2 32 O
0.15055288 0.08255831 0.32630823 2 33 O
0.14919248 0.58393241 0.32001156 2 34 O
0.81746949 0.08673397 0.32079449 2 35 O
0.81726309 0.57790735 0.32554124 2 36 O
0.81764868 0.41373344 0.30931362 3 37 Zn
0.81769026 0.91188494 0.30930525 3 38 Zn
0.15096394 0.41340773 0.30833906 3 39 Zn
0.15073063 0.91312608 0.31136524 3 40 Zn
0.48424412 0.41354526 0.30853353 3 41 Zn
0.48497502 0.91310107 0.31144762 3 42 Zn
0.64229024 0.16295468 0.30790962 3 43 Zn
0.66133557 0.67052910 0.30779828 3 44 Zn
0.31780916 0.15344320 0.30876328 3 45 Zn
0.31769856 0.67158209 0.30730746 3 46 Zn
0.99301968 0.16326352 0.30874292 3 47 Zn
0.97404597 0.67086814 0.30819747 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
0.31914045 0.50383433 0.38929163 1 133 Al
0.81992091 0.24313515 0.39377924 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 -4.7612 D
Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8474 -118089.8702 -118089.8702 0.0220 -4.1549
Dipole moment in unit cell = 0.0000 -0.0000 -4.9144 D
Electric field for dipole correction = -0.000000 0.000000 0.001358 Ry/Bohr/e
siesta: 2 -118089.8473 -118089.8452 -118089.8452 0.0034 -4.1436
Dipole moment in unit cell = 0.0000 -0.0000 -4.8803 D
Electric field for dipole correction = -0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 3 -118089.8468 -118089.8502 -118089.8502 0.0043 -4.1461
Dipole moment in unit cell = 0.0000 -0.0000 -4.7756 D
Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e
siesta: 4 -118089.8469 -118089.8472 -118089.8472 0.0007 -4.1557
Dipole moment in unit cell = 0.0000 -0.0000 -4.7756 D
Electric field for dipole correction = -0.000000 0.000000 0.001320 Ry/Bohr/e
siesta: 5 -118089.8470 -118089.8472 -118089.8472 0.0006 -4.1555
Dipole moment in unit cell = 0.0000 -0.0000 -4.7987 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 6 -118089.8466 -118089.8464 -118089.8464 0.0005 -4.1517
Dipole moment in unit cell = 0.0000 -0.0000 -4.7912 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8465
siesta: Atomic forces (eV/Ang):
1 -0.108188 0.063910 0.027851
2 -0.056776 -0.011985 0.023511
3 0.038312 -0.003712 -0.031892
4 0.033265 0.010185 0.018238
5 0.006699 -0.032598 -0.001236
6 -0.026541 0.000092 -0.002202
7 0.006571 -0.013110 -0.019692
8 -0.005872 0.013484 0.030659
9 -0.051181 -0.024960 -0.009982
10 0.039569 -0.004569 0.026822
11 -0.002780 0.039496 0.006108
12 -0.008972 0.022695 0.004140
13 0.042318 0.027934 -0.006887
14 0.015565 -0.033190 0.160064
15 0.014775 -0.029966 -0.015288
16 0.014149 -0.031183 0.145300
17 0.018794 0.006283 0.033978
18 -0.007183 -0.008024 -0.003983
19 0.008502 0.055158 -0.011667
20 0.045299 -0.010299 -0.017087
21 -0.003831 0.020578 0.001506
22 -0.044616 0.017991 0.020644
23 -0.016251 -0.042438 -0.030024
24 -0.011850 -0.003002 0.042784
25 -0.002222 0.024809 0.016186
26 0.008582 -0.067126 0.007804
27 0.014865 0.022528 0.014938
28 -0.012837 -0.060235 0.005244
29 -0.020116 0.012617 0.013292
30 0.001343 0.015530 0.009663
31 -0.016198 -0.010105 0.014841
32 -0.040021 0.000162 0.033573
33 0.008550 0.005065 -0.001447
34 0.017068 0.018021 0.000740
35 -0.011241 -0.030214 0.029683
36 0.026768 -0.035483 0.026437
37 0.007321 -0.025270 -0.006242
38 0.003529 -0.013387 0.022013
39 0.022753 -0.034267 0.015591
40 -0.020778 -0.017627 -0.019219
41 -0.006035 -0.019632 -0.016173
42 0.027631 -0.023034 -0.016902
43 -0.023771 0.016359 -0.025226
44 -0.041372 0.050219 -0.003748
45 -0.013561 0.024326 -0.013148
46 0.006153 0.001028 -0.048599
47 0.032459 0.032939 -0.026670
48 0.036046 -0.038001 -0.000807
49 -0.004605 -0.036808 0.591885
50 -0.004395 -0.039498 0.341526
51 -0.032262 -0.042845 0.068509
52 0.001613 0.022638 0.884863
53 0.034684 -0.050674 0.124014
54 0.008375 0.022263 0.886484
55 -0.060596 0.125214 0.505461
56 0.142388 -0.019478 0.372770
57 0.060339 0.124404 0.629705
58 -0.152047 -0.029675 0.401556
59 0.006618 -0.055665 0.722087
60 -0.000212 -0.006553 0.051626
61 0.020707 -0.049707 0.013331
62 0.004904 0.056067 -0.184548
63 -0.048645 -0.129694 -0.116191
64 -0.004878 0.066246 -0.028941
65 0.034289 -0.113941 -0.089635
66 0.007953 0.080439 -0.019027
67 0.005045 -0.101724 -0.193436
68 -0.001486 0.111355 -0.135114
69 0.020019 -0.088661 -0.273560
70 0.073942 0.083774 -0.156175
71 -0.021278 -0.045789 -0.285766
72 -0.069677 0.099194 -0.163866
73 -0.003120 0.030920 0.050415
74 -0.002425 -0.022476 0.053285
75 0.014010 0.034360 0.015792
76 0.010791 -0.010992 0.063907
77 -0.006420 0.031306 0.004170
78 -0.003436 -0.014768 0.054645
79 0.000411 0.013736 0.102907
80 0.001292 -0.016486 0.024091
81 -0.007250 0.013831 0.100958
82 -0.007388 -0.011525 0.042759
83 0.009398 0.008277 0.112727
84 0.007870 -0.014869 0.052351
85 0.014487 0.012732 0.048385
86 0.001066 0.061223 0.049082
87 -0.004532 0.012019 0.062015
88 -0.004131 0.068737 0.055641
89 -0.012062 0.010169 0.047141
90 0.000086 0.059842 0.052160
91 0.001622 -0.009024 -0.149506
92 0.006945 -0.024724 -0.119015
93 0.002604 -0.006843 -0.159469
94 0.002100 -0.037132 -0.131818
95 -0.005150 -0.010839 -0.157131
96 -0.009578 -0.021676 -0.116807
97 0.000801 0.030113 0.167296
98 0.001242 0.012456 0.168121
99 -0.003054 0.029933 0.171525
100 -0.000434 0.015185 0.170068
101 0.002784 0.028897 0.172237
102 0.000852 0.014716 0.170816
103 0.001702 -0.021636 0.036259
104 0.001834 -0.016887 0.024426
105 -0.000377 -0.021326 0.035847
106 0.001080 -0.017490 0.017202
107 -0.000964 -0.020131 0.036257
108 -0.001697 -0.017050 0.019886
109 -0.001965 -0.173922 -0.171867
110 -0.000665 -0.160657 -0.176296
111 0.001503 -0.173150 -0.171648
112 0.000443 -0.160257 -0.175823
113 -0.000622 -0.170572 -0.175494
114 -0.000699 -0.161575 -0.175970
115 -0.000088 0.063651 -0.208960
116 0.000919 0.072825 -0.203435
117 -0.000403 0.063450 -0.208253
118 -0.002463 0.070993 -0.204605
119 0.000188 0.059825 -0.208801
120 -0.000322 0.073001 -0.201596
121 0.000367 0.068859 -0.341019
122 0.000113 0.064513 -0.338987
123 -0.000065 0.069286 -0.335399
124 0.000226 0.066012 -0.335267
125 -0.000399 0.068283 -0.349009
126 -0.000108 0.063169 -0.350398
127 0.000084 -0.029805 -0.205379
128 0.000010 -0.030470 -0.207955
129 0.000025 -0.030667 -0.210374
130 -0.000042 -0.030765 -0.210083
131 -0.000095 -0.028697 -0.197073
132 -0.000033 -0.028874 -0.196358
133 0.117945 -0.052869 0.034969
134 -0.065601 0.039032 0.002656
----------------------------------------
Tot 0.024695 -0.357929 0.197248
----------------------------------------
Max 0.886484
Res 0.124561 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.160064 constrained
Stress-tensor-Voigt (kbar): -19.27 -17.53 -7.94 -0.02 -0.43 0.06
(Free)E + p*V (eV/cell) -118040.5029
Target enthalpy (eV/cell) -118089.8465
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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.111
0.142 0.113 0.060 0.119 0.152
134 2.086 0.515 0.035 0.213 0.246 0.203 0.115 0.072 0.114
0.146 0.104 0.069 0.112 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.795 -0.015 1.752 1.754 1.730 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.794 1.840 -0.030 1.655 1.927 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.732 1.734 1.725 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.871 -0.038 1.700 1.827 1.667 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.752 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.773 1.872 -0.039 1.701 1.825 1.668 -0.087 -0.129 -0.072
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.023 1.756 1.746 1.706 -0.107 -0.085 -0.090
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.652 1.845 1.717 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.760 1.755 1.730 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.795 1.840 -0.030 1.656 1.926 1.680 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.758 1.747 1.736 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.789 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.785 1.861 -0.040 1.734 1.758 1.737 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.786 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.787 1.861 -0.040 1.735 1.757 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.767 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.788 1.727 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.783 1.858 -0.038 1.739 1.724 1.770 -0.097 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.755 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.356 0.234 1.972 1.981 1.974 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.242
15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.204 0.354 0.235 1.972 1.980 1.974 1.981 1.974 0.006
0.004 0.007 0.004 0.006 0.231 0.233 0.243
17 11.177 0.308 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.189 0.367 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.234 0.254
19 11.196 0.391 0.211 1.974 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.230 0.211
20 11.173 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.300 0.316 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.232
23 11.172 0.331 0.295 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.007 0.004 0.225 0.230 0.196
24 11.215 0.379 0.232 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.202 0.236 0.256
37 11.196 0.387 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.211 0.367 0.226 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.238
39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.231 0.430 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.233 0.434 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.192 0.376 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.216 0.370 0.226 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.389 0.214 1.979 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.336 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.004 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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 22. Mean atomic displacement = 0.0065
* Maximum dynamic memory allocated = 367 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.46431823 0.42601591 0.37960326 2 1 O
0.49096164 0.91104619 0.37974649 2 2 O
0.97316968 0.18122667 0.38216805 2 3 O
0.98389128 0.65946182 0.38235244 2 4 O
0.66649717 0.17965459 0.38228214 2 5 O
0.65166417 0.65971224 0.38254125 2 6 O
0.81727950 0.39484773 0.38432155 2 7 O
0.82000655 0.92202983 0.38227441 2 8 O
0.17325762 0.42694907 0.38004234 2 9 O
0.14786859 0.91155814 0.38007196 2 10 O
0.31847703 0.16153018 0.38271261 2 11 O
0.31833694 0.65207968 0.37920483 2 12 O
0.62959681 0.34766593 0.36472545 3 13 Zn
0.66062502 0.82915934 0.37165449 3 14 Zn
1.00522671 0.35568022 0.36509657 3 15 Zn
0.97971880 0.82934778 0.37128751 3 16 Zn
0.31737284 0.30102986 0.36149668 3 17 Zn
0.31864102 0.83996653 0.36989668 3 18 Zn
0.48459990 0.07720926 0.37156223 3 19 Zn
0.50595076 0.61588461 0.35926436 3 20 Zn
0.15102749 0.07779308 0.37162243 3 21 Zn
0.13038431 0.61574468 0.35931824 3 22 Zn
0.81790694 0.05962955 0.36050572 3 23 Zn
0.81748015 0.58706390 0.36957235 3 24 Zn
0.64921547 0.33146916 0.32426795 2 25 O
0.65325416 0.83042358 0.32535239 2 26 O
0.98609007 0.33289161 0.32465411 2 27 O
0.98278628 0.83146518 0.32546741 2 28 O
0.31750803 0.32771791 0.32163997 2 29 O
0.31777889 0.82869658 0.32577743 2 30 O
0.48565712 0.08335030 0.32618237 2 31 O
0.48670144 0.58465041 0.31998414 2 32 O
0.15053816 0.08290781 0.32633768 2 33 O
0.14882290 0.58445802 0.32004481 2 34 O
0.81752345 0.08695206 0.32084117 2 35 O
0.81758824 0.57830657 0.32552536 2 36 O
0.81771709 0.41401662 0.30928776 3 37 Zn
0.81756950 0.91193682 0.30931532 3 38 Zn
0.15107888 0.41361208 0.30836931 3 39 Zn
0.15068516 0.91323093 0.31137640 3 40 Zn
0.48412245 0.41362475 0.30856990 3 41 Zn
0.48519219 0.91309611 0.31146823 3 42 Zn
0.64234130 0.16316441 0.30795316 3 43 Zn
0.66130080 0.67077075 0.30782545 3 44 Zn
0.31774625 0.15354382 0.30881184 3 45 Zn
0.31761987 0.67157956 0.30728871 3 46 Zn
0.99302240 0.16346051 0.30874103 3 47 Zn
0.97402711 0.67128636 0.30809137 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
0.31923437 0.50402293 0.38926711 1 133 Al
0.81997841 0.24287850 0.39372313 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 -4.7907 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8523 -118089.8050 -118089.8050 0.0086 -4.1498
Dipole moment in unit cell = 0.0000 -0.0000 -4.7588 D
Electric field for dipole correction = -0.000000 0.000000 0.001315 Ry/Bohr/e
siesta: 2 -118089.8536 -118089.8510 -118089.8510 0.0037 -4.1561
Dipole moment in unit cell = 0.0000 -0.0000 -4.7714 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 3 -118089.8521 -118089.8350 -118089.8350 0.0028 -4.1537
Dipole moment in unit cell = 0.0000 -0.0000 -4.8119 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 4 -118089.8516 -118089.8477 -118089.8477 0.0008 -4.1506
Dipole moment in unit cell = 0.0000 -0.0000 -4.8106 D
Electric field for dipole correction = -0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 5 -118089.8516 -118089.8479 -118089.8479 0.0008 -4.1507
Dipole moment in unit cell = 0.0000 -0.0000 -4.7828 D
Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: 6 -118089.8517 -118089.8510 -118089.8510 0.0003 -4.1536
Dipole moment in unit cell = 0.0000 -0.0000 -4.7910 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8512
siesta: Atomic forces (eV/Ang):
1 -0.048355 0.023253 0.001740
2 -0.034847 0.006355 0.035845
3 0.007487 0.002807 -0.023846
4 0.045219 -0.006885 0.004825
5 0.012414 -0.042799 0.011514
6 -0.046819 -0.017818 -0.015868
7 0.013247 0.020465 -0.017211
8 0.000103 0.002774 0.041855
9 -0.015205 -0.010790 -0.014719
10 0.020529 0.014394 0.040129
11 -0.007623 0.050604 0.014853
12 -0.012271 -0.004158 0.010988
13 0.012261 0.039808 -0.006076
14 -0.040865 -0.030085 0.056892
15 0.009614 -0.030741 -0.020350
16 0.017668 -0.038196 0.160957
17 0.023739 0.015170 0.018003
18 0.000972 -0.028898 -0.012736
19 0.010973 0.032224 -0.006946
20 0.042566 -0.012929 -0.003530
21 -0.000168 0.009601 0.003810
22 -0.032743 -0.009217 0.009228
23 -0.022831 -0.027698 -0.034501
24 0.002434 -0.017787 0.044165
25 -0.018363 0.015505 0.018032
26 0.013278 -0.043904 0.010168
27 0.027351 0.008382 0.023748
28 -0.025552 -0.088479 -0.010592
29 -0.008245 -0.015193 0.006830
30 0.001736 0.000954 -0.007695
31 -0.013790 -0.020823 0.003822
32 -0.050354 -0.023644 0.000241
33 0.003594 -0.007084 -0.009750
34 0.041992 -0.009506 -0.013290
35 -0.014944 -0.036566 0.000198
36 0.003074 -0.058908 0.031275
37 -0.004986 -0.013140 0.012498
38 0.018838 -0.031828 0.037832
39 -0.006880 -0.031230 0.012918
40 -0.014155 -0.024850 -0.007261
41 0.013892 -0.008928 -0.030732
42 0.012720 -0.021969 -0.001353
43 -0.021340 0.004096 -0.033871
44 -0.031795 0.025596 -0.008493
45 0.004674 0.029019 -0.050523
46 0.013260 0.020515 -0.015715
47 0.030118 0.023233 -0.027154
48 0.053044 -0.045629 0.031723
49 -0.003736 -0.032496 0.580054
50 -0.003421 -0.039830 0.348150
51 -0.030341 -0.038440 0.082032
52 -0.001037 0.022119 0.885146
53 0.031950 -0.048172 0.141982
54 0.011041 0.021826 0.888759
55 -0.059419 0.124396 0.518038
56 0.143841 -0.019033 0.378773
57 0.059783 0.124099 0.630783
58 -0.150316 -0.025051 0.372993
59 0.005508 -0.053354 0.734890
60 -0.001689 -0.008635 0.047353
61 0.018341 -0.047569 0.013767
62 -0.002301 0.053466 -0.186277
63 -0.048263 -0.128691 -0.111428
64 -0.001568 0.064907 -0.028650
65 0.036579 -0.113265 -0.088117
66 0.011536 0.075568 -0.022648
67 0.005444 -0.103137 -0.192511
68 0.000133 0.114992 -0.132652
69 0.020842 -0.088248 -0.271700
70 0.075056 0.090870 -0.159712
71 -0.022436 -0.047354 -0.283009
72 -0.072113 0.098777 -0.163867
73 -0.002614 0.030409 0.050038
74 -0.001303 -0.021690 0.054114
75 0.014046 0.034224 0.014466
76 0.010228 -0.010679 0.063546
77 -0.006982 0.031094 0.003567
78 -0.004107 -0.013803 0.056132
79 0.000134 0.014376 0.101785
80 0.000852 -0.017206 0.024064
81 -0.007171 0.014108 0.100798
82 -0.007551 -0.012458 0.043944
83 0.009610 0.008889 0.111865
84 0.008508 -0.015015 0.051549
85 0.014529 0.012551 0.048325
86 0.000872 0.061283 0.047484
87 -0.004221 0.012060 0.062521
88 -0.003468 0.068918 0.055055
89 -0.012412 0.010111 0.047700
90 -0.000378 0.060238 0.052302
91 0.002018 -0.009878 -0.149468
92 0.007272 -0.024205 -0.119003
93 0.002282 -0.007405 -0.159386
94 0.001475 -0.036829 -0.131961
95 -0.005228 -0.011184 -0.156831
96 -0.009279 -0.021199 -0.116407
97 0.000709 0.030048 0.166963
98 0.001069 0.012355 0.168201
99 -0.003043 0.029927 0.171417
100 -0.000409 0.015164 0.170278
101 0.002865 0.028848 0.171981
102 0.000987 0.014594 0.170768
103 0.001816 -0.021426 0.036331
104 0.001948 -0.016903 0.024309
105 -0.000375 -0.021168 0.035649
106 0.001019 -0.017535 0.016967
107 -0.001054 -0.019889 0.036320
108 -0.001769 -0.017113 0.019883
109 -0.001978 -0.173987 -0.171596
110 -0.000618 -0.160853 -0.176209
111 0.001590 -0.173149 -0.171435
112 0.000507 -0.160388 -0.175882
113 -0.000696 -0.170621 -0.175314
114 -0.000815 -0.161696 -0.175984
115 -0.000099 0.063618 -0.208892
116 0.000885 0.073006 -0.203441
117 -0.000487 0.063422 -0.208099
118 -0.002521 0.071145 -0.204455
119 0.000282 0.059779 -0.208609
120 -0.000235 0.073169 -0.201526
121 0.000370 0.068689 -0.342210
122 0.000087 0.064297 -0.340104
123 -0.000027 0.069129 -0.336550
124 0.000252 0.065786 -0.336363
125 -0.000426 0.068112 -0.350167
126 -0.000122 0.062944 -0.351487
127 0.000085 -0.029617 -0.204007
128 0.000008 -0.030290 -0.206580
129 0.000027 -0.030474 -0.209004
130 -0.000040 -0.030582 -0.208708
131 -0.000097 -0.028504 -0.195701
132 -0.000034 -0.028690 -0.194981
133 0.047336 -0.021470 0.036801
134 -0.050792 0.027261 0.003377
----------------------------------------
Tot 0.011394 -0.613534 0.082161
----------------------------------------
Max 0.888759
Res 0.124244 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.160957 constrained
Stress-tensor-Voigt (kbar): -19.29 -17.46 -7.86 -0.02 -0.39 0.08
(Free)E + p*V (eV/cell) -118040.6541
Target enthalpy (eV/cell) -118089.8512
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 2.029 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.111
0.142 0.113 0.060 0.119 0.152
134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.795 -0.015 1.751 1.754 1.731 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.795 1.839 -0.030 1.656 1.929 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.093 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.771 1.871 -0.039 1.699 1.827 1.668 -0.087 -0.129 -0.071
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.736 1.738 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.825 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.007 0.007 0.005
7 6.755 1.824 -0.024 1.757 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.866 -0.038 1.653 1.846 1.717 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.796 -0.016 1.759 1.755 1.729 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.862 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.757 1.747 1.736 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.783 1.861 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.785 1.861 -0.040 1.735 1.756 1.739 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.789 1.726 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.723 1.770 -0.097 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.231 0.231 0.241
15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.204 0.355 0.235 1.972 1.981 1.974 1.982 1.974 0.006
0.004 0.007 0.004 0.006 0.231 0.232 0.242
17 11.177 0.308 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.188 0.365 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.196 0.390 0.211 1.974 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.192 0.387 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.171 0.330 0.296 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.225 0.230 0.195
24 11.216 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.386 0.207 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.213 0.369 0.225 1.978 1.979 1.975 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.236
41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.435 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.192 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.337 0.236 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.231 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.46431280 0.42660740 0.37966738 2 1 O
0.49095564 0.91114047 0.37964450 2 2 O
0.97376581 0.18125617 0.38213807 2 3 O
0.98362057 0.65953334 0.38256325 2 4 O
0.66632152 0.17976360 0.38216881 2 5 O
0.65194091 0.65960514 0.38275317 2 6 O
0.81720217 0.39433882 0.38425655 2 7 O
0.82042935 0.92283310 0.38254525 2 8 O
0.17296041 0.42718173 0.38013320 2 9 O
0.14850357 0.91168034 0.38011138 2 10 O
0.31861290 0.16133917 0.38269558 2 11 O
0.31838936 0.65250320 0.37913493 2 12 O
0.62972657 0.34772793 0.36468371 3 13 Zn
0.66128816 0.82913278 0.37237267 3 14 Zn
1.00524758 0.35576624 0.36507567 3 15 Zn
0.98008985 0.82945406 0.37183120 3 16 Zn
0.31727946 0.30106004 0.36159586 3 17 Zn
0.31877846 0.84015275 0.36985962 3 18 Zn
0.48476253 0.07746911 0.37152068 3 19 Zn
0.50629766 0.61619314 0.35931821 3 20 Zn
0.15094390 0.07793242 0.37160776 3 21 Zn
0.12999854 0.61616573 0.35938714 3 22 Zn
0.81804498 0.05931537 0.36044441 3 23 Zn
0.81747227 0.58731342 0.36951531 3 24 Zn
0.64950729 0.33206852 0.32422773 2 25 O
0.65336608 0.83038323 0.32552751 2 26 O
0.98596988 0.33357094 0.32459406 2 27 O
0.98283855 0.83218347 0.32567047 2 28 O
0.31732806 0.32828773 0.32174972 2 29 O
0.31782702 0.82901802 0.32576908 2 30 O
0.48567009 0.08382382 0.32621455 2 31 O
0.48681861 0.58512627 0.32008865 2 32 O
0.15051462 0.08346702 0.32638480 2 33 O
0.14823156 0.58529900 0.32009801 2 34 O
0.81760980 0.08730100 0.32091586 2 35 O
0.81810848 0.57894534 0.32549997 2 36 O
0.81782653 0.41446971 0.30924637 3 37 Zn
0.81737628 0.91201984 0.30933143 3 38 Zn
0.15126278 0.41393903 0.30841770 3 39 Zn
0.15061242 0.91339868 0.31139425 3 40 Zn
0.48392779 0.41375194 0.30862810 3 41 Zn
0.48553965 0.91308817 0.31150122 3 42 Zn
0.64242299 0.16349999 0.30802282 3 43 Zn
0.66124517 0.67115739 0.30786893 3 44 Zn
0.31764560 0.15370482 0.30888953 3 45 Zn
0.31749397 0.67157551 0.30725872 3 46 Zn
0.99302675 0.16377571 0.30873800 3 47 Zn
0.97399693 0.67195551 0.30792162 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
0.31938466 0.50432469 0.38922787 1 133 Al
0.82007040 0.24246785 0.39363334 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 -4.7638 D
Electric field for dipole correction = -0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8451 -118089.7688 -118089.7688 0.0126 -4.1498
Dipole moment in unit cell = 0.0000 -0.0000 -4.8333 D
Electric field for dipole correction = -0.000000 0.000000 0.001336 Ry/Bohr/e
siesta: 2 -118089.8471 -118089.8406 -118089.8406 0.0057 -4.1450
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 -118089.8439 -118089.8163 -118089.8163 0.0043 -4.1469
Dipole moment in unit cell = 0.0000 -0.0000 -4.7964 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 4 -118089.8433 -118089.8371 -118089.8371 0.0013 -4.1512
Dipole moment in unit cell = 0.0000 -0.0000 -4.7962 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 5 -118089.8432 -118089.8375 -118089.8375 0.0013 -4.1512
Dipole moment in unit cell = 0.0000 -0.0000 -4.7850 D
Electric field for dipole correction = -0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 6 -118089.8431 -118089.8422 -118089.8422 0.0004 -4.1514
Dipole moment in unit cell = 0.0000 -0.0000 -4.7914 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8424
siesta: Atomic forces (eV/Ang):
1 0.048794 -0.041672 -0.041869
2 0.005740 0.032124 0.054619
3 -0.045885 0.013206 -0.012191
4 0.064841 -0.032191 -0.018177
5 0.023880 -0.060071 0.030754
6 -0.080581 -0.043589 -0.037823
7 0.016474 0.073672 -0.013547
8 0.008867 -0.013981 0.055108
9 0.042472 0.013110 -0.021181
10 -0.014454 0.045773 0.061157
11 -0.017840 0.069074 0.028915
12 -0.018943 -0.055620 0.025798
13 -0.034695 0.059632 -0.001007
14 -0.118392 0.006388 -0.190536
15 0.010723 -0.043135 -0.029505
16 0.033228 -0.047436 -0.016515
17 0.031654 0.030978 -0.013531
18 0.008740 -0.062025 -0.027900
19 0.008541 -0.013350 -0.004697
20 0.028771 -0.023247 0.015647
21 0.010200 -0.016308 0.008371
22 -0.007996 -0.047052 -0.002838
23 -0.031578 -0.008937 -0.040329
24 0.019312 -0.051792 0.047436
25 -0.046132 0.003305 0.025032
26 0.021687 -0.005546 0.009216
27 0.050036 -0.015897 0.042717
28 -0.047323 -0.124592 -0.047847
29 0.009694 -0.059354 -0.000271
30 0.002241 -0.020784 -0.034105
31 -0.009335 -0.038864 -0.012610
32 -0.068136 -0.062358 -0.052401
33 -0.004613 -0.026885 -0.020922
34 0.076334 -0.055862 -0.034049
35 -0.021914 -0.048500 -0.049177
36 -0.034633 -0.094604 0.039696
37 -0.015149 0.017039 0.031711
38 0.043976 -0.056240 0.063464
39 -0.048577 0.017225 0.009474
40 -0.015363 -0.028574 0.008202
41 0.048467 0.023358 -0.053389
42 -0.004178 -0.013157 0.015696
43 -0.019338 -0.017480 -0.047718
44 -0.013663 -0.022168 -0.007137
45 0.022102 0.019808 -0.088607
46 0.024319 0.051477 0.037941
47 0.026528 0.021251 -0.029367
48 0.052784 -0.061924 0.082887
49 -0.002080 -0.025432 0.560982
50 -0.001980 -0.040479 0.358553
51 -0.027908 -0.030772 0.103741
52 -0.005132 0.021107 0.885808
53 0.027936 -0.043992 0.170652
54 0.015278 0.020956 0.892570
55 -0.056876 0.123867 0.538607
56 0.146057 -0.018603 0.388968
57 0.058459 0.124369 0.632772
58 -0.147096 -0.017886 0.324442
59 0.003463 -0.049709 0.755334
60 -0.004341 -0.012314 0.040365
61 0.014644 -0.044399 0.014134
62 -0.013778 0.049332 -0.189085
63 -0.047702 -0.127054 -0.103929
64 0.003568 0.062782 -0.028463
65 0.040168 -0.112172 -0.085852
66 0.017320 0.067804 -0.028503
67 0.006163 -0.105377 -0.191363
68 0.002810 0.120909 -0.128724
69 0.022100 -0.087701 -0.268689
70 0.076818 0.102462 -0.166166
71 -0.024331 -0.049867 -0.278667
72 -0.076035 0.098302 -0.164324
73 -0.001776 0.029712 0.049578
74 0.000531 -0.020649 0.055751
75 0.013909 0.033953 0.012475
76 0.009618 -0.010147 0.063342
77 -0.007702 0.030708 0.002768
78 -0.005383 -0.012270 0.058836
79 -0.000309 0.015201 0.100231
80 0.000185 -0.018326 0.024468
81 -0.007075 0.014665 0.100963
82 -0.007733 -0.013942 0.045942
83 0.009981 0.009789 0.110856
84 0.009405 -0.015245 0.050442
85 0.014602 0.012197 0.048324
86 0.000511 0.061420 0.044999
87 -0.003709 0.012055 0.063491
88 -0.002398 0.069245 0.054266
89 -0.012997 0.009950 0.048759
90 -0.001051 0.060897 0.052723
91 0.002628 -0.011292 -0.149571
92 0.007848 -0.023301 -0.119101
93 0.001776 -0.008360 -0.159514
94 0.000429 -0.036260 -0.132232
95 -0.005345 -0.011769 -0.156454
96 -0.008814 -0.020364 -0.115880
97 0.000570 0.030054 0.166485
98 0.000815 0.012304 0.168456
99 -0.003046 0.029996 0.171292
100 -0.000322 0.015169 0.170803
101 0.002998 0.028914 0.171604
102 0.001154 0.014470 0.170836
103 0.001948 -0.021191 0.036418
104 0.002156 -0.017085 0.024300
105 -0.000372 -0.020973 0.035396
106 0.000953 -0.017775 0.016714
107 -0.001166 -0.019572 0.036465
108 -0.001904 -0.017362 0.020014
109 -0.001990 -0.173927 -0.171353
110 -0.000540 -0.161055 -0.176265
111 0.001722 -0.172981 -0.171280
112 0.000620 -0.160494 -0.176156
113 -0.000810 -0.170528 -0.175193
114 -0.001005 -0.161788 -0.176172
115 -0.000119 0.063474 -0.208926
116 0.000827 0.073240 -0.203583
117 -0.000618 0.063281 -0.208005
118 -0.002615 0.071313 -0.204353
119 0.000436 0.059606 -0.208481
120 -0.000086 0.073373 -0.201544
121 0.000366 0.068735 -0.342156
122 0.000052 0.064249 -0.339958
123 -0.000027 0.069207 -0.336464
124 0.000290 0.065747 -0.336193
125 -0.000457 0.068193 -0.350081
126 -0.000147 0.062900 -0.351308
127 0.000087 -0.029631 -0.204142
128 0.000005 -0.030327 -0.206702
129 0.000029 -0.030480 -0.209136
130 -0.000034 -0.030613 -0.208830
131 -0.000101 -0.028506 -0.195834
132 -0.000037 -0.028718 -0.195103
133 -0.063309 0.027347 0.038247
134 -0.030044 0.004710 0.002479
----------------------------------------
Tot -0.037379 -0.958500 -0.394487
----------------------------------------
Max 0.892570
Res 0.126047 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.190536 constrained
Stress-tensor-Voigt (kbar): -19.31 -17.33 -7.78 -0.01 -0.32 0.10
(Free)E + p*V (eV/cell) -118040.8485
Target enthalpy (eV/cell) -118089.8424
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 2.031 0.465 0.037 0.189 0.249 0.206 0.117 0.070 0.111
0.142 0.113 0.059 0.120 0.153
134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.795 -0.015 1.751 1.754 1.733 -0.095 -0.083 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.796 1.838 -0.030 1.657 1.931 1.678 -0.078 -0.150 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.746 1.814 -0.018 1.732 1.735 1.722 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.872 -0.039 1.698 1.827 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.021 1.737 1.739 1.725 -0.096 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.873 -0.039 1.700 1.825 1.672 -0.086 -0.129 -0.073
0.007 0.007 0.007 0.007 0.005
7 6.757 1.825 -0.024 1.759 1.746 1.706 -0.108 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.783 1.865 -0.038 1.654 1.847 1.717 -0.075 -0.134 -0.086
0.005 0.006 0.006 0.007 0.007
9 6.769 1.795 -0.015 1.757 1.755 1.727 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.797 1.839 -0.030 1.658 1.928 1.680 -0.078 -0.149 -0.078
0.006 0.006 0.003 0.006 0.006
11 6.778 1.862 -0.036 1.690 1.859 1.664 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.756 1.748 1.736 -0.109 -0.085 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.712 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.780 1.862 -0.039 1.730 1.756 1.734 -0.095 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.767 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.781 1.861 -0.039 1.735 1.753 1.736 -0.096 -0.106 -0.094
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.763 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.760 1.734 1.736 -0.102 -0.103 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.768 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.786 1.861 -0.040 1.760 1.735 1.736 -0.101 -0.104 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.818 1.861 -0.045 1.768 1.731 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.790 1.725 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.722 1.771 -0.097 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.824 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.779 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.768 1.757 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.769 1.756 1.768 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 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 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.203 0.362 0.233 1.971 1.982 1.972 1.983 1.973 0.006
0.003 0.006 0.004 0.007 0.230 0.230 0.240
15 11.143 0.319 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.203 0.357 0.234 1.971 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.242
17 11.178 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.186 0.362 0.228 1.970 1.985 1.974 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.194 0.389 0.212 1.974 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.212
20 11.171 0.304 0.311 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.199 0.231 0.229
21 11.191 0.385 0.211 1.975 1.982 1.975 1.983 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.302 0.314 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.169 0.329 0.297 1.982 1.962 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.216 0.380 0.232 1.971 1.983 1.976 1.977 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.237 0.256
37 11.194 0.384 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.216 0.371 0.225 1.978 1.979 1.975 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.239
39 11.171 0.340 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.233 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.232 0.226 0.236
41 11.171 0.342 0.230 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.235 0.438 0.185 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.008 0.005 0.006 0.233 0.226 0.236
43 11.192 0.377 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.240 0.236 0.232
45 11.219 0.391 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.176 0.339 0.235 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.217 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.334 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
71 11.172 0.339 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.231 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.46431747 0.42609870 0.37961224 2 1 O
0.49096080 0.91105938 0.37973221 2 2 O
0.97325312 0.18123080 0.38216385 2 3 O
0.98385339 0.65947183 0.38238195 2 4 O
0.66647259 0.17966984 0.38226628 2 5 O
0.65170290 0.65969725 0.38257092 2 6 O
0.81726868 0.39477650 0.38431246 2 7 O
0.82006573 0.92214227 0.38231232 2 8 O
0.17321602 0.42698163 0.38005505 2 9 O
0.14795746 0.91157525 0.38007748 2 10 O
0.31849605 0.16150344 0.38271023 2 11 O
0.31834428 0.65213896 0.37919504 2 12 O
0.62961497 0.34767461 0.36471961 3 13 Zn
0.66071784 0.82915562 0.37175502 3 14 Zn
1.00522963 0.35569226 0.36509365 3 15 Zn
0.97977073 0.82936265 0.37136361 3 16 Zn
0.31735977 0.30103409 0.36151056 3 17 Zn
0.31866026 0.83999259 0.36989149 3 18 Zn
0.48462267 0.07724563 0.37155642 3 19 Zn
0.50599932 0.61592780 0.35927190 3 20 Zn
0.15101579 0.07781258 0.37162038 3 21 Zn
0.13033031 0.61580361 0.35932788 3 22 Zn
0.81792626 0.05958557 0.36049714 3 23 Zn
0.81747905 0.58709882 0.36956437 3 24 Zn
0.64925631 0.33155305 0.32426232 2 25 O
0.65326983 0.83041793 0.32537690 2 26 O
0.98607324 0.33298670 0.32464570 2 27 O
0.98279360 0.83156572 0.32549583 2 28 O
0.31748284 0.32779767 0.32165533 2 29 O
0.31778563 0.82874157 0.32577627 2 30 O
0.48565894 0.08341658 0.32618688 2 31 O
0.48671784 0.58471701 0.31999876 2 32 O
0.15053487 0.08298608 0.32634428 2 33 O
0.14874013 0.58457574 0.32005225 2 34 O
0.81753554 0.08700090 0.32085162 2 35 O
0.81766106 0.57839598 0.32552181 2 36 O
0.81773241 0.41408004 0.30928196 3 37 Zn
0.81754245 0.91194844 0.30931757 3 38 Zn
0.15110462 0.41365784 0.30837608 3 39 Zn
0.15067498 0.91325441 0.31137889 3 40 Zn
0.48409521 0.41364255 0.30857805 3 41 Zn
0.48524082 0.91309500 0.31147285 3 42 Zn
0.64235273 0.16321139 0.30796291 3 43 Zn
0.66129301 0.67082487 0.30783154 3 44 Zn
0.31773216 0.15356636 0.30882271 3 45 Zn
0.31760225 0.67157899 0.30728451 3 46 Zn
0.99302301 0.16350463 0.30874060 3 47 Zn
0.97402289 0.67138002 0.30806761 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
0.31925541 0.50406517 0.38926162 1 133 Al
0.81999128 0.24282102 0.39371056 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 -4.7722 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8532 -118089.9148 -118089.9148 0.0189 -4.1577
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: 2 -118089.8546 -118089.8490 -118089.8490 0.0056 -4.1343
Dipole moment in unit cell = 0.0000 -0.0000 -4.8662 D
Electric field for dipole correction = -0.000000 0.000000 0.001345 Ry/Bohr/e
siesta: 3 -118089.8520 -118089.8738 -118089.8738 0.0069 -4.1434
Dipole moment in unit cell = 0.0000 -0.0000 -4.7618 D
Electric field for dipole correction = -0.000000 0.000000 0.001316 Ry/Bohr/e
siesta: 4 -118089.8522 -118089.8571 -118089.8571 0.0017 -4.1543
Dipole moment in unit cell = 0.0000 -0.0000 -4.7536 D
Electric field for dipole correction = -0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 5 -118089.8522 -118089.8563 -118089.8563 0.0014 -4.1553
Dipole moment in unit cell = 0.0000 -0.0000 -4.8037 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 6 -118089.8518 -118089.8521 -118089.8521 0.0004 -4.1495
Dipole moment in unit cell = 0.0000 -0.0000 -4.7946 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8519
siesta: Atomic forces (eV/Ang):
1 -0.034385 0.013143 -0.004222
2 -0.029792 0.011668 0.041408
3 -0.002519 0.003814 -0.023383
4 0.049152 -0.010961 0.001214
5 0.015549 -0.046182 0.014111
6 -0.053481 -0.022497 -0.019682
7 0.014183 0.026730 -0.017719
8 0.001827 -0.001410 0.046938
9 -0.006018 -0.007298 -0.017197
10 0.016059 0.019740 0.044112
11 -0.009481 0.052177 0.016643
12 -0.012846 -0.010181 0.014589
13 0.004982 0.043917 -0.006638
14 -0.053239 -0.023478 0.011095
15 0.010430 -0.029668 -0.021357
16 0.015793 -0.038633 0.131933
17 0.023680 0.019348 0.015585
18 0.002127 -0.033983 -0.017052
19 0.007951 0.024526 -0.008752
20 0.041333 -0.015774 -0.002109
21 0.001627 0.006152 0.004250
22 -0.030023 -0.015092 0.005603
23 -0.023708 -0.022619 -0.033790
24 0.003697 -0.021447 0.044995
25 -0.021892 0.013072 0.020694
26 0.013884 -0.037509 0.013773
27 0.029862 0.003318 0.027714
28 -0.028126 -0.096293 -0.014339
29 -0.005387 -0.023790 0.007181
30 0.001547 -0.002371 -0.010044
31 -0.013086 -0.024302 0.003451
32 -0.052708 -0.030619 -0.007327
33 0.002393 -0.010566 -0.009310
34 0.048534 -0.017440 -0.016394
35 -0.016396 -0.038074 -0.007075
36 -0.002791 -0.065623 0.032420
37 -0.005897 -0.012874 0.015698
38 0.022687 -0.034469 0.042420
39 -0.016230 -0.021029 0.010156
40 -0.013764 -0.023616 -0.005174
41 0.017883 -0.002493 -0.030948
42 0.010294 -0.020156 0.001302
43 -0.020648 0.003229 -0.038393
44 -0.028818 0.021046 -0.008518
45 0.008037 0.031534 -0.052516
46 0.014883 0.026723 -0.007272
47 0.029216 0.021629 -0.027963
48 0.049665 -0.046381 0.042909
49 -0.003071 -0.031405 0.576637
50 -0.003211 -0.039943 0.349426
51 -0.030542 -0.036868 0.085401
52 -0.001596 0.021802 0.884975
53 0.031548 -0.047432 0.146203
54 0.011582 0.021556 0.889081
55 -0.058326 0.125171 0.520971
56 0.143883 -0.019317 0.380409
57 0.059250 0.125088 0.630611
58 -0.149267 -0.023957 0.364460
59 0.004848 -0.052707 0.738000
60 -0.002357 -0.009691 0.045708
61 0.017891 -0.047597 0.013701
62 -0.004000 0.053121 -0.186234
63 -0.048126 -0.128710 -0.110208
64 -0.000942 0.064812 -0.028821
65 0.036968 -0.113405 -0.087778
66 0.012482 0.074659 -0.023403
67 0.005672 -0.103416 -0.192659
68 0.000646 0.115948 -0.131876
69 0.021073 -0.088386 -0.271163
70 0.075214 0.092478 -0.160696
71 -0.022880 -0.047674 -0.282185
72 -0.072695 0.098912 -0.164165
73 -0.002481 0.030628 0.049954
74 -0.000953 -0.021968 0.054418
75 0.013781 0.034227 0.014156
76 0.010392 -0.010707 0.063521
77 -0.006891 0.031138 0.003417
78 -0.004602 -0.013700 0.056540
79 0.000015 0.014274 0.101547
80 0.000713 -0.017184 0.024192
81 -0.007253 0.014253 0.101097
82 -0.007425 -0.012591 0.044025
83 0.009808 0.008890 0.111957
84 0.008529 -0.015024 0.051211
85 0.014566 0.012415 0.048456
86 0.000769 0.061413 0.047289
87 -0.004132 0.011990 0.062886
88 -0.003307 0.069064 0.055215
89 -0.012540 0.009985 0.048056
90 -0.000426 0.060442 0.052691
91 0.002108 -0.010075 -0.149467
92 0.007392 -0.024080 -0.118939
93 0.002221 -0.007527 -0.159515
94 0.001278 -0.036760 -0.131828
95 -0.005261 -0.011255 -0.156709
96 -0.009206 -0.021100 -0.116224
97 0.000695 0.030121 0.166991
98 0.001051 0.012364 0.168311
99 -0.003068 0.029994 0.171450
100 -0.000351 0.015157 0.170462
101 0.002913 0.028949 0.171999
102 0.000950 0.014565 0.170883
103 0.001830 -0.021467 0.036397
104 0.001992 -0.016985 0.024424
105 -0.000373 -0.021194 0.035714
106 0.001011 -0.017647 0.017043
107 -0.001065 -0.019920 0.036415
108 -0.001796 -0.017228 0.019998
109 -0.001980 -0.173844 -0.171655
110 -0.000610 -0.160759 -0.176279
111 0.001604 -0.172987 -0.171504
112 0.000534 -0.160281 -0.175973
113 -0.000706 -0.170466 -0.175372
114 -0.000849 -0.161588 -0.176059
115 -0.000101 0.063491 -0.208970
116 0.000876 0.072961 -0.203507
117 -0.000510 0.063294 -0.208176
118 -0.002536 0.071081 -0.204488
119 0.000309 0.059645 -0.208696
120 -0.000209 0.073114 -0.201564
121 0.000369 0.068915 -0.340897
122 0.000098 0.064494 -0.338801
123 -0.000030 0.069349 -0.335244
124 0.000243 0.065990 -0.335066
125 -0.000429 0.068347 -0.348850
126 -0.000127 0.063139 -0.350175
127 0.000086 -0.029827 -0.205576
128 0.000007 -0.030512 -0.208141
129 0.000027 -0.030680 -0.210568
130 -0.000037 -0.030801 -0.210271
131 -0.000099 -0.028707 -0.197269
132 -0.000036 -0.028909 -0.196543
133 0.030953 -0.013916 0.034808
134 -0.046500 0.020025 0.002349
----------------------------------------
Tot -0.008686 -0.658006 0.014953
----------------------------------------
Max 0.889081
Res 0.124189 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.131933 constrained
Stress-tensor-Voigt (kbar): -19.30 -17.44 -7.85 -0.02 -0.37 0.08
(Free)E + p*V (eV/cell) -118040.6766
Target enthalpy (eV/cell) -118089.8519
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 2.029 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.111
0.142 0.113 0.060 0.119 0.153
134 2.086 0.515 0.035 0.213 0.246 0.202 0.116 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.795 -0.015 1.751 1.754 1.731 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.795 1.839 -0.030 1.656 1.929 1.678 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.871 -0.039 1.699 1.827 1.668 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.021 1.736 1.738 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.825 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.007 0.007 0.005
7 6.756 1.824 -0.024 1.758 1.746 1.706 -0.107 -0.085 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.782 1.866 -0.038 1.653 1.846 1.717 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.795 -0.015 1.758 1.755 1.729 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.927 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.862 -0.036 1.691 1.858 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.757 1.747 1.736 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.861 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.807 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.784 1.861 -0.039 1.735 1.755 1.738 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.747 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.786 1.861 -0.040 1.759 1.736 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.818 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.819 1.862 -0.046 1.789 1.726 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.723 1.771 -0.097 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.824 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.835 1.854 -0.043 1.780 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.778 1.757 1.771 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.824 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.763 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 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.203 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.231 0.231 0.241
15 11.143 0.318 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.203 0.355 0.235 1.972 1.981 1.974 1.982 1.974 0.006
0.004 0.007 0.004 0.006 0.231 0.232 0.242
17 11.177 0.309 0.302 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.207
18 11.188 0.364 0.228 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.195 0.390 0.211 1.974 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.232 0.230
21 11.192 0.386 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.176 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.170 0.330 0.296 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.216 0.380 0.232 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.195 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.213 0.369 0.225 1.978 1.979 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.232 0.432 0.188 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.236
41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.192 0.377 0.215 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.224 0.228 0.235
44 11.217 0.371 0.226 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.175 0.338 0.236 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.384 0.211 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.227 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.237 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 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 0.231 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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
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 0.372 0.212 1.978 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 0.201 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 23. Mean atomic displacement = 0.0080
* Maximum dynamic memory allocated = 369 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.46384687 0.42641903 0.37961850 2 1 O
0.49055271 0.91122354 0.37981781 2 2 O
0.97338512 0.18128409 0.38209108 2 3 O
0.98444839 0.65936229 0.38244412 2 4 O
0.66663568 0.17915465 0.38227352 2 5 O
0.65105054 0.65940157 0.38257584 2 6 O
0.81744059 0.39495029 0.38424551 2 7 O
0.82020863 0.92234977 0.38251718 2 8 O
0.17305098 0.42696034 0.38003304 2 9 O
0.14835374 0.91184256 0.38020998 2 10 O
0.31840462 0.16206658 0.38275131 2 11 O
0.31818366 0.65213686 0.37921572 2 12 O
0.62971914 0.34821076 0.36468968 3 13 Zn
0.66017660 0.82887083 0.37198599 3 14 Zn
1.00537775 0.35536576 0.36502899 3 15 Zn
0.98008972 0.82893589 0.37187873 3 16 Zn
0.31765675 0.30127109 0.36158117 3 17 Zn
0.31872763 0.83964307 0.36983418 3 18 Zn
0.48477651 0.07760790 0.37152071 3 19 Zn
0.50665999 0.61582753 0.35928111 3 20 Zn
0.15101465 0.07792415 0.37162799 3 21 Zn
0.12981309 0.61574280 0.35936254 3 22 Zn
0.81764135 0.05923067 0.36038696 3 23 Zn
0.81752729 0.58691507 0.36967238 3 24 Zn
0.64903910 0.33187475 0.32430809 2 25 O
0.65349046 0.82996352 0.32546370 2 26 O
0.98644708 0.33321547 0.32470528 2 27 O
0.98242448 0.83062852 0.32551300 2 28 O
0.31735913 0.32767561 0.32170574 2 29 O
0.31782016 0.82880326 0.32574627 2 30 O
0.48548403 0.08326161 0.32620536 2 31 O
0.48603149 0.58448806 0.32000775 2 32 O
0.15056095 0.08301730 0.32633178 2 33 O
0.14923721 0.58460437 0.32002194 2 34 O
0.81733597 0.08664846 0.32085298 2 35 O
0.81776816 0.57779894 0.32560402 2 36 O
0.81768250 0.41405437 0.30931365 3 37 Zn
0.81779803 0.91156438 0.30943891 3 38 Zn
0.15093453 0.41350063 0.30841756 3 39 Zn
0.15046692 0.91302222 0.31136962 3 40 Zn
0.48428485 0.41364859 0.30850904 3 41 Zn
0.48547822 0.91285465 0.31148564 3 42 Zn
0.64209384 0.16334318 0.30787660 3 43 Zn
0.66088436 0.67118140 0.30782021 3 44 Zn
0.31781372 0.15398384 0.30869974 3 45 Zn
0.31777016 0.67189358 0.30725612 3 46 Zn
0.99342278 0.16384813 0.30866274 3 47 Zn
0.97469200 0.67101879 0.30813843 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
0.31971961 0.50398497 0.38934654 1 133 Al
0.81938260 0.24294301 0.39369198 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 -4.6637 D
Electric field for dipole correction = -0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8558 -118089.7819 -118089.7819 0.0300 -4.1593
Dipole moment in unit cell = 0.0000 -0.0000 -5.2540 D
Electric field for dipole correction = -0.000000 0.000000 0.001452 Ry/Bohr/e
siesta: 2 -118089.8579 -118089.8452 -118089.8452 0.0085 -4.0950
Dipole moment in unit cell = 0.0000 -0.0000 -5.0023 D
Electric field for dipole correction = -0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 3 -118089.8524 -118089.8212 -118089.8212 0.0122 -4.1224
Dipole moment in unit cell = 0.0000 -0.0000 -4.8069 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 4 -118089.8526 -118089.8438 -118089.8438 0.0032 -4.1471
Dipole moment in unit cell = 0.0000 -0.0000 -4.7699 D
Electric field for dipole correction = -0.000000 0.000000 0.001318 Ry/Bohr/e
siesta: 5 -118089.8528 -118089.8458 -118089.8458 0.0024 -4.1516
Dipole moment in unit cell = 0.0000 -0.0000 -4.8039 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 6 -118089.8522 -118089.8509 -118089.8509 0.0007 -4.1464
Dipole moment in unit cell = 0.0000 -0.0000 -4.8027 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 7 -118089.8523 -118089.8511 -118089.8511 0.0006 -4.1465
Dipole moment in unit cell = 0.0000 -0.0000 -4.7987 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 8 -118089.8522 -118089.8515 -118089.8515 0.0003 -4.1464
Dipole moment in unit cell = 0.0000 -0.0000 -4.7988 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8520
siesta: Atomic forces (eV/Ang):
1 0.194565 -0.094464 -0.043929
2 -0.007671 0.032463 0.022807
3 -0.134809 0.061280 0.023668
4 -0.118093 -0.055551 0.083562
5 -0.046502 0.017473 -0.017434
6 0.129522 -0.014277 0.082777
7 -0.031749 0.006568 0.000564
8 -0.056925 -0.034286 -0.028212
9 0.091795 0.060369 0.020355
10 0.010396 -0.016943 0.012234
11 0.019678 -0.045295 0.031987
12 0.008398 -0.043117 0.011005
13 -0.034418 -0.042728 0.026837
14 0.066727 0.118049 -0.058844
15 0.016629 -0.012441 0.052982
16 0.026543 0.120105 -0.027971
17 -0.029035 0.010466 -0.070416
18 -0.026656 -0.012768 0.017176
19 -0.055847 -0.036334 0.012304
20 -0.186434 -0.045865 -0.121512
21 0.017521 0.008953 0.001712
22 0.165063 -0.070145 -0.100120
23 0.027231 -0.026980 0.020262
24 0.008722 0.017309 0.014178
25 0.001726 -0.040161 -0.015634
26 -0.020668 0.018678 0.031868
27 -0.046859 -0.031364 -0.048731
28 0.044296 -0.008733 0.029181
29 0.034170 0.008308 -0.022974
30 -0.001028 0.015717 0.002154
31 0.008511 -0.007152 -0.030622
32 0.026753 -0.004613 0.016367
33 0.010387 -0.023986 -0.033650
34 0.032906 -0.036369 0.040125
35 0.015655 0.032385 -0.083436
36 -0.037777 0.028604 0.021074
37 0.014645 -0.021446 -0.006357
38 0.003489 0.020213 -0.038300
39 0.055007 0.031345 -0.000805
40 -0.038221 0.004018 0.027465
41 -0.058407 -0.011098 -0.006628
42 -0.000314 0.024254 0.006028
43 0.008257 -0.034268 0.015460
44 0.050302 -0.121512 0.014609
45 -0.013158 -0.072970 0.029782
46 -0.013849 -0.037310 0.005232
47 -0.035668 -0.040002 0.022498
48 -0.074438 -0.038212 0.018498
49 -0.006604 -0.041422 0.588091
50 -0.007604 -0.039267 0.378296
51 -0.029387 -0.046265 0.096335
52 -0.000168 0.024675 0.881477
53 0.034106 -0.053307 0.120073
54 0.014575 0.021317 0.892766
55 -0.062032 0.133127 0.505208
56 0.137687 -0.022944 0.383891
57 0.058971 0.131134 0.618985
58 -0.149444 -0.031979 0.371139
59 0.008324 -0.046297 0.709403
60 0.003571 -0.005924 0.026288
61 0.019907 -0.065090 0.017764
62 0.005990 0.058609 -0.179266
63 -0.048540 -0.138830 -0.116656
64 -0.004427 0.069235 -0.031443
65 0.035130 -0.123733 -0.090960
66 0.006637 0.076026 -0.017361
67 -0.002553 -0.094499 -0.195897
68 -0.001762 0.114911 -0.132497
69 0.023190 -0.078356 -0.274578
70 0.067369 0.087205 -0.151769
71 -0.017067 -0.040635 -0.290481
72 -0.062562 0.105310 -0.164255
73 -0.003081 0.033544 0.051573
74 -0.003061 -0.023055 0.052794
75 0.013771 0.035892 0.018127
76 0.010753 -0.012130 0.064528
77 -0.006242 0.033041 0.006666
78 -0.002698 -0.014900 0.052864
79 0.001482 0.012793 0.103277
80 0.001514 -0.015942 0.023297
81 -0.007666 0.012439 0.100846
82 -0.006669 -0.011206 0.039435
83 0.008735 0.007568 0.114115
84 0.007047 -0.015030 0.049233
85 0.014125 0.013242 0.046815
86 0.001373 0.062007 0.049843
87 -0.004605 0.012644 0.060514
88 -0.004896 0.068846 0.055669
89 -0.011644 0.010136 0.045701
90 0.000542 0.060884 0.052350
91 0.001459 -0.007930 -0.148907
92 0.006078 -0.026618 -0.118588
93 0.003120 -0.006012 -0.159481
94 0.002289 -0.039019 -0.130392
95 -0.005502 -0.010334 -0.157847
96 -0.008910 -0.023495 -0.116479
97 0.000828 0.030032 0.167822
98 0.001377 0.012349 0.167911
99 -0.002965 0.029829 0.171883
100 -0.000459 0.014947 0.169492
101 0.002665 0.028915 0.172762
102 0.000757 0.014398 0.170482
103 0.001598 -0.021903 0.036455
104 0.001775 -0.016370 0.024112
105 -0.000315 -0.021565 0.036098
106 0.000988 -0.016997 0.017113
107 -0.000902 -0.020441 0.036269
108 -0.001558 -0.016560 0.019775
109 -0.001956 -0.174229 -0.172061
110 -0.000623 -0.160372 -0.176169
111 0.001428 -0.173455 -0.171849
112 0.000315 -0.160049 -0.175539
113 -0.000550 -0.170970 -0.175611
114 -0.000614 -0.161278 -0.175762
115 -0.000052 0.063819 -0.208918
116 0.000847 0.072685 -0.203157
117 -0.000352 0.063624 -0.208317
118 -0.002360 0.070915 -0.204390
119 0.000096 0.060028 -0.208811
120 -0.000353 0.072903 -0.201509
121 0.000353 0.068735 -0.341376
122 0.000097 0.064468 -0.339472
123 -0.000080 0.069176 -0.335754
124 0.000199 0.065955 -0.335778
125 -0.000377 0.068135 -0.349369
126 -0.000068 0.063119 -0.350897
127 0.000082 -0.029742 -0.204802
128 0.000011 -0.030372 -0.207396
129 0.000024 -0.030607 -0.209799
130 -0.000047 -0.030672 -0.209528
131 -0.000092 -0.028640 -0.196502
132 -0.000029 -0.028781 -0.195795
133 -0.241788 0.092555 0.004986
134 0.164409 -0.036533 -0.039543
----------------------------------------
Tot -0.026705 -0.596417 -0.343270
----------------------------------------
Max 0.892766
Res 0.127529 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.241788 constrained
Stress-tensor-Voigt (kbar): -19.08 -17.41 -7.90 0.03 -0.45 0.05
(Free)E + p*V (eV/cell) -118040.8857
Target enthalpy (eV/cell) -118089.8520
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 2.027 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.110
0.141 0.113 0.060 0.119 0.152
134 2.088 0.517 0.035 0.213 0.246 0.203 0.115 0.071 0.115
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.772 1.797 -0.016 1.754 1.754 1.737 -0.096 -0.084 -0.100
0.006 0.004 0.003 0.005 0.007
2 6.794 1.839 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.744 1.814 -0.017 1.731 1.735 1.720 -0.093 -0.080 -0.093
0.006 0.004 0.003 0.006 0.008
4 6.775 1.871 -0.039 1.699 1.828 1.671 -0.087 -0.129 -0.072
0.007 0.008 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.735 1.737 1.728 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.776 1.872 -0.039 1.702 1.827 1.671 -0.087 -0.129 -0.072
0.007 0.008 0.007 0.007 0.005
7 6.756 1.824 -0.024 1.757 1.747 1.707 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.780 1.866 -0.038 1.653 1.844 1.716 -0.074 -0.133 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.769 1.795 -0.015 1.758 1.755 1.726 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.690 1.858 1.664 -0.075 -0.135 -0.083
0.006 0.006 0.006 0.007 0.006
12 6.780 1.823 -0.026 1.756 1.747 1.737 -0.109 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.791 1.710 1.769 -0.109 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.040 1.731 1.757 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.809 1.858 -0.042 1.788 1.712 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.783 1.861 -0.039 1.732 1.757 1.737 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.799 1.860 -0.041 1.749 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.732 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.860 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.784 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.733 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.725 1.768 -0.111 -0.096 -0.106
0.007 0.007 0.006 0.007 0.007
36 6.781 1.857 -0.038 1.738 1.721 1.771 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.768 1.755 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.768 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.753 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.757 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.205 0.362 0.232 1.972 1.982 1.973 1.983 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.230 0.241
15 11.141 0.316 0.260 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.359 0.234 1.972 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.230 0.231 0.242
17 11.176 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.171 0.302 0.314 1.976 1.977 1.966 1.967 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.192 0.387 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.174 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.171 0.332 0.295 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.225 0.230 0.195
24 11.215 0.381 0.230 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.255
37 11.195 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.214 0.369 0.225 1.977 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
40 11.233 0.435 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.235
41 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.235 0.437 0.185 1.977 1.980 1.977 1.980 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.219 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.391 0.214 1.979 1.979 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.372 0.225 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.240 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 370 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.46407724 0.42626222 0.37961543 2 1 O
0.49075248 0.91114318 0.37977591 2 2 O
0.97332051 0.18125800 0.38212670 2 3 O
0.98415713 0.65941591 0.38241368 2 4 O
0.66655584 0.17940685 0.38226997 2 5 O
0.65136989 0.65954631 0.38257343 2 6 O
0.81735643 0.39486522 0.38427828 2 7 O
0.82013868 0.92224819 0.38241690 2 8 O
0.17313177 0.42697077 0.38004382 2 9 O
0.14815976 0.91171171 0.38014512 2 10 O
0.31844938 0.16179091 0.38273120 2 11 O
0.31826229 0.65213789 0.37920560 2 12 O
0.62966815 0.34794830 0.36470433 3 13 Zn
0.66044155 0.82901024 0.37187292 3 14 Zn
1.00530524 0.35552559 0.36506064 3 15 Zn
0.97993357 0.82914480 0.37162657 3 16 Zn
0.31751137 0.30115507 0.36154660 3 17 Zn
0.31869465 0.83981417 0.36986223 3 18 Zn
0.48470120 0.07743057 0.37153819 3 19 Zn
0.50633658 0.61587661 0.35927660 3 20 Zn
0.15101521 0.07786953 0.37162427 3 21 Zn
0.13006628 0.61577257 0.35934557 3 22 Zn
0.81778082 0.05940440 0.36044089 3 23 Zn
0.81750367 0.58700502 0.36961951 3 24 Zn
0.64914543 0.33171727 0.32428569 2 25 O
0.65338246 0.83018597 0.32542121 2 26 O
0.98626408 0.33310348 0.32467612 2 27 O
0.98260517 0.83108729 0.32550460 2 28 O
0.31741968 0.32773536 0.32168107 2 29 O
0.31780326 0.82877306 0.32576095 2 30 O
0.48556965 0.08333747 0.32619631 2 31 O
0.48636747 0.58460014 0.32000335 2 32 O
0.15054818 0.08300202 0.32633790 2 33 O
0.14899388 0.58459035 0.32003678 2 34 O
0.81743366 0.08682098 0.32085232 2 35 O
0.81771573 0.57809120 0.32556378 2 36 O
0.81770693 0.41406693 0.30929814 3 37 Zn
0.81767292 0.91175239 0.30937951 3 38 Zn
0.15101779 0.41357759 0.30839726 3 39 Zn
0.15056877 0.91313588 0.31137416 3 40 Zn
0.48419201 0.41364563 0.30854282 3 41 Zn
0.48536201 0.91297230 0.31147938 3 42 Zn
0.64222057 0.16327866 0.30791885 3 43 Zn
0.66108440 0.67100687 0.30782575 3 44 Zn
0.31777379 0.15377947 0.30875994 3 45 Zn
0.31768796 0.67173959 0.30727002 3 46 Zn
0.99322708 0.16367998 0.30870085 3 47 Zn
0.97436446 0.67119562 0.30810377 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
0.31949238 0.50402423 0.38930497 1 133 Al
0.81968056 0.24288330 0.39370107 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 -4.8516 D
Electric field for dipole correction = -0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8561 -118089.8892 -118089.8892 0.0283 -4.1436
Dipole moment in unit cell = 0.0000 -0.0000 -4.6056 D
Electric field for dipole correction = -0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 2 -118089.8594 -118089.8564 -118089.8564 0.0038 -4.1714
Dipole moment in unit cell = 0.0000 -0.0000 -4.6605 D
Electric field for dipole correction = -0.000000 0.000000 0.001288 Ry/Bohr/e
siesta: 3 -118089.8579 -118089.8629 -118089.8629 0.0056 -4.1652
Dipole moment in unit cell = 0.0000 -0.0000 -4.8148 D
Electric field for dipole correction = -0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 4 -118089.8559 -118089.8562 -118089.8562 0.0008 -4.1461
Dipole moment in unit cell = 0.0000 -0.0000 -4.8092 D
Electric field for dipole correction = -0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 5 -118089.8559 -118089.8562 -118089.8562 0.0007 -4.1467
Dipole moment in unit cell = 0.0000 -0.0000 -4.7905 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 6 -118089.8560 -118089.8557 -118089.8557 0.0003 -4.1493
Dipole moment in unit cell = 0.0000 -0.0000 -4.7928 D
Electric field for dipole correction = -0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8558
siesta: Atomic forces (eV/Ang):
1 0.081908 -0.040484 -0.024222
2 -0.017988 0.022055 0.030865
3 -0.070735 0.034266 0.000974
4 -0.036628 -0.034047 0.043971
5 -0.017723 -0.012476 -0.002871
6 0.040086 -0.018989 0.032750
7 -0.008134 0.017301 -0.007565
8 -0.029000 -0.017737 0.006981
9 0.044414 0.027476 0.001511
10 0.013793 0.000018 0.027204
11 0.005169 0.002459 0.024036
12 -0.000902 -0.027578 0.011471
13 -0.009067 0.000792 0.012325
14 0.013111 0.045232 -0.019772
15 0.009991 -0.021499 0.011515
16 0.020439 0.040148 0.073658
17 -0.002990 0.019295 -0.026159
18 -0.013758 -0.024851 0.002212
19 -0.022038 0.001555 0.003428
20 -0.086759 -0.028840 -0.056127
21 0.012146 0.010111 0.002385
22 0.072034 -0.044216 -0.050353
23 0.002131 -0.026737 -0.000588
24 0.004076 -0.002520 0.028094
25 -0.009598 -0.014939 0.001300
26 -0.004331 -0.008786 0.022154
27 -0.010140 -0.014298 -0.011769
28 0.010603 -0.052281 0.008785
29 0.014858 -0.006113 -0.008178
30 0.000529 0.006601 -0.004211
31 -0.002055 -0.014886 -0.015047
32 -0.012685 -0.016946 0.004889
33 0.006770 -0.016747 -0.022776
34 0.040570 -0.027117 0.013642
35 0.000888 -0.000775 -0.046394
36 -0.020735 -0.016999 0.025603
37 0.003700 -0.018925 0.005424
38 0.010951 -0.010971 0.002263
39 0.022033 0.005176 0.004511
40 -0.026570 -0.010870 0.011745
41 -0.021564 -0.006261 -0.018896
42 0.003331 0.001831 0.003613
43 -0.006816 -0.018077 -0.007953
44 0.018544 -0.058445 0.005346
45 -0.004256 -0.034835 0.001118
46 -0.000653 -0.001208 -0.000416
47 -0.002964 -0.013841 0.002995
48 -0.017954 -0.041323 0.028044
49 -0.005034 -0.036542 0.582619
50 -0.005449 -0.039574 0.364550
51 -0.029772 -0.041894 0.090998
52 -0.000957 0.023264 0.882938
53 0.032787 -0.050506 0.132548
54 0.013220 0.021521 0.890870
55 -0.060563 0.129038 0.512224
56 0.140588 -0.020976 0.381795
57 0.059298 0.127938 0.624137
58 -0.149433 -0.028237 0.368628
59 0.006743 -0.049540 0.722847
60 0.000826 -0.007450 0.036034
61 0.018920 -0.056293 0.015982
62 0.001112 0.055957 -0.182822
63 -0.048389 -0.133839 -0.113408
64 -0.002638 0.066988 -0.030069
65 0.036070 -0.118654 -0.089231
66 0.009419 0.075302 -0.020357
67 0.001439 -0.098916 -0.194216
68 -0.000665 0.115384 -0.132207
69 0.022131 -0.083202 -0.272976
70 0.071254 0.089783 -0.156101
71 -0.019886 -0.044086 -0.286415
72 -0.067510 0.102076 -0.164251
73 -0.002810 0.032043 0.051076
74 -0.002073 -0.022413 0.053691
75 0.013886 0.035086 0.016407
76 0.010537 -0.011451 0.064075
77 -0.006621 0.032090 0.005245
78 -0.003524 -0.014297 0.054673
79 0.000821 0.013573 0.102473
80 0.001120 -0.016518 0.023809
81 -0.007451 0.013240 0.100961
82 -0.007142 -0.011849 0.041884
83 0.009258 0.008178 0.113121
84 0.007847 -0.015003 0.050381
85 0.014358 0.012877 0.047455
86 0.001122 0.061673 0.048488
87 -0.004387 0.012371 0.061484
88 -0.004140 0.068928 0.055298
89 -0.012079 0.010098 0.046648
90 0.000043 0.060636 0.052326
91 0.001780 -0.008940 -0.149190
92 0.006702 -0.025422 -0.118817
93 0.002696 -0.006717 -0.159476
94 0.001825 -0.037956 -0.131183
95 -0.005402 -0.010769 -0.157338
96 -0.009061 -0.022368 -0.116419
97 0.000766 0.030041 0.167516
98 0.001220 0.012335 0.168157
99 -0.003005 0.029887 0.171796
100 -0.000437 0.015036 0.170009
101 0.002777 0.028903 0.172525
102 0.000873 0.014488 0.170743
103 0.001717 -0.021690 0.036524
104 0.001884 -0.016642 0.024356
105 -0.000331 -0.021378 0.035988
106 0.001007 -0.017263 0.017167
107 -0.000993 -0.020179 0.036414
108 -0.001679 -0.016849 0.019957
109 -0.001972 -0.174072 -0.171875
110 -0.000621 -0.160570 -0.176241
111 0.001516 -0.173261 -0.171694
112 0.000418 -0.160172 -0.175761
113 -0.000625 -0.170758 -0.175525
114 -0.000722 -0.161439 -0.175934
115 -0.000071 0.063677 -0.208964
116 0.000866 0.072815 -0.203356
117 -0.000428 0.063483 -0.208262
118 -0.002444 0.070995 -0.204469
119 0.000194 0.059862 -0.208755
120 -0.000289 0.073009 -0.201562
121 0.000374 0.068755 -0.341507
122 0.000096 0.064411 -0.339500
123 -0.000058 0.069197 -0.335881
124 0.000237 0.065909 -0.335785
125 -0.000405 0.068172 -0.349493
126 -0.000096 0.063076 -0.350909
127 0.000083 -0.029721 -0.204720
128 0.000010 -0.030373 -0.207308
129 0.000025 -0.030582 -0.209717
130 -0.000044 -0.030669 -0.209441
131 -0.000094 -0.028614 -0.196419
132 -0.000031 -0.028777 -0.195711
133 -0.109530 0.040333 0.019789
134 0.060525 -0.007519 -0.018934
----------------------------------------
Tot -0.022442 -0.641812 -0.114075
----------------------------------------
Max 0.890870
Res 0.123936 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.109530 constrained
Stress-tensor-Voigt (kbar): -19.18 -17.44 -7.88 0.01 -0.41 0.06
(Free)E + p*V (eV/cell) -118040.7772
Target enthalpy (eV/cell) -118089.8558
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 2.028 0.465 0.037 0.189 0.248 0.206 0.117 0.070 0.110
0.142 0.113 0.060 0.119 0.152
134 2.087 0.516 0.035 0.213 0.246 0.202 0.115 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.796 -0.015 1.753 1.754 1.734 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.005 0.006
2 6.795 1.839 -0.030 1.656 1.929 1.678 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.745 1.814 -0.018 1.732 1.735 1.722 -0.093 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.735 1.738 1.727 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.775 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072
0.007 0.008 0.007 0.007 0.005
7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.653 1.845 1.716 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.770 1.795 -0.015 1.758 1.755 1.728 -0.096 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.690 1.858 1.664 -0.075 -0.135 -0.083
0.006 0.006 0.006 0.007 0.006
12 6.781 1.824 -0.026 1.756 1.747 1.736 -0.109 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.039 1.732 1.757 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.784 1.861 -0.039 1.733 1.756 1.738 -0.096 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.734 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.767 1.734 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.759 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.783 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.788 1.725 1.768 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.722 1.771 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.779 1.756 1.773 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.204 0.361 0.233 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.241
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.213
16 11.204 0.357 0.234 1.972 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.231 0.232 0.242
17 11.177 0.308 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.171 0.303 0.313 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.192 0.387 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.300 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.170 0.331 0.295 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.216 0.381 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.195 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.214 0.369 0.225 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.232 0.433 0.187 1.977 1.980 1.977 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.233 0.226 0.236
41 11.170 0.340 0.231 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.218 0.372 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.336 0.236 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.158 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 24. Mean atomic displacement = 0.0041
* Maximum dynamic memory allocated = 371 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.46437094 0.42617775 0.37959032 2 1 O
0.49051056 0.91130668 0.37984036 2 2 O
0.97297168 0.18144204 0.38210256 2 3 O
0.98415918 0.65921342 0.38248478 2 4 O
0.66651355 0.17916785 0.38226925 2 5 O
0.65136722 0.65935200 0.38261203 2 6 O
0.81737069 0.39500908 0.38424654 2 7 O
0.82002646 0.92223448 0.38249582 2 8 O
0.17332229 0.42709613 0.38003788 2 9 O
0.14837417 0.91180452 0.38022172 2 10 O
0.31844650 0.16199814 0.38277253 2 11 O
0.31820154 0.65200392 0.37922569 2 12 O
0.62965370 0.34813811 0.36470783 3 13 Zn
0.66032694 0.82912998 0.37193077 3 14 Zn
1.00541235 0.35530846 0.36505118 3 15 Zn
0.98015824 0.82919073 0.37188822 3 16 Zn
0.31759771 0.30133051 0.36154163 3 17 Zn
0.31864126 0.83957286 0.36984485 3 18 Zn
0.48463163 0.07756375 0.37152967 3 19 Zn
0.50608175 0.61570249 0.35921658 3 20 Zn
0.15108257 0.07795708 0.37162959 3 21 Zn
0.13028873 0.61553785 0.35930088 3 22 Zn
0.81769388 0.05915211 0.36040201 3 23 Zn
0.81754314 0.58692910 0.36968862 3 24 Zn
0.64901654 0.33175669 0.32430303 2 25 O
0.65343483 0.82998589 0.32547627 2 26 O
0.98633719 0.33311376 0.32468353 2 27 O
0.98253628 0.83050961 0.32552045 2 28 O
0.31745966 0.32766349 0.32168934 2 29 O
0.31781819 0.82882635 0.32574580 2 30 O
0.48549751 0.08321179 0.32618578 2 31 O
0.48605862 0.58443884 0.32001197 2 32 O
0.15059500 0.08293194 0.32630791 2 33 O
0.14939264 0.58446927 0.32004163 2 34 O
0.81736938 0.08669498 0.32080053 2 35 O
0.81763721 0.57780197 0.32562113 2 36 O
0.81771026 0.41396660 0.30931524 3 37 Zn
0.81782267 0.91156615 0.30942415 3 38 Zn
0.15108171 0.41354806 0.30841673 3 39 Zn
0.15034836 0.91300282 0.31138418 3 40 Zn
0.48413750 0.41361748 0.30849760 3 41 Zn
0.48546294 0.91289777 0.31148789 3 42 Zn
0.64209274 0.16323705 0.30787995 3 43 Zn
0.66104610 0.67084818 0.30782785 3 44 Zn
0.31777834 0.15375599 0.30871854 3 45 Zn
0.31774257 0.67184287 0.30725970 3 46 Zn
0.99334922 0.16373226 0.30867722 3 47 Zn
0.97449640 0.67087066 0.30815992 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
0.31904236 0.50419127 0.38935672 1 133 Al
0.81980707 0.24288929 0.39367330 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 -4.7193 D
Electric field for dipole correction = -0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8592 -118089.8169 -118089.8169 0.0301 -4.1616
Dipole moment in unit cell = 0.0000 -0.0000 -5.1161 D
Electric field for dipole correction = -0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 2 -118089.8595 -118089.8543 -118089.8543 0.0056 -4.1056
Dipole moment in unit cell = 0.0000 -0.0000 -4.9672 D
Electric field for dipole correction = -0.000000 0.000000 0.001373 Ry/Bohr/e
siesta: 3 -118089.8577 -118089.8417 -118089.8417 0.0105 -4.1265
Dipole moment in unit cell = 0.0000 -0.0000 -4.7964 D
Electric field for dipole correction = -0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 4 -118089.8582 -118089.8556 -118089.8556 0.0014 -4.1488
Dipole moment in unit cell = 0.0000 -0.0000 -4.7821 D
Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: 5 -118089.8582 -118089.8561 -118089.8561 0.0011 -4.1507
Dipole moment in unit cell = 0.0000 -0.0000 -4.8019 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 6 -118089.8580 -118089.8575 -118089.8575 0.0004 -4.1492
Dipole moment in unit cell = 0.0000 -0.0000 -4.8021 D
Electric field for dipole correction = -0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8576
siesta: Atomic forces (eV/Ang):
1 -0.098004 0.058780 0.028201
2 -0.016333 0.000224 0.016638
3 0.034167 -0.023838 -0.022823
4 0.041234 -0.034052 -0.005701
5 0.024627 0.024923 -0.000128
6 -0.025127 0.003742 -0.019292
7 -0.003589 -0.019531 0.002556
8 -0.012981 -0.000850 -0.009011
9 -0.046529 -0.018546 -0.019545
10 0.014875 0.012108 0.017155
11 -0.008451 0.000790 0.010162
12 -0.002834 0.031325 0.001832
13 0.015993 -0.053706 0.018463
14 -0.002624 -0.014343 -0.034676
15 0.010986 0.024668 0.019853
16 0.024216 0.006529 -0.027693
17 0.007374 -0.023613 -0.008361
18 0.013088 0.000897 0.011234
19 -0.015577 -0.021303 0.008531
20 0.006022 0.008339 0.046314
21 0.010660 -0.002524 0.001068
22 -0.030097 0.025261 0.023436
23 0.000583 0.003265 -0.015248
24 -0.008176 -0.000119 0.002490
25 -0.002284 -0.030015 -0.021554
26 -0.008319 -0.001025 0.011583
27 -0.010038 -0.022353 -0.019603
28 0.023883 -0.005490 0.025964
29 0.010204 -0.007477 -0.023670
30 -0.006060 0.004060 0.006694
31 0.001992 -0.009235 -0.016920
32 0.009580 -0.009042 -0.029567
33 -0.000644 -0.021839 -0.008856
34 0.018386 -0.030131 -0.000118
35 0.013258 0.005482 -0.033330
36 -0.016456 0.007504 0.010405
37 -0.005693 -0.017601 -0.003286
38 -0.003865 0.008890 -0.023617
39 0.023154 -0.004741 -0.006797
40 -0.014773 -0.005074 0.011733
41 -0.012440 -0.013738 -0.007212
42 0.006549 0.007234 0.001359
43 0.006092 -0.013416 0.009912
44 0.028481 -0.037807 0.020772
45 -0.002983 -0.034931 0.013761
46 -0.003043 -0.013773 -0.010370
47 -0.020850 -0.022558 0.004359
48 -0.044209 -0.019701 0.020056
49 -0.005957 -0.039238 0.586911
50 -0.006461 -0.040977 0.375557
51 -0.028619 -0.043728 0.098582
52 -0.000728 0.024088 0.884501
53 0.032546 -0.050562 0.115993
54 0.013771 0.021133 0.892355
55 -0.062033 0.131271 0.502265
56 0.138158 -0.023428 0.387640
57 0.060161 0.129689 0.620164
58 -0.148746 -0.032921 0.382808
59 0.007495 -0.047771 0.715320
60 0.002264 -0.007538 0.032042
61 0.019662 -0.061949 0.018160
62 0.005664 0.056975 -0.180702
63 -0.048001 -0.137273 -0.116149
64 -0.003486 0.069403 -0.032772
65 0.034655 -0.122050 -0.090870
66 0.005974 0.076403 -0.019804
67 -0.002130 -0.097466 -0.196845
68 -0.001513 0.116612 -0.131986
69 0.022133 -0.080746 -0.273059
70 0.068660 0.087466 -0.152229
71 -0.016260 -0.042963 -0.288175
72 -0.064195 0.104728 -0.162551
73 -0.003009 0.033016 0.051088
74 -0.002956 -0.022749 0.052902
75 0.013730 0.035592 0.017210
76 0.010598 -0.011950 0.064999
77 -0.006246 0.032695 0.005823
78 -0.002678 -0.014808 0.053532
79 0.001367 0.013189 0.103458
80 0.001441 -0.016449 0.023465
81 -0.007434 0.012926 0.100760
82 -0.006847 -0.011630 0.039932
83 0.008651 0.008023 0.113928
84 0.007282 -0.015321 0.049637
85 0.014181 0.012965 0.047186
86 0.001157 0.062047 0.049468
87 -0.004555 0.012204 0.060858
88 -0.004796 0.069038 0.055309
89 -0.011735 0.009917 0.046142
90 0.000655 0.060941 0.052129
91 0.001350 -0.008331 -0.149158
92 0.006183 -0.026103 -0.118600
93 0.003055 -0.006209 -0.159458
94 0.002224 -0.038512 -0.130629
95 -0.005332 -0.010638 -0.157946
96 -0.008948 -0.022951 -0.116430
97 0.000812 0.030153 0.167629
98 0.001373 0.012333 0.167992
99 -0.002966 0.029937 0.171696
100 -0.000433 0.014931 0.169575
101 0.002692 0.028976 0.172559
102 0.000728 0.014397 0.170531
103 0.001617 -0.021868 0.036396
104 0.001761 -0.016523 0.024035
105 -0.000362 -0.021476 0.036093
106 0.000982 -0.017140 0.017034
107 -0.000894 -0.020355 0.036305
108 -0.001562 -0.016725 0.019701
109 -0.001947 -0.174238 -0.172022
110 -0.000604 -0.160476 -0.176310
111 0.001424 -0.173454 -0.171809
112 0.000310 -0.160135 -0.175693
113 -0.000561 -0.170966 -0.175593
114 -0.000628 -0.161396 -0.175871
115 -0.000079 0.063775 -0.208956
116 0.000843 0.072826 -0.203208
117 -0.000338 0.063573 -0.208340
118 -0.002362 0.071046 -0.204433
119 0.000113 0.059968 -0.208864
120 -0.000346 0.073053 -0.201558
121 0.000352 0.068750 -0.341567
122 0.000088 0.064416 -0.339627
123 -0.000071 0.069194 -0.335964
124 0.000202 0.065912 -0.335935
125 -0.000371 0.068158 -0.349575
126 -0.000068 0.063080 -0.351045
127 0.000082 -0.029711 -0.204625
128 0.000009 -0.030356 -0.207217
129 0.000024 -0.030576 -0.209623
130 -0.000046 -0.030656 -0.209348
131 -0.000092 -0.028607 -0.196325
132 -0.000029 -0.028763 -0.195617
133 0.113776 -0.058724 0.014514
134 -0.069845 0.023580 -0.015394
----------------------------------------
Tot -0.002636 -0.546377 -0.270544
----------------------------------------
Max 0.892355
Res 0.123761 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.113776 constrained
Stress-tensor-Voigt (kbar): -19.09 -17.38 -7.87 -0.01 -0.43 0.06
(Free)E + p*V (eV/cell) -118040.9564
Target enthalpy (eV/cell) -118089.8576
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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110
0.142 0.113 0.060 0.119 0.152
134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.795 -0.015 1.752 1.754 1.730 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.794 1.840 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.748 1.815 -0.018 1.732 1.735 1.725 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.130 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.751 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.755 1.824 -0.024 1.756 1.747 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.654 1.844 1.716 -0.074 -0.133 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.772 1.796 -0.016 1.759 1.755 1.730 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.783 1.824 -0.026 1.759 1.747 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.039 1.731 1.756 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.788 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.783 1.861 -0.039 1.732 1.757 1.737 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.799 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.758 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.725 1.768 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.781 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.205 0.362 0.232 1.972 1.982 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.241
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.212
16 11.205 0.359 0.233 1.972 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.231 0.231 0.242
17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.171 0.333 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.214 0.370 0.225 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
41 11.169 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.173 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 372 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.46430184 0.42619762 0.37959623 2 1 O
0.49056748 0.91126822 0.37982520 2 2 O
0.97305374 0.18139874 0.38210824 2 3 O
0.98415870 0.65926106 0.38246805 2 4 O
0.66652350 0.17922408 0.38226942 2 5 O
0.65136785 0.65939772 0.38260294 2 6 O
0.81736734 0.39497524 0.38425401 2 7 O
0.82005286 0.92223770 0.38247725 2 8 O
0.17327747 0.42706664 0.38003928 2 9 O
0.14832372 0.91178269 0.38020370 2 10 O
0.31844718 0.16194938 0.38276281 2 11 O
0.31821583 0.65203544 0.37922097 2 12 O
0.62965710 0.34809346 0.36470700 3 13 Zn
0.66035391 0.82910181 0.37191716 3 14 Zn
1.00538715 0.35535954 0.36505341 3 15 Zn
0.98010539 0.82917992 0.37182667 3 16 Zn
0.31757740 0.30128923 0.36154280 3 17 Zn
0.31865382 0.83962963 0.36984894 3 18 Zn
0.48464799 0.07753241 0.37153167 3 19 Zn
0.50614170 0.61574346 0.35923070 3 20 Zn
0.15106672 0.07793649 0.37162834 3 21 Zn
0.13023639 0.61559307 0.35931140 3 22 Zn
0.81771433 0.05921147 0.36041116 3 23 Zn
0.81753386 0.58694696 0.36967236 3 24 Zn
0.64904686 0.33174741 0.32429895 2 25 O
0.65342251 0.83003296 0.32546332 2 26 O
0.98631999 0.33311134 0.32468178 2 27 O
0.98255249 0.83064551 0.32551672 2 28 O
0.31745025 0.32768039 0.32168739 2 29 O
0.31781468 0.82881382 0.32574937 2 30 O
0.48551449 0.08324136 0.32618825 2 31 O
0.48613128 0.58447679 0.32000994 2 32 O
0.15058398 0.08294843 0.32631496 2 33 O
0.14929882 0.58449776 0.32004049 2 34 O
0.81738451 0.08672462 0.32081271 2 35 O
0.81765568 0.57787001 0.32560764 2 36 O
0.81770947 0.41399020 0.30931122 3 37 Zn
0.81778744 0.91160997 0.30941365 3 38 Zn
0.15106667 0.41355501 0.30841215 3 39 Zn
0.15040022 0.91303412 0.31138182 3 40 Zn
0.48415032 0.41362410 0.30850824 3 41 Zn
0.48543920 0.91291531 0.31148589 3 42 Zn
0.64212282 0.16324684 0.30788910 3 43 Zn
0.66105511 0.67088551 0.30782735 3 44 Zn
0.31777727 0.15376152 0.30872828 3 45 Zn
0.31772972 0.67181857 0.30726213 3 46 Zn
0.99332049 0.16371996 0.30868278 3 47 Zn
0.97446536 0.67094711 0.30814671 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
0.31914823 0.50415197 0.38934454 1 133 Al
0.81977731 0.24288788 0.39367983 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)
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: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8581 -118089.8672 -118089.8672 0.0016 -4.1464
Dipole moment in unit cell = 0.0000 -0.0000 -4.7260 D
Electric field for dipole correction = -0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 2 -118089.8590 -118089.8587 -118089.8587 0.0012 -4.1594
Dipole moment in unit cell = 0.0000 -0.0000 -4.7796 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 3 -118089.8583 -118089.8635 -118089.8635 0.0009 -4.1518
Dipole moment in unit cell = 0.0000 -0.0000 -4.8050 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 4 -118089.8581 -118089.8596 -118089.8596 0.0002 -4.1488
Dipole moment in unit cell = 0.0000 -0.0000 -4.8035 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8596
siesta: Atomic forces (eV/Ang):
1 -0.057020 0.035814 0.017228
2 -0.016551 0.003640 0.019122
3 0.011559 -0.012012 -0.017463
4 0.026389 -0.033335 0.004119
5 0.015701 0.017595 -0.000744
6 -0.013022 0.000217 -0.008874
7 -0.005002 -0.011857 0.000918
8 -0.015335 -0.004424 -0.006683
9 -0.025525 -0.008309 -0.014088
10 0.013216 0.009127 0.017718
11 -0.006554 0.002516 0.012381
12 -0.001675 0.019123 0.004939
13 0.009220 -0.032599 0.015016
14 0.004326 0.001639 -0.029604
15 0.011769 0.016152 0.016758
16 0.022437 0.012870 -0.001647
17 0.008750 -0.013800 -0.012008
18 0.006812 -0.004221 0.009859
19 -0.020703 -0.014167 0.008807
20 -0.016941 -0.001819 0.023918
21 0.014746 -0.000769 0.002461
22 -0.006116 0.009751 0.005521
23 -0.000020 -0.003667 -0.012206
24 -0.005991 -0.001825 0.010425
25 -0.003882 -0.028169 -0.017706
26 -0.008803 -0.002981 0.013936
27 -0.009564 -0.020904 -0.018698
28 0.021565 -0.014840 0.024153
29 0.010870 -0.008692 -0.021074
30 -0.004298 0.004269 0.004917
31 0.001755 -0.009941 -0.016193
32 0.005857 -0.009316 -0.023732
33 -0.000478 -0.020976 -0.010755
34 0.022056 -0.029466 0.001842
35 0.011373 0.003673 -0.035424
36 -0.017204 0.002141 0.012045
37 -0.003861 -0.016249 -0.001135
38 0.000520 0.005259 -0.015870
39 0.023667 -0.002397 -0.005246
40 -0.017309 -0.005391 0.010007
41 -0.014935 -0.014430 -0.007825
42 0.005798 0.005860 0.002377
43 0.005609 -0.015099 0.006323
44 0.026624 -0.040522 0.017823
45 -0.003212 -0.036967 0.011849
46 -0.002715 -0.012592 -0.008145
47 -0.016812 -0.020486 0.003896
48 -0.042999 -0.026233 0.022731
49 -0.005753 -0.038440 0.586575
50 -0.006276 -0.040586 0.373319
51 -0.029267 -0.043515 0.097159
52 -0.001143 0.023932 0.883903
53 0.032946 -0.050767 0.119336
54 0.014046 0.020873 0.891892
55 -0.062014 0.131344 0.503985
56 0.138333 -0.023107 0.386861
57 0.060058 0.129559 0.620628
58 -0.149037 -0.032576 0.380322
59 0.007531 -0.047533 0.716394
60 0.002294 -0.007258 0.032626
61 0.019477 -0.060835 0.018055
62 0.004655 0.056914 -0.181593
63 -0.048085 -0.136693 -0.115273
64 -0.003196 0.068893 -0.032146
65 0.034989 -0.121494 -0.090103
66 0.006668 0.076267 -0.020023
67 -0.001353 -0.097725 -0.196091
68 -0.001395 0.116497 -0.131711
69 0.022038 -0.081329 -0.273133
70 0.069226 0.088040 -0.153045
71 -0.016924 -0.043268 -0.287777
72 -0.064854 0.104172 -0.163116
73 -0.002963 0.032819 0.050980
74 -0.002754 -0.022771 0.052878
75 0.013730 0.035575 0.017020
76 0.010537 -0.011872 0.064763
77 -0.006285 0.032609 0.005663
78 -0.002832 -0.014735 0.053751
79 0.001291 0.013245 0.103257
80 0.001409 -0.016471 0.023527
81 -0.007397 0.012945 0.100737
82 -0.006847 -0.011580 0.040229
83 0.008705 0.008052 0.113707
84 0.007325 -0.015185 0.049667
85 0.014217 0.012954 0.047346
86 0.001144 0.061975 0.049444
87 -0.004527 0.012239 0.061034
88 -0.004675 0.069046 0.055341
89 -0.011802 0.009947 0.046335
90 0.000550 0.060893 0.052340
91 0.001431 -0.008441 -0.149103
92 0.006255 -0.025996 -0.118569
93 0.002991 -0.006299 -0.159373
94 0.002155 -0.038446 -0.130623
95 -0.005346 -0.010661 -0.157810
96 -0.008952 -0.022859 -0.116358
97 0.000811 0.030106 0.167575
98 0.001336 0.012315 0.167995
99 -0.002962 0.029913 0.171685
100 -0.000446 0.014954 0.169631
101 0.002694 0.028959 0.172528
102 0.000772 0.014410 0.170552
103 0.001642 -0.021815 0.036379
104 0.001784 -0.016523 0.024071
105 -0.000364 -0.021469 0.036029
106 0.000985 -0.017159 0.017019
107 -0.000905 -0.020312 0.036268
108 -0.001593 -0.016729 0.019719
109 -0.001951 -0.174176 -0.171952
110 -0.000607 -0.160448 -0.176253
111 0.001443 -0.173387 -0.171750
112 0.000330 -0.160105 -0.175667
113 -0.000573 -0.170895 -0.175549
114 -0.000643 -0.161362 -0.175840
115 -0.000074 0.063723 -0.208929
116 0.000849 0.072789 -0.203218
117 -0.000353 0.063526 -0.208289
118 -0.002379 0.071004 -0.204419
119 0.000123 0.059917 -0.208804
120 -0.000334 0.073018 -0.201538
121 0.000353 0.068793 -0.341394
122 0.000100 0.064442 -0.339431
123 -0.000075 0.069227 -0.335781
124 0.000217 0.065936 -0.335735
125 -0.000382 0.068193 -0.349394
126 -0.000072 0.063107 -0.350858
127 0.000082 -0.029744 -0.204876
128 0.000009 -0.030390 -0.207469
129 0.000024 -0.030611 -0.209874
130 -0.000046 -0.030690 -0.209600
131 -0.000092 -0.028642 -0.196576
132 -0.000028 -0.028797 -0.195870
133 0.060473 -0.035617 0.016710
134 -0.041548 0.017660 -0.017305
----------------------------------------
Tot -0.006981 -0.557342 -0.231014
----------------------------------------
Max 0.891892
Res 0.123338 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.060473 constrained
Stress-tensor-Voigt (kbar): -19.10 -17.40 -7.88 -0.01 -0.42 0.06
(Free)E + p*V (eV/cell) -118040.9177
Target enthalpy (eV/cell) -118089.8596
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 2.028 0.465 0.037 0.189 0.248 0.207 0.116 0.070 0.110
0.142 0.113 0.060 0.119 0.152
134 2.087 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.114
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.795 -0.015 1.752 1.754 1.731 -0.095 -0.084 -0.097
0.006 0.004 0.003 0.005 0.006
2 6.794 1.839 -0.030 1.656 1.928 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.815 -0.018 1.732 1.735 1.725 -0.094 -0.080 -0.095
0.006 0.004 0.003 0.006 0.008
4 6.773 1.871 -0.039 1.699 1.828 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.752 1.818 -0.020 1.735 1.737 1.726 -0.095 -0.081 -0.096
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.755 1.824 -0.024 1.756 1.747 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.654 1.844 1.716 -0.074 -0.134 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.796 -0.016 1.759 1.755 1.730 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.758 1.747 1.737 -0.110 -0.084 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.043 1.790 1.711 1.768 -0.109 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.039 1.731 1.756 1.736 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.788 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.783 1.861 -0.039 1.732 1.756 1.737 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.786 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.799 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.783 1.861 -0.039 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.725 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.781 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.318 0.258 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.211
14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.241
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.204 0.359 0.233 1.972 1.981 1.973 1.982 1.974 0.006
0.004 0.007 0.004 0.007 0.230 0.231 0.242
17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.197 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.192 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.171 0.332 0.295 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.385 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.214 0.370 0.225 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
41 11.170 0.339 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.219 0.390 0.214 1.979 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.197 0.386 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.373 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.175 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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 25. Mean atomic displacement = 0.0031
* Maximum dynamic memory allocated = 373 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.46405136 0.42637204 0.37960786 2 1 O
0.49032892 0.91137318 0.37988492 2 2 O
0.97295786 0.18141918 0.38207130 2 3 O
0.98434457 0.65895621 0.38250992 2 4 O
0.66661202 0.17920965 0.38226800 2 5 O
0.65127529 0.65930053 0.38260996 2 6 O
0.81733953 0.39497625 0.38423921 2 7 O
0.81988857 0.92220391 0.38250782 2 8 O
0.17319528 0.42707979 0.38001635 2 9 O
0.14852498 0.91188510 0.38026759 2 10 O
0.31839982 0.16206970 0.38280127 2 11 O
0.31817330 0.65208352 0.37923814 2 12 O
0.62971435 0.34799194 0.36473001 3 13 Zn
0.66032611 0.82917246 0.37190463 3 14 Zn
1.00552388 0.35534744 0.36507231 3 15 Zn
0.98037643 0.82928127 0.37195698 3 16 Zn
0.31768246 0.30129446 0.36152330 3 17 Zn
0.31867447 0.83948169 0.36985406 3 18 Zn
0.48446772 0.07751400 0.37153981 3 19 Zn
0.50589386 0.61564415 0.35923409 3 20 Zn
0.15120415 0.07797620 0.37163452 3 21 Zn
0.13030633 0.61553323 0.35929655 3 22 Zn
0.81767012 0.05906132 0.36037419 3 23 Zn
0.81751191 0.58689740 0.36972214 3 24 Zn
0.64895433 0.33159653 0.32428270 2 25 O
0.65338740 0.82991345 0.32551094 2 26 O
0.98629007 0.33298975 0.32465910 2 27 O
0.98266861 0.83026264 0.32555891 2 28 O
0.31754665 0.32759123 0.32166178 2 29 O
0.31779215 0.82886673 0.32574864 2 30 O
0.48549021 0.08311735 0.32616001 2 31 O
0.48601573 0.58433851 0.31998075 2 32 O
0.15060436 0.08278566 0.32628455 2 33 O
0.14965546 0.58425765 0.32004556 2 34 O
0.81743158 0.08668302 0.32073637 2 35 O
0.81749538 0.57773637 0.32565375 2 36 O
0.81768412 0.41384077 0.30931828 3 37 Zn
0.81786700 0.91154745 0.30941384 3 38 Zn
0.15126484 0.41352550 0.30841460 3 39 Zn
0.15016725 0.91293396 0.31140105 3 40 Zn
0.48401808 0.41352230 0.30847425 3 41 Zn
0.48553097 0.91291307 0.31149356 3 42 Zn
0.64209730 0.16313415 0.30787832 3 43 Zn
0.66122217 0.67055927 0.30785362 3 44 Zn
0.31775708 0.15352538 0.30872405 3 45 Zn
0.31773839 0.67179456 0.30724538 3 46 Zn
0.99326466 0.16362221 0.30867631 3 47 Zn
0.97423109 0.67062326 0.30820732 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
0.31934365 0.50402061 0.38939441 1 133 Al
0.81955044 0.24299803 0.39364128 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 -4.7083 D
Electric field for dipole correction = -0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8603 -118089.8363 -118089.8363 0.0058 -4.1620
Dipole moment in unit cell = 0.0000 -0.0000 -5.0757 D
Electric field for dipole correction = -0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 2 -118089.8597 -118089.8562 -118089.8562 0.0041 -4.1141
Dipole moment in unit cell = 0.0000 -0.0000 -4.8434 D
Electric field for dipole correction = -0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 3 -118089.8590 -118089.8443 -118089.8443 0.0026 -4.1442
Dipole moment in unit cell = 0.0000 -0.0000 -4.7883 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 4 -118089.8592 -118089.8537 -118089.8537 0.0008 -4.1502
Dipole moment in unit cell = 0.0000 -0.0000 -4.7710 D
Electric field for dipole correction = -0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 5 -118089.8594 -118089.8553 -118089.8553 0.0006 -4.1522
Dipole moment in unit cell = 0.0000 -0.0000 -4.7788 D
Electric field for dipole correction = -0.000000 0.000000 0.001321 Ry/Bohr/e
siesta: 6 -118089.8592 -118089.8586 -118089.8586 0.0003 -4.1516
Dipole moment in unit cell = 0.0000 -0.0000 -4.7829 D
Electric field for dipole correction = -0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8586
siesta: Atomic forces (eV/Ang):
1 0.057365 -0.029160 -0.014999
2 0.016937 -0.015307 0.012574
3 -0.008388 -0.007601 -0.008709
4 0.013760 -0.002114 -0.008038
5 -0.030876 -0.002777 -0.015330
6 -0.022802 0.012280 -0.023108
7 -0.009979 0.008968 0.000205
8 0.010096 0.005743 -0.016418
9 0.030072 0.016248 0.005920
10 0.012650 0.010706 0.014325
11 0.003469 0.009141 0.006038
12 -0.000545 -0.026121 0.018942
13 -0.036882 -0.004133 -0.007062
14 -0.032051 -0.032000 -0.022169
15 -0.014385 0.004498 -0.007357
16 0.026261 -0.030503 -0.050124
17 -0.016780 -0.011625 -0.008545
18 0.003227 0.001836 0.001982
19 0.001137 -0.007525 0.004988
20 0.027756 0.020305 0.006150
21 -0.015309 -0.004068 -0.003913
22 -0.011020 0.013457 0.018876
23 0.012822 0.014321 -0.034979
24 0.001598 0.012126 -0.001981
25 -0.007545 -0.019870 0.006468
26 0.008093 -0.004845 -0.003046
27 0.004824 -0.013576 -0.001617
28 -0.004857 0.009275 0.023957
29 0.003884 -0.026159 -0.003980
30 -0.003110 -0.006258 0.004520
31 0.006390 -0.005276 0.003533
32 0.021041 -0.005521 0.000002
33 -0.008661 -0.015927 0.006627
34 -0.014930 -0.011131 0.003769
35 0.001000 -0.011167 0.000914
36 -0.004299 -0.013847 0.015554
37 0.001482 -0.016500 -0.008463
38 -0.005601 -0.011367 -0.009988
39 -0.021805 -0.021219 -0.005250
40 0.010719 -0.010035 -0.002418
41 0.019534 -0.006285 0.000124
42 -0.006557 -0.011087 -0.007158
43 0.001740 -0.001906 0.000120
44 -0.014554 0.026335 0.008049
45 0.001071 0.021831 0.008706
46 0.001052 0.011987 0.003196
47 0.004573 -0.003546 -0.000667
48 0.006947 0.007635 0.019045
49 -0.007332 -0.038137 0.590091
50 -0.006044 -0.042513 0.377978
51 -0.027707 -0.044154 0.096039
52 -0.003263 0.023414 0.886154
53 0.032922 -0.051145 0.105336
54 0.015823 0.021182 0.893483
55 -0.062371 0.130538 0.500501
56 0.140077 -0.023422 0.397292
57 0.059825 0.128333 0.616682
58 -0.151179 -0.034579 0.401482
59 0.008093 -0.049051 0.716635
60 0.002418 -0.007074 0.025167
61 0.020332 -0.059351 0.017282
62 0.006172 0.057988 -0.182548
63 -0.048771 -0.136852 -0.116819
64 -0.002775 0.070578 -0.032024
65 0.034564 -0.122035 -0.090326
66 0.004619 0.076786 -0.018536
67 -0.003341 -0.098893 -0.198036
68 -0.002451 0.117125 -0.130348
69 0.023464 -0.081511 -0.271514
70 0.071476 0.085369 -0.152091
71 -0.016220 -0.043646 -0.288729
72 -0.066127 0.102397 -0.162208
73 -0.003209 0.032508 0.051386
74 -0.003037 -0.022864 0.052418
75 0.013967 0.035496 0.016895
76 0.010661 -0.011962 0.065016
77 -0.006305 0.032603 0.005104
78 -0.002691 -0.014660 0.053219
79 0.001540 0.013237 0.103163
80 0.001554 -0.016529 0.023276
81 -0.007635 0.013031 0.100616
82 -0.007350 -0.011616 0.040030
83 0.008671 0.008061 0.114100
84 0.007630 -0.015233 0.050082
85 0.014511 0.012995 0.047438
86 0.001180 0.061885 0.049673
87 -0.004698 0.012155 0.061110
88 -0.004934 0.069034 0.055352
89 -0.011922 0.009885 0.046177
90 0.000776 0.060731 0.052231
91 0.001363 -0.008288 -0.148946
92 0.006276 -0.025892 -0.118378
93 0.003200 -0.006050 -0.159431
94 0.002350 -0.038537 -0.130935
95 -0.005488 -0.010671 -0.157936
96 -0.009161 -0.022835 -0.116387
97 0.000857 0.030135 0.167544
98 0.001406 0.012316 0.167978
99 -0.003042 0.029902 0.171687
100 -0.000453 0.014964 0.169541
101 0.002735 0.028969 0.172625
102 0.000717 0.014458 0.170589
103 0.001585 -0.021861 0.036391
104 0.001745 -0.016491 0.024123
105 -0.000323 -0.021442 0.036140
106 0.001034 -0.017139 0.017071
107 -0.000892 -0.020347 0.036296
108 -0.001583 -0.016722 0.019671
109 -0.002000 -0.174232 -0.171951
110 -0.000625 -0.160477 -0.176269
111 0.001449 -0.173467 -0.171713
112 0.000300 -0.160150 -0.175624
113 -0.000533 -0.170952 -0.175584
114 -0.000596 -0.161415 -0.175806
115 -0.000058 0.063783 -0.208906
116 0.000883 0.072809 -0.203188
117 -0.000330 0.063591 -0.208323
118 -0.002378 0.071041 -0.204444
119 0.000087 0.059951 -0.208797
120 -0.000371 0.073057 -0.201520
121 0.000369 0.068713 -0.341781
122 0.000098 0.064369 -0.339834
123 -0.000086 0.069145 -0.336178
124 0.000196 0.065878 -0.336134
125 -0.000379 0.068115 -0.349795
126 -0.000063 0.063034 -0.351259
127 0.000084 -0.029674 -0.204355
128 0.000009 -0.030319 -0.206948
129 0.000023 -0.030541 -0.209354
130 -0.000047 -0.030619 -0.209079
131 -0.000093 -0.028573 -0.196056
132 -0.000026 -0.028728 -0.195350
133 -0.065124 0.034240 0.009019
134 0.043031 -0.016135 0.002399
----------------------------------------
Tot 0.025620 -0.384746 -0.291690
----------------------------------------
Max 0.893483
Res 0.123593 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065124 constrained
Stress-tensor-Voigt (kbar): -19.12 -17.34 -7.79 -0.02 -0.43 0.05
(Free)E + p*V (eV/cell) -118041.0571
Target enthalpy (eV/cell) -118089.8586
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 2.027 0.465 0.037 0.190 0.248 0.207 0.116 0.070 0.110
0.141 0.113 0.060 0.119 0.152
134 2.085 0.514 0.035 0.213 0.246 0.202 0.115 0.072 0.115
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.796 -0.015 1.753 1.754 1.734 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.794 1.840 -0.030 1.655 1.928 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.094 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.871 -0.039 1.699 1.827 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.654 1.844 1.715 -0.074 -0.133 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.795 -0.015 1.759 1.755 1.729 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.134 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.757 1.747 1.737 -0.110 -0.085 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.039 1.732 1.756 1.736 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.782 1.862 -0.039 1.731 1.756 1.737 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.787 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.820 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.725 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.755 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.241
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.361 0.233 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.242
17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.305 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.172 0.334 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.225 0.230 0.195
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.215 0.371 0.224 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.169 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.218 0.373 0.224 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.173 0.334 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.219 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.226 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 374 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.46411310 0.42632905 0.37960500 2 1 O
0.49038772 0.91134731 0.37987020 2 2 O
0.97298149 0.18141414 0.38208041 2 3 O
0.98429876 0.65903135 0.38249960 2 4 O
0.66659020 0.17921321 0.38226835 2 5 O
0.65129810 0.65932448 0.38260823 2 6 O
0.81734639 0.39497600 0.38424286 2 7 O
0.81992906 0.92221224 0.38250028 2 8 O
0.17321554 0.42707655 0.38002200 2 9 O
0.14847538 0.91185986 0.38025184 2 10 O
0.31841149 0.16204004 0.38279179 2 11 O
0.31818378 0.65207167 0.37923391 2 12 O
0.62970024 0.34801697 0.36472434 3 13 Zn
0.66033296 0.82915505 0.37190772 3 14 Zn
1.00549018 0.35535042 0.36506765 3 15 Zn
0.98030963 0.82925629 0.37192486 3 16 Zn
0.31765656 0.30129317 0.36152811 3 17 Zn
0.31866938 0.83951816 0.36985280 3 18 Zn
0.48451215 0.07751854 0.37153780 3 19 Zn
0.50595495 0.61566863 0.35923326 3 20 Zn
0.15117028 0.07796642 0.37163300 3 21 Zn
0.13028909 0.61554798 0.35930021 3 22 Zn
0.81768101 0.05909833 0.36038330 3 23 Zn
0.81751732 0.58690962 0.36970987 3 24 Zn
0.64897714 0.33163372 0.32428671 2 25 O
0.65339606 0.82994291 0.32549920 2 26 O
0.98629745 0.33301972 0.32466469 2 27 O
0.98263999 0.83035701 0.32554851 2 28 O
0.31752289 0.32761321 0.32166810 2 29 O
0.31779770 0.82885369 0.32574882 2 30 O
0.48549619 0.08314792 0.32616697 2 31 O
0.48604421 0.58437259 0.31998795 2 32 O
0.15059934 0.08282578 0.32629205 2 33 O
0.14956755 0.58431683 0.32004431 2 34 O
0.81741998 0.08669328 0.32075518 2 35 O
0.81753489 0.57776931 0.32564238 2 36 O
0.81769037 0.41387760 0.30931654 3 37 Zn
0.81784739 0.91156286 0.30941379 3 38 Zn
0.15121599 0.41353277 0.30841399 3 39 Zn
0.15022467 0.91295865 0.31139631 3 40 Zn
0.48405067 0.41354739 0.30848263 3 41 Zn
0.48550835 0.91291362 0.31149167 3 42 Zn
0.64210359 0.16316193 0.30788098 3 43 Zn
0.66118099 0.67063968 0.30784714 3 44 Zn
0.31776206 0.15358359 0.30872509 3 45 Zn
0.31773625 0.67180048 0.30724950 3 46 Zn
0.99327842 0.16364630 0.30867790 3 47 Zn
0.97428883 0.67070308 0.30819238 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
0.31929548 0.50405299 0.38938212 1 133 Al
0.81960636 0.24297088 0.39365078 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 -4.8058 D
Electric field for dipole correction = -0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8591 -118089.8646 -118089.8646 0.0283 -4.1480
Dipole moment in unit cell = 0.0000 -0.0000 -4.7014 D
Electric field for dipole correction = -0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 2 -118089.8602 -118089.8598 -118089.8598 0.0014 -4.1621
Dipole moment in unit cell = 0.0000 -0.0000 -4.7131 D
Electric field for dipole correction = -0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 3 -118089.8600 -118089.8601 -118089.8601 0.0021 -4.1606
Dipole moment in unit cell = 0.0000 -0.0000 -4.7897 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 4 -118089.8593 -118089.8592 -118089.8592 0.0002 -4.1509
Dipole moment in unit cell = 0.0000 -0.0000 -4.7890 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8592
siesta: Atomic forces (eV/Ang):
1 0.030512 -0.014186 -0.005915
2 0.010750 -0.012358 0.012317
3 -0.003067 -0.009300 -0.010660
4 0.015957 -0.006902 -0.004802
5 -0.020539 0.003013 -0.012594
6 -0.021049 0.010458 -0.019307
7 -0.008836 0.003033 0.001261
8 0.005509 0.002835 -0.015269
9 0.016400 0.008973 0.002442
10 0.010941 0.009284 0.014204
11 0.002083 0.008764 0.005340
12 -0.001201 -0.013911 0.015849
13 -0.026474 -0.011498 -0.004407
14 -0.025414 -0.025804 -0.022684
15 -0.008985 0.007741 -0.002470
16 0.025729 -0.021569 -0.039544
17 -0.011571 -0.010294 -0.007315
18 0.004290 0.001148 0.004837
19 -0.006390 -0.012284 0.006510
20 0.016051 0.014710 0.009817
21 -0.009618 -0.003391 -0.001798
22 -0.009138 0.011510 0.016159
23 0.008272 0.009973 -0.029012
24 -0.000138 0.006857 0.000371
25 -0.007285 -0.021464 0.002465
26 0.004465 -0.004314 -0.000357
27 0.002603 -0.014541 -0.004454
28 0.000019 0.004364 0.024809
29 0.005113 -0.024206 -0.007441
30 -0.003031 -0.004693 0.005061
31 0.005961 -0.005402 0.001361
32 0.018191 -0.005619 -0.004741
33 -0.007830 -0.016190 0.004522
34 -0.009379 -0.013747 0.002258
35 0.002833 -0.009382 -0.003830
36 -0.006282 -0.011592 0.014078
37 -0.004221 -0.018035 -0.006503
38 -0.004164 -0.008888 -0.012600
39 -0.011827 -0.017240 -0.005082
40 0.004759 -0.009475 -0.000375
41 0.010637 -0.005870 -0.003100
42 -0.005253 -0.006828 -0.005863
43 0.002672 -0.004497 0.000534
44 -0.009699 0.009127 0.010498
45 0.000977 0.014399 0.010021
46 0.000339 0.000358 -0.001405
47 -0.000343 -0.006381 -0.000807
48 -0.002112 0.001943 0.019218
49 -0.006892 -0.037404 0.589574
50 -0.005936 -0.042647 0.376912
51 -0.028342 -0.043914 0.096060
52 -0.003281 0.023407 0.885581
53 0.033083 -0.051142 0.107567
54 0.015760 0.020959 0.892842
55 -0.062719 0.130749 0.500355
56 0.140180 -0.023520 0.395509
57 0.060370 0.128631 0.616699
58 -0.150995 -0.034874 0.398111
59 0.007968 -0.048548 0.716058
60 0.002324 -0.006863 0.026214
61 0.020070 -0.059765 0.018123
62 0.005800 0.057803 -0.183045
63 -0.048629 -0.136903 -0.116017
64 -0.002958 0.070278 -0.031655
65 0.034754 -0.121954 -0.089875
66 0.005184 0.076801 -0.019044
67 -0.002872 -0.098506 -0.197137
68 -0.002144 0.116854 -0.130425
69 0.023008 -0.081456 -0.271580
70 0.070945 0.086128 -0.152718
71 -0.016256 -0.043524 -0.288067
72 -0.065896 0.102897 -0.162704
73 -0.003145 0.032675 0.051364
74 -0.003030 -0.022960 0.052411
75 0.013872 0.035587 0.017063
76 0.010547 -0.012058 0.065015
77 -0.006269 0.032668 0.005386
78 -0.002555 -0.014806 0.053335
79 0.001539 0.013247 0.103328
80 0.001523 -0.016431 0.023379
81 -0.007541 0.012881 0.100691
82 -0.007153 -0.011428 0.039994
83 0.008585 0.007980 0.114109
84 0.007474 -0.015071 0.049912
85 0.014441 0.012950 0.047393
86 0.001146 0.061902 0.049859
87 -0.004662 0.012172 0.061061
88 -0.004877 0.069076 0.055357
89 -0.011884 0.009874 0.046182
90 0.000754 0.060762 0.052405
91 0.001382 -0.008302 -0.148988
92 0.006241 -0.025942 -0.118392
93 0.003142 -0.006071 -0.159379
94 0.002326 -0.038555 -0.130778
95 -0.005446 -0.010659 -0.157965
96 -0.009109 -0.022836 -0.116361
97 0.000844 0.030106 0.167561
98 0.001380 0.012304 0.167983
99 -0.003024 0.029907 0.171695
100 -0.000459 0.014959 0.169554
101 0.002720 0.028966 0.172606
102 0.000730 0.014436 0.170565
103 0.001600 -0.021847 0.036377
104 0.001761 -0.016488 0.024107
105 -0.000347 -0.021456 0.036084
106 0.001029 -0.017140 0.017049
107 -0.000893 -0.020344 0.036266
108 -0.001579 -0.016710 0.019688
109 -0.001986 -0.174168 -0.171944
110 -0.000623 -0.160418 -0.176255
111 0.001455 -0.173402 -0.171717
112 0.000302 -0.160088 -0.175622
113 -0.000544 -0.170891 -0.175563
114 -0.000601 -0.161351 -0.175789
115 -0.000066 0.063729 -0.208923
116 0.000874 0.072749 -0.203191
117 -0.000333 0.063533 -0.208321
118 -0.002380 0.070981 -0.204437
119 0.000096 0.059899 -0.208800
120 -0.000364 0.072998 -0.201530
121 0.000367 0.068778 -0.341443
122 0.000100 0.064430 -0.339499
123 -0.000085 0.069205 -0.335834
124 0.000200 0.065939 -0.335799
125 -0.000392 0.068178 -0.349462
126 -0.000064 0.063093 -0.350921
127 0.000085 -0.029731 -0.204789
128 0.000009 -0.030377 -0.207383
129 0.000023 -0.030600 -0.209788
130 -0.000048 -0.030676 -0.209514
131 -0.000094 -0.028631 -0.196489
132 -0.000026 -0.028786 -0.195785
133 -0.033444 0.017302 0.009295
134 0.022935 -0.007682 -0.003099
----------------------------------------
Tot 0.000198 -0.430523 -0.277748
----------------------------------------
Max 0.892842
Res 0.123317 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039544 constrained
Stress-tensor-Voigt (kbar): -19.12 -17.35 -7.80 -0.02 -0.43 0.05
(Free)E + p*V (eV/cell) -118041.0253
Target enthalpy (eV/cell) -118089.8592
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 2.027 0.465 0.037 0.190 0.248 0.207 0.116 0.070 0.110
0.141 0.113 0.060 0.119 0.152
134 2.086 0.515 0.035 0.213 0.246 0.202 0.115 0.072 0.115
0.146 0.104 0.069 0.113 0.141
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.796 -0.015 1.753 1.754 1.733 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
2 6.794 1.840 -0.030 1.655 1.928 1.679 -0.077 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
3 6.747 1.814 -0.018 1.732 1.735 1.724 -0.094 -0.080 -0.094
0.006 0.004 0.003 0.006 0.008
4 6.772 1.871 -0.039 1.699 1.827 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
5 6.753 1.818 -0.020 1.735 1.737 1.727 -0.095 -0.081 -0.097
0.006 0.004 0.003 0.006 0.008
6 6.774 1.872 -0.039 1.701 1.826 1.670 -0.087 -0.129 -0.072
0.007 0.007 0.006 0.007 0.005
7 6.756 1.824 -0.024 1.757 1.747 1.706 -0.107 -0.086 -0.091
0.008 0.007 0.004 0.004 0.006
8 6.781 1.866 -0.038 1.654 1.844 1.715 -0.074 -0.133 -0.085
0.005 0.006 0.006 0.007 0.007
9 6.771 1.795 -0.015 1.759 1.755 1.729 -0.096 -0.084 -0.098
0.006 0.004 0.003 0.005 0.006
10 6.796 1.840 -0.030 1.657 1.926 1.680 -0.078 -0.149 -0.079
0.006 0.006 0.003 0.006 0.006
11 6.777 1.863 -0.036 1.691 1.857 1.663 -0.075 -0.135 -0.082
0.006 0.006 0.006 0.007 0.006
12 6.782 1.824 -0.026 1.757 1.747 1.737 -0.110 -0.085 -0.094
0.009 0.008 0.004 0.004 0.007
25 6.810 1.858 -0.042 1.790 1.710 1.768 -0.109 -0.094 -0.104
0.007 0.007 0.006 0.007 0.006
26 6.782 1.862 -0.039 1.732 1.756 1.736 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
27 6.808 1.858 -0.042 1.787 1.711 1.768 -0.108 -0.095 -0.104
0.007 0.007 0.006 0.007 0.006
28 6.783 1.861 -0.039 1.731 1.756 1.737 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.787 1.733 1.764 -0.111 -0.098 -0.104
0.006 0.008 0.006 0.008 0.007
30 6.798 1.860 -0.041 1.748 1.750 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.784 1.861 -0.040 1.759 1.733 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.861 -0.045 1.767 1.734 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.785 1.861 -0.040 1.758 1.735 1.736 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.045 1.768 1.732 1.784 -0.106 -0.098 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.818 1.862 -0.046 1.787 1.726 1.767 -0.111 -0.097 -0.105
0.007 0.007 0.006 0.008 0.007
36 6.782 1.858 -0.038 1.739 1.722 1.770 -0.096 -0.101 -0.103
0.006 0.007 0.006 0.007 0.006
49 6.823 1.854 -0.042 1.772 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.823 1.855 -0.043 1.769 1.755 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.043 1.779 1.756 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.757 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
55 6.825 1.855 -0.043 1.767 1.754 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.769 1.757 1.767 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.754 1.768 -0.103 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.756 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.763 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.762 1.773 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.772 1.765 1.768 -0.108 -0.106 -0.106
0.007 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 6.832 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 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
79 6.819 1.855 -0.041 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 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 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.319 0.257 1.973 1.980 1.970 1.976 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.230 0.210
14 11.205 0.362 0.232 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.241
15 11.142 0.317 0.259 1.973 1.980 1.970 1.975 1.975 0.005
0.007 0.008 0.008 0.007 0.213 0.231 0.212
16 11.205 0.360 0.233 1.972 1.981 1.973 1.982 1.974 0.006
0.003 0.007 0.004 0.007 0.230 0.231 0.242
17 11.177 0.307 0.303 1.982 1.966 1.968 1.982 1.968 0.006
0.008 0.009 0.006 0.003 0.225 0.237 0.208
18 11.188 0.364 0.227 1.970 1.985 1.975 1.979 1.971 0.006
0.003 0.008 0.007 0.007 0.198 0.235 0.254
19 11.196 0.391 0.211 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.237 0.231 0.211
20 11.172 0.304 0.312 1.976 1.977 1.966 1.968 1.975 0.004
0.006 0.009 0.008 0.005 0.200 0.231 0.230
21 11.193 0.388 0.210 1.975 1.982 1.975 1.984 1.969 0.007
0.005 0.008 0.004 0.007 0.236 0.230 0.213
22 11.175 0.301 0.315 1.976 1.977 1.966 1.968 1.975 0.003
0.006 0.009 0.008 0.005 0.202 0.232 0.231
23 11.171 0.333 0.294 1.982 1.963 1.965 1.980 1.970 0.006
0.008 0.009 0.008 0.004 0.224 0.230 0.195
24 11.215 0.380 0.231 1.971 1.983 1.976 1.978 1.974 0.005
0.004 0.008 0.006 0.006 0.201 0.236 0.256
37 11.196 0.386 0.208 1.978 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.227
38 11.215 0.371 0.224 1.978 1.979 1.975 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.232 0.236 0.238
39 11.170 0.338 0.233 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.227
40 11.233 0.434 0.186 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
41 11.169 0.338 0.232 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.227
42 11.234 0.436 0.185 1.977 1.980 1.977 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.233 0.226 0.236
43 11.193 0.378 0.214 1.977 1.979 1.974 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.223 0.228 0.235
44 11.218 0.373 0.225 1.978 1.978 1.974 1.979 1.977 0.005
0.006 0.007 0.005 0.005 0.239 0.236 0.232
45 11.218 0.390 0.214 1.978 1.980 1.976 1.977 1.977 0.005
0.005 0.007 0.006 0.006 0.227 0.232 0.240
46 11.174 0.335 0.237 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.228
47 11.196 0.385 0.210 1.977 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.235
48 11.218 0.374 0.224 1.977 1.978 1.974 1.979 1.977 0.005
0.006 0.006 0.005 0.005 0.239 0.236 0.232
61 11.159 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.226 0.230
62 11.176 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.234 0.233
63 11.177 0.331 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
64 11.158 0.317 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
65 11.178 0.333 0.236 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.231
66 11.159 0.318 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.227 0.231
67 11.167 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.227
68 11.180 0.349 0.226 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
70 11.179 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.230
71 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.228
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.196 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 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
* Maximum dynamic memory allocated = 374 MB
outcoor: Relaxed atomic coordinates (fractional):
0.46411310 0.42632905 0.37960500 2 1 O
0.49038772 0.91134731 0.37987020 2 2 O
0.97298149 0.18141414 0.38208041 2 3 O
0.98429876 0.65903135 0.38249960 2 4 O
0.66659020 0.17921321 0.38226835 2 5 O
0.65129810 0.65932448 0.38260823 2 6 O
0.81734639 0.39497600 0.38424286 2 7 O
0.81992906 0.92221224 0.38250028 2 8 O
0.17321554 0.42707655 0.38002200 2 9 O
0.14847538 0.91185986 0.38025184 2 10 O
0.31841149 0.16204004 0.38279179 2 11 O
0.31818378 0.65207167 0.37923391 2 12 O
0.62970024 0.34801697 0.36472434 3 13 Zn
0.66033296 0.82915505 0.37190772 3 14 Zn
1.00549018 0.35535042 0.36506765 3 15 Zn
0.98030963 0.82925629 0.37192486 3 16 Zn
0.31765656 0.30129317 0.36152811 3 17 Zn
0.31866938 0.83951816 0.36985280 3 18 Zn
0.48451215 0.07751854 0.37153780 3 19 Zn
0.50595495 0.61566863 0.35923326 3 20 Zn
0.15117028 0.07796642 0.37163300 3 21 Zn
0.13028909 0.61554798 0.35930021 3 22 Zn
0.81768101 0.05909833 0.36038330 3 23 Zn
0.81751732 0.58690962 0.36970987 3 24 Zn
0.64897714 0.33163372 0.32428671 2 25 O
0.65339606 0.82994291 0.32549920 2 26 O
0.98629745 0.33301972 0.32466469 2 27 O
0.98263999 0.83035701 0.32554851 2 28 O
0.31752289 0.32761321 0.32166810 2 29 O
0.31779770 0.82885369 0.32574882 2 30 O
0.48549619 0.08314792 0.32616697 2 31 O
0.48604421 0.58437259 0.31998795 2 32 O
0.15059934 0.08282578 0.32629205 2 33 O
0.14956755 0.58431683 0.32004431 2 34 O
0.81741998 0.08669328 0.32075518 2 35 O
0.81753489 0.57776931 0.32564238 2 36 O
0.81769037 0.41387760 0.30931654 3 37 Zn
0.81784739 0.91156286 0.30941379 3 38 Zn
0.15121599 0.41353277 0.30841399 3 39 Zn
0.15022467 0.91295865 0.31139631 3 40 Zn
0.48405067 0.41354739 0.30848263 3 41 Zn
0.48550835 0.91291362 0.31149167 3 42 Zn
0.64210359 0.16316193 0.30788098 3 43 Zn
0.66118099 0.67063968 0.30784714 3 44 Zn
0.31776206 0.15358359 0.30872509 3 45 Zn
0.31773625 0.67180048 0.30724950 3 46 Zn
0.99327842 0.16364630 0.30867790 3 47 Zn
0.97428883 0.67070308 0.30819238 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
0.31929548 0.50405299 0.38938212 1 133 Al
0.81960636 0.24297088 0.39365078 1 134 Al
coxmol: Writing XMOL coordinates into file pos-4.xyz
coceri: Writing CERIUS coordinates into file pos-4.xtl
Writing WFSX for COOP/COHP in pos-4.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 5
Number of Spins = 1
Number of basis orbs = 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 -23.48 -23.47 -23.42 -23.41 -23.41 -23.31 -23.30 -23.29 -22.82 -22.77
-22.64 -22.58 -22.55 -22.44 -22.34 -22.30 -22.27 -22.23 -22.20 -22.18
-22.14 -22.12 -22.08 -22.06 -22.05 -22.00 -21.99 -21.94 -21.94 -21.91
-21.89 -21.87 -21.83 -21.82 -21.80 -21.77 -21.76 -21.74 -21.74 -21.72
-21.72 -21.70 -21.68 -21.66 -21.66 -21.65 -21.63 -21.63 -21.61 -21.58
-21.57 -21.55 -21.55 -21.54 -21.53 -21.52 -21.52 -21.51 -21.45 -21.36
-21.34 -21.30 -21.21 -21.03 -20.77 -20.65 -12.20 -12.00 -11.93 -11.82
-11.80 -11.78 -11.77 -11.71 -11.65 -11.58 -11.47 -11.42 -11.36 -11.30
-11.28 -11.24 -11.22 -11.22 -11.20 -11.17 -11.14 -11.12 -11.11 -11.08
-11.04 -11.00 -10.98 -10.95 -10.93 -10.92 -10.89 -10.87 -10.85 -10.85
-10.84 -10.84 -10.83 -10.82 -10.81 -10.80 -10.79 -10.78 -10.77 -10.77
-10.77 -10.76 -10.75 -10.75 -10.74 -10.73 -10.72 -10.72 -10.71 -10.70
-10.70 -10.69 -10.69 -10.68 -10.67 -10.67 -10.66 -10.66 -10.65 -10.65
-10.64 -10.64 -10.63 -10.62 -10.62 -10.61 -10.61 -10.60 -10.60 -10.58
-10.58 -10.58 -10.57 -10.56 -10.56 -10.55 -10.55 -10.54 -10.54 -10.54
-10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49 -10.48 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.44 -10.44 -10.44 -10.43
-10.43 -10.42 -10.42 -10.41 -10.41 -10.41 -10.40 -10.40 -10.39 -10.38
-10.38 -10.37 -10.36 -10.36 -10.35 -10.35 -10.35 -10.34 -10.34 -10.33
-10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.29 -10.29 -10.28 -10.28
-10.27 -10.27 -10.26 -10.26 -10.25 -10.24 -10.23 -10.23 -10.22 -10.22
-10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16 -10.15
-10.14 -10.13 -10.12 -10.12 -10.11 -10.11 -10.10 -10.09 -10.08 -10.08
-10.07 -10.07 -10.05 -10.05 -10.03 -10.02 -10.02 -10.01 -10.01 -10.00
-10.00 -9.99 -9.99 -9.98 -9.98 -9.98 -9.97 -9.96 -9.95 -9.95
-9.94 -9.94 -9.93 -9.92 -9.90 -9.89 -9.89 -9.88 -9.87 -9.87
-9.87 -9.86 -9.85 -9.85 -9.84 -9.83 -9.83 -9.81 -9.81 -9.80
-9.79 -9.79 -9.78 -9.78 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76
-9.75 -9.75 -9.74 -9.74 -9.74 -9.73 -9.72 -9.72 -9.72 -9.71
-9.70 -9.70 -9.69 -9.69 -9.68 -9.68 -9.68 -9.68 -9.66 -9.66
-9.66 -9.65 -9.65 -9.65 -9.65 -9.64 -9.64 -9.63 -9.63 -9.63
-9.63 -9.62 -9.61 -9.61 -9.61 -9.61 -9.61 -9.60 -9.60 -9.59
-9.59 -9.58 -9.58 -9.58 -9.58 -9.57 -9.56 -9.56 -9.55 -9.54
-9.53 -9.52 -9.52 -9.51 -9.51 -9.50 -9.49 -9.49 -9.48 -9.47
-9.47 -9.47 -9.46 -9.46 -9.45 -9.44 -9.43 -9.42 -9.42 -9.41
-9.40 -9.40 -9.39 -9.39 -9.38 -9.38 -9.36 -9.35 -9.35 -9.33
-9.31 -9.30 -9.29 -9.27 -9.27 -9.26 -9.25 -9.23 -9.22 -9.20
-9.17 -9.14 -9.14 -9.09 -9.07 -9.05 -9.04 -8.99 -8.97 -8.95
-8.94 -8.92 -8.89 -8.85 -8.79 -8.76 -8.76 -8.75 -8.72 -8.69
-8.68 -8.64 -8.61 -8.60 -8.59 -8.56 -8.56 -8.54 -8.51 -8.48
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-8.18 -8.13 -8.10 -8.04 -8.02 -8.00 -7.95 -7.91 -7.87 -7.87
-7.86 -7.82 -7.79 -7.75 -7.73 -7.69 -7.67 -7.66 -7.65 -7.61
-7.61 -7.58 -7.55 -7.53 -7.51 -7.50 -7.47 -7.44 -7.39 -7.38
-7.35 -7.30 -7.29 -7.27 -7.23 -7.22 -7.21 -7.20 -7.17 -7.15
-7.15 -7.12 -7.10 -7.06 -7.05 -7.03 -7.03 -7.00 -6.97 -6.94
-6.94 -6.91 -6.88 -6.86 -6.84 -6.83 -6.80 -6.80 -6.77 -6.76
-6.74 -6.72 -6.70 -6.66 -6.66 -6.63 -6.61 -6.60 -6.58 -6.57
-6.56 -6.51 -6.49 -6.47 -6.46 -6.44 -6.43 -6.42 -6.41 -6.39
-6.37 -6.36 -6.33 -6.32 -6.30 -6.30 -6.28 -6.27 -6.26 -6.24
-6.22 -6.20 -6.19 -6.18 -6.14 -6.13 -6.10 -6.09 -6.09 -6.06
-6.04 -6.02 -6.01 -6.00 -5.94 -5.92 -5.91 -5.88 -5.88 -5.86
-5.86 -5.80 -5.78 -5.78 -5.77 -5.76 -5.74 -5.73 -5.71 -5.67
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-5.50 -5.48 -5.43 -5.43 -5.41 -5.40 -5.36 -5.32 -5.27 -5.27
-5.25 -5.24 -5.23 -5.19 -5.19 -5.14 -5.12 -5.12 -5.10 -4.97
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-0.26 -0.16 -0.12 0.07 0.14 0.22 0.34 0.46 0.47 0.50
0.60 0.62 0.67 0.75 0.88 0.90 0.93 0.98 1.01 1.10
1.17 1.21 1.36 1.38 1.43 1.45 1.55 1.59 1.66 1.71
1.74 1.78 1.79 1.83 1.87 1.90 1.98 2.01 2.02 2.06
2.11 2.24 2.30 2.37 2.39 2.43 2.50 2.56 2.61 2.62
2.78 2.82 2.83 2.93 2.98 2.99 3.03 3.06 3.15 3.18
3.23 3.24 3.33 3.37 3.42 3.45 3.48 3.49 3.54 3.59
3.65 3.67 3.71 3.76 3.79 3.84 3.86 3.95 3.96 4.00
4.01 4.10 4.13 4.14 4.17 4.20 4.30 4.35 4.38 4.40
4.43 4.49 4.56 4.62 4.68 4.75 4.80 4.82 4.92 4.95
5.01 5.03 5.09 5.14 5.16 5.20 5.28 5.35 5.40 5.47
5.49 5.51 5.53 5.59 5.62 5.64 5.65 5.72 5.82 5.84
5.90 5.93 6.04 6.09 6.16 6.18 6.22 6.31 6.33 6.35
6.40 6.45 6.46 6.52 6.54 6.58 6.60 6.70 6.75 6.84
6.85 6.89 6.92 6.93 6.99 7.14 7.20 7.28 7.32 7.37
7.41 7.42 7.49 7.55 7.60 7.63 7.65 7.76 7.80 7.86
7.88 7.91 7.97 8.00 8.03 8.19 8.25 8.30 8.35 8.38
8.41 8.49 8.53 8.56 8.61 8.63 8.69 8.74 8.76 8.80
8.83 8.84 8.86 8.87 8.91 8.94 8.96 9.00 9.06 9.07
9.11 9.15 9.17 9.18 9.24 9.25 9.28 9.34 9.37 9.40
9.48 9.50 9.53 9.56 9.59 9.61 9.63 9.68 9.73 9.77
9.81 9.82 9.84 9.89 9.92 9.96 9.97 9.98 10.02 10.10
10.15 10.19 10.23 10.25 10.29 10.31 10.42 10.46 10.48 10.51
10.55 10.56 10.62 10.75 10.79 10.84 10.90 10.92 10.97 11.11
11.19 11.21 11.36 11.47 11.53 11.71 11.88 11.90 12.00 12.01
12.27 12.46 12.53 12.70 12.72 13.10 13.63 14.28 14.41 14.47
15.05 15.11 15.21 15.80 16.03 16.14 16.38 16.47 16.49 16.71
16.85 16.90 17.07 17.28 17.69 17.89 18.07 18.18 18.49 18.69
18.72 19.09 19.20 19.46 19.69 19.77 20.14 20.22 20.29 20.41
20.64 20.68 20.74 20.82 21.09 21.16 21.23 21.30 21.41 21.73
21.84 21.84 21.99 22.08 22.21 22.30 22.58 22.76 22.84 23.31
23.34 23.52 23.75 23.90 24.00 24.06 24.31 24.41 24.48 24.80
24.85 24.95 25.30 25.37 25.52 25.65 25.89 26.02 26.14 26.45
26.65 26.69 26.81 26.95 27.37 27.47 27.74 27.86 28.04 28.11
28.18 28.38 28.45 28.52 28.55 28.61 28.67 28.76 28.78 28.78
28.83 28.89 28.94 29.09 29.11 29.21 29.27 29.36 29.46 29.47
29.55 29.61 29.65 29.66 29.68 29.77 29.87 29.88 29.94 30.02
30.04 30.10 30.15 30.24 30.25 30.30 30.32 30.36 30.38 30.41
30.53 30.57 30.59 30.64 30.70 30.74 30.76 30.81 30.82 30.90
30.94 30.96 31.00 31.02 31.07 31.09 31.10 31.14 31.19 31.19
31.21 31.25 31.30 31.32 31.36 31.37 31.43 31.50 31.52 31.56
31.62 31.65 31.68 31.74 31.80 31.83 31.86 31.89 31.90 31.94
31.98 32.01 32.05 32.06 32.10 32.12 32.17 32.18 32.20 32.24
32.25 32.29 32.33 32.38 32.39 32.40 32.44 32.46 32.48 32.53
32.55 32.57 32.60 32.62 32.64 32.65 32.67 32.72 32.77 32.81
32.83 32.86 32.88 32.91 32.94 32.98 33.02 33.04 33.07 33.10
33.11 33.16 33.18 33.19 33.21 33.22 33.29 33.30 33.34 33.36
33.38 33.39 33.43 33.45 33.46 33.47 33.51 33.56 33.58 33.62
33.64 33.67 33.69 33.72 33.74 33.78 33.78 33.85 33.89 33.91
33.91 33.96 33.98 34.01 34.06 34.11 34.13 34.13 34.14 34.20
34.23 34.25 34.27 34.30 34.35 34.38 34.39 34.43 34.46 34.55
34.58 34.60 34.62 34.65 34.66 34.68 34.69 34.70 34.75 34.76
34.81 34.88 34.92 34.96 34.98 35.01 35.05 35.10 35.13 35.15
35.16 35.19 35.20 35.23 35.26 35.29 35.30 35.37 35.38 35.40
35.42 35.44 35.48 35.52 35.56 35.59 35.61 35.63 35.66 35.69
35.71 35.74 35.83 35.85 35.87 35.91 35.93 35.95 36.00 36.05
36.06 36.09 36.14 36.18 36.21 36.24 36.29 36.33 36.39 36.41
36.47 36.49 36.53 36.55 36.57 36.59 36.61 36.66 36.71 36.75
36.79 36.90 36.97 37.02 37.24 37.30 37.33 37.42 37.55 37.66
37.68 37.70 37.91 37.98 38.22 38.32 38.33 38.33 38.35 38.45
38.54 38.58 38.68 38.89 38.92 38.94 39.01 39.10 39.18 39.20
39.29 39.43 39.70 39.75 39.78 39.96 39.97 40.05 40.09 40.13
40.22 40.38 40.51 40.57 40.82 41.00 41.15 41.44 41.52 41.59
41.74 41.83 41.85 42.05 42.17 42.23 42.27 42.46 42.68 42.76
42.85 43.03 43.09 43.17 43.31 43.35 43.45 43.53 43.64 43.79
43.82 43.95 44.00 44.21 44.30 44.41 44.48 44.62 44.72 44.77
44.83 44.98 45.03 45.04 45.16 45.25 45.32 45.48 45.60 45.65
45.66 45.87 45.97 45.99 46.04 46.12 46.16 46.18 46.29 46.38
46.47 46.49 46.57 46.70 46.76 46.81 46.87 46.96 46.97 47.07
47.08 47.12 47.21 47.24 47.35 47.40 47.43 47.49 47.51 47.59
47.61 47.68 47.69 47.76 47.81 47.89 47.96 48.02 48.12 48.14
48.25 48.29 48.36 48.41 48.44 48.49 48.56 48.59 48.63 48.69
48.73 48.80 48.84 48.88 48.93 48.95 49.01 49.06 49.09 49.17
49.23 49.31 49.36 49.43 49.53 49.55 49.60 49.67 49.72 49.76
49.81 49.83 49.89 49.95 49.97 50.00 50.13 50.15 50.21 50.23
50.26 50.30 50.39 50.42 50.47 50.50 50.60 50.62 50.64 50.71
50.73 50.79 50.81 50.83 50.92 50.93 50.98 51.05 51.07 51.12
51.16 51.24 51.27 51.36 51.40 51.44 51.51 51.53 51.59 51.63
51.64 51.74 51.81 51.85 51.86 51.90 52.00 52.02 52.06 52.15
52.22 52.25 52.29 52.37 52.42 52.50 52.60 52.64 52.70 52.77
52.84 52.85 52.89 52.98 53.05 53.07 53.16 53.21 53.32 53.35
53.39 53.48 53.52 53.59 53.61 53.71 53.76 53.85 53.87 53.97
54.00 54.06 54.14 54.21 54.25 54.30 54.35 54.39 54.41 54.46
54.55 54.60 54.67 54.72 54.79 54.82 54.82 54.89 54.91 54.96
55.07 55.14 55.19 55.28 55.37 55.50 55.53 55.65 55.69 55.92
55.98 56.28 56.38 56.44 56.49 56.53 56.62 56.73 57.28 57.33
57.49 57.56 57.72 57.91 58.12 58.19 58.42 58.48 58.57 58.59
58.63 58.67 58.85 58.88 58.94 58.96 59.19 59.24 59.34 59.47
59.56 59.66 59.74 59.80 59.97 60.07 60.23 60.47 60.70 61.03
61.05 61.16 61.34 61.54 61.60 61.80 62.23 62.42 62.57 62.69
62.88 63.06 63.16 63.24 63.53 63.60 63.91 64.05 64.52 64.89
64.94 65.13 65.32 65.40 65.84 66.02 66.16 66.29 66.41 66.50
67.00 67.67 67.75 67.94 68.12 68.40 69.12 69.49 82.78 83.50
83.64 83.65 84.22 84.66 98.20 98.61 99.04 99.16 100.49 100.65
100.82 101.27 101.56 101.72 101.78 101.84 101.93 102.07 102.33 102.39
102.52 102.76 102.90 103.01 103.10 103.42 103.43 103.52 103.69 103.72
103.96 104.06 104.20 104.36 104.39 104.44 104.57 104.78 104.80 104.89
104.96 105.13 105.16 105.26 105.41 105.42 105.48 105.67 105.72 105.87
105.97 106.00 106.14 106.19 106.22 106.29 106.32 106.51 106.56 106.63
106.81 106.87 106.98 107.06 107.11 107.18 107.24 107.37 107.49 107.57
107.66 107.73 107.79 107.91 108.07 108.09 108.27 108.32 108.37 108.47
108.52 108.67 108.78 108.90 108.96 109.04 109.21 109.32 109.46 109.54
109.58 109.77 109.80 109.83 109.92 110.15 110.16 110.28 110.33 110.39
110.46 110.49 110.55 110.62 110.78 110.85 110.93 111.11 111.16 111.26
111.40 111.48 111.56 111.59 111.63 111.72 111.77 111.90 111.99 112.19
112.26 112.35 112.47 112.57 112.63 112.70 112.83 112.90 113.04 113.32
113.36 113.59 113.68 113.76 113.81 114.05 114.35 115.21 115.24 115.25
115.52 115.63 116.19 116.49 116.55 116.75 117.30 117.57 117.64 117.84
117.99 118.22 118.47 118.77 118.85 118.93 119.09 119.18 119.23 119.34
119.43 119.45 119.57 119.63 119.77 119.87 120.03 120.06 120.21 120.30
120.39 120.53 120.68 120.71 120.97 121.09 121.12 121.20 121.25 121.42
121.48 121.64 121.73 121.98 122.03 122.15 122.22 122.43 122.53 122.69
122.80 122.84 122.97 123.06 123.14 123.26 123.30 123.41 123.45 123.58
123.65 123.71 123.89 123.97 124.06 124.17 124.20 124.32 124.46 124.58
124.71 124.79 124.89 124.89 125.00 125.11 125.17 125.33 125.42 125.45
125.55 125.64 125.67 125.76 125.86 126.01 126.10 126.15 126.17 126.24
126.29 126.35 126.43 126.47 126.53 126.62 126.66 126.70 126.78 126.84
126.86 127.00 127.03 127.07 127.26 127.31 127.32 127.39 127.43 127.48
127.59 127.63 127.69 127.84 127.88 127.94 128.06 128.17 128.32 128.35
128.44 128.49 128.58 128.63 128.65 128.72 128.77 128.88 128.94 129.08
129.23 129.30 129.39 129.56 129.66 129.69 129.74 129.76 129.84 129.95
130.04 130.12 130.34 130.40 130.56 130.73 130.79 130.96 131.23 131.27
131.54 131.55 131.57 131.62 131.75 131.79 131.87 132.00 132.09 132.31
132.42 132.91 133.54 135.57
2 1 -23.50 -23.49 -23.42 -23.35 -23.35 -23.35 -23.35 -23.27 -22.82 -22.79
-22.64 -22.60 -22.58 -22.38 -22.36 -22.31 -22.29 -22.23 -22.18 -22.16
-22.15 -22.12 -22.10 -22.08 -22.00 -21.98 -21.97 -21.96 -21.95 -21.91
-21.88 -21.87 -21.84 -21.83 -21.79 -21.79 -21.77 -21.75 -21.74 -21.73
-21.72 -21.69 -21.66 -21.66 -21.64 -21.64 -21.63 -21.62 -21.61 -21.59
-21.59 -21.55 -21.55 -21.54 -21.54 -21.54 -21.50 -21.50 -21.44 -21.36
-21.33 -21.30 -21.21 -21.03 -20.75 -20.66 -12.22 -12.02 -11.85 -11.85
-11.82 -11.79 -11.73 -11.73 -11.63 -11.55 -11.48 -11.40 -11.35 -11.33
-11.30 -11.24 -11.23 -11.21 -11.18 -11.17 -11.14 -11.14 -11.11 -11.08
-11.06 -11.02 -11.00 -10.96 -10.91 -10.91 -10.90 -10.88 -10.88 -10.87
-10.86 -10.85 -10.84 -10.83 -10.82 -10.81 -10.80 -10.78 -10.78 -10.78
-10.76 -10.76 -10.76 -10.76 -10.75 -10.75 -10.73 -10.73 -10.71 -10.71
-10.71 -10.68 -10.67 -10.67 -10.67 -10.67 -10.66 -10.66 -10.66 -10.65
-10.65 -10.64 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.59 -10.58
-10.57 -10.56 -10.55 -10.55 -10.54 -10.54 -10.54 -10.53 -10.53 -10.53
-10.52 -10.52 -10.51 -10.50 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.44 -10.43 -10.43 -10.42
-10.42 -10.41 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38
-10.38 -10.37 -10.36 -10.36 -10.36 -10.36 -10.34 -10.33 -10.33 -10.32
-10.31 -10.31 -10.31 -10.31 -10.30 -10.30 -10.29 -10.28 -10.28 -10.27
-10.25 -10.25 -10.25 -10.25 -10.24 -10.23 -10.23 -10.22 -10.21 -10.21
-10.21 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.16 -10.15
-10.15 -10.14 -10.14 -10.13 -10.12 -10.11 -10.11 -10.10 -10.09 -10.08
-10.07 -10.05 -10.05 -10.04 -10.04 -10.03 -10.02 -10.02 -10.02 -10.01
-10.00 -10.00 -9.99 -9.97 -9.97 -9.96 -9.96 -9.94 -9.94 -9.92
-9.91 -9.91 -9.91 -9.91 -9.90 -9.90 -9.90 -9.89 -9.89 -9.87
-9.87 -9.86 -9.85 -9.85 -9.84 -9.82 -9.82 -9.81 -9.81 -9.80
-9.80 -9.79 -9.79 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76 -9.76
-9.75 -9.75 -9.75 -9.74 -9.73 -9.72 -9.72 -9.72 -9.71 -9.70
-9.70 -9.70 -9.69 -9.69 -9.69 -9.69 -9.68 -9.68 -9.67 -9.67
-9.66 -9.66 -9.66 -9.66 -9.65 -9.65 -9.64 -9.64 -9.64 -9.63
-9.62 -9.62 -9.62 -9.61 -9.61 -9.60 -9.60 -9.60 -9.60 -9.59
-9.59 -9.59 -9.58 -9.57 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55
-9.54 -9.53 -9.53 -9.52 -9.52 -9.51 -9.50 -9.49 -9.48 -9.48
-9.47 -9.47 -9.46 -9.46 -9.44 -9.44 -9.43 -9.43 -9.42 -9.42
-9.40 -9.40 -9.40 -9.39 -9.39 -9.37 -9.37 -9.35 -9.34 -9.33
-9.31 -9.30 -9.29 -9.29 -9.28 -9.27 -9.26 -9.25 -9.24 -9.18
-9.14 -9.13 -9.12 -9.05 -9.04 -9.04 -9.03 -9.00 -8.98 -8.94
-8.88 -8.86 -8.86 -8.82 -8.79 -8.76 -8.71 -8.66 -8.66 -8.62
-8.62 -8.61 -8.59 -8.58 -8.56 -8.54 -8.53 -8.52 -8.50 -8.46
-8.44 -8.44 -8.42 -8.39 -8.36 -8.35 -8.33 -8.31 -8.27 -8.26
-8.23 -8.22 -8.19 -8.16 -8.14 -8.09 -8.05 -8.03 -7.99 -7.96
-7.89 -7.85 -7.81 -7.80 -7.78 -7.70 -7.69 -7.68 -7.64 -7.63
-7.60 -7.57 -7.56 -7.51 -7.48 -7.47 -7.45 -7.44 -7.41 -7.40
-7.38 -7.33 -7.32 -7.29 -7.27 -7.27 -7.26 -7.21 -7.20 -7.16
-7.14 -7.14 -7.09 -7.06 -7.01 -7.01 -7.00 -7.00 -6.99 -6.94
-6.91 -6.90 -6.88 -6.86 -6.85 -6.82 -6.81 -6.79 -6.78 -6.76
-6.76 -6.74 -6.72 -6.71 -6.70 -6.67 -6.65 -6.64 -6.62 -6.58
-6.56 -6.56 -6.55 -6.53 -6.49 -6.48 -6.47 -6.44 -6.41 -6.41
-6.39 -6.34 -6.33 -6.32 -6.32 -6.29 -6.28 -6.24 -6.24 -6.23
-6.20 -6.19 -6.19 -6.16 -6.15 -6.13 -6.11 -6.11 -6.06 -6.05
-6.04 -6.03 -5.97 -5.97 -5.96 -5.90 -5.88 -5.87 -5.85 -5.84
-5.83 -5.81 -5.80 -5.78 -5.77 -5.72 -5.70 -5.69 -5.68 -5.68
-5.62 -5.61 -5.59 -5.59 -5.55 -5.53 -5.51 -5.49 -5.47 -5.46
-5.44 -5.44 -5.43 -5.40 -5.36 -5.36 -5.32 -5.31 -5.27 -5.23
-5.23 -5.21 -5.21 -5.20 -5.16 -5.07 -5.04 -4.97 -4.95 -4.84
-4.80 -4.76 -4.74 -4.58 -3.75 -3.07 -2.58 -2.26 -1.50 -1.48
-1.42 -1.19 -1.08 -0.90 -0.78 -0.65 -0.59 -0.55 -0.43 -0.38
-0.23 -0.11 -0.07 -0.01 0.07 0.12 0.17 0.27 0.28 0.35
0.36 0.41 0.55 0.57 0.71 0.76 0.80 0.90 1.01 1.05
1.08 1.14 1.22 1.26 1.28 1.31 1.43 1.52 1.58 1.67
1.79 1.83 1.86 1.91 2.07 2.08 2.09 2.14 2.17 2.28
2.29 2.34 2.44 2.58 2.72 2.73 2.82 2.84 2.86 2.91
2.95 2.95 3.01 3.02 3.03 3.14 3.15 3.21 3.26 3.29
3.30 3.30 3.38 3.41 3.47 3.50 3.55 3.55 3.65 3.67
3.69 3.74 3.80 3.81 3.82 3.84 3.96 3.98 4.00 4.01
4.03 4.05 4.09 4.12 4.13 4.15 4.18 4.22 4.23 4.25
4.34 4.38 4.38 4.39 4.45 4.46 4.50 4.64 4.66 4.68
4.69 4.74 4.87 4.89 5.02 5.10 5.14 5.14 5.21 5.24
5.28 5.29 5.34 5.47 5.52 5.53 5.60 5.60 5.70 5.76
5.78 5.81 5.87 5.91 6.07 6.07 6.10 6.17 6.21 6.22
6.31 6.31 6.38 6.45 6.48 6.58 6.60 6.69 6.70 6.79
6.92 6.93 6.98 7.03 7.04 7.15 7.17 7.26 7.36 7.39
7.43 7.50 7.52 7.54 7.61 7.65 7.75 7.75 7.92 7.98
8.01 8.04 8.08 8.16 8.20 8.23 8.30 8.34 8.39 8.41
8.56 8.57 8.60 8.70 8.75 8.78 8.80 8.84 8.87 8.94
8.95 9.02 9.05 9.12 9.14 9.15 9.18 9.20 9.23 9.24
9.27 9.28 9.30 9.31 9.34 9.39 9.42 9.43 9.48 9.51
9.53 9.60 9.63 9.68 9.69 9.71 9.73 9.76 9.77 9.81
9.86 9.91 9.94 9.95 9.97 10.04 10.07 10.08 10.13 10.17
10.21 10.25 10.26 10.30 10.36 10.36 10.42 10.44 10.45 10.53
10.57 10.58 10.66 10.78 10.82 10.91 10.92 10.93 10.95 11.12
11.20 11.23 11.24 11.26 11.27 11.40 11.60 11.68 11.93 12.07
12.39 12.39 12.85 12.86 12.86 12.87 13.57 14.16 14.41 14.46
15.14 15.27 15.66 15.66 15.90 16.08 16.08 16.39 16.80 16.84
16.89 17.05 17.07 17.21 17.39 17.49 17.97 18.01 18.34 18.56
18.63 18.80 18.88 19.21 19.31 19.39 19.47 19.66 19.94 20.06
20.26 20.33 20.35 20.48 20.64 20.81 20.92 21.19 21.40 21.46
21.61 21.76 21.83 22.03 22.25 22.28 22.53 22.56 22.69 22.94
23.03 23.15 23.36 23.45 23.48 23.52 23.64 23.83 24.00 24.49
24.54 24.64 24.80 24.92 24.93 25.29 25.76 25.82 26.04 26.12
26.23 26.48 26.52 26.86 27.23 27.53 27.57 27.88 27.91 28.04
28.10 28.36 28.45 28.56 28.74 28.80 28.84 28.91 28.93 29.02
29.03 29.10 29.13 29.22 29.25 29.25 29.28 29.33 29.39 29.43
29.57 29.61 29.70 29.84 29.86 29.87 29.98 30.00 30.03 30.10
30.11 30.20 30.31 30.37 30.40 30.42 30.52 30.54 30.57 30.62
30.63 30.66 30.74 30.75 30.78 30.81 30.86 30.87 30.88 30.93
30.99 31.00 31.02 31.06 31.11 31.12 31.13 31.21 31.27 31.27
31.31 31.32 31.36 31.40 31.45 31.46 31.55 31.56 31.59 31.66
31.71 31.73 31.79 31.80 31.85 31.86 31.87 31.95 32.01 32.03
32.06 32.07 32.14 32.16 32.19 32.20 32.26 32.31 32.32 32.33
32.34 32.35 32.39 32.40 32.44 32.46 32.48 32.52 32.55 32.56
32.66 32.67 32.72 32.74 32.76 32.82 32.82 32.84 32.85 32.88
32.92 32.94 32.95 32.98 33.00 33.02 33.07 33.08 33.10 33.13
33.16 33.17 33.20 33.22 33.24 33.25 33.31 33.34 33.36 33.40
33.41 33.50 33.53 33.56 33.58 33.60 33.61 33.64 33.66 33.70
33.72 33.76 33.77 33.79 33.86 33.89 33.93 33.94 33.99 34.03
34.03 34.04 34.06 34.13 34.14 34.19 34.20 34.22 34.24 34.27
34.29 34.32 34.33 34.35 34.37 34.40 34.42 34.43 34.44 34.48
34.51 34.54 34.61 34.62 34.63 34.67 34.71 34.73 34.77 34.78
34.79 34.82 34.84 34.84 34.88 34.89 34.96 35.00 35.01 35.07
35.09 35.11 35.14 35.16 35.17 35.20 35.22 35.24 35.26 35.30
35.32 35.34 35.35 35.36 35.42 35.44 35.47 35.50 35.51 35.57
35.62 35.62 35.69 35.72 35.80 35.87 35.89 35.89 35.91 35.92
35.96 35.97 36.02 36.07 36.08 36.10 36.12 36.15 36.18 36.20
36.25 36.28 36.30 36.35 36.36 36.38 36.54 36.59 36.66 36.76
36.81 36.83 36.95 37.05 37.07 37.22 37.31 37.47 37.48 37.59
37.65 37.92 38.03 38.19 38.22 38.27 38.36 38.39 38.48 38.59
38.64 38.75 38.77 38.78 38.89 39.03 39.08 39.09 39.17 39.28
39.39 39.52 39.65 39.73 39.81 40.07 40.09 40.11 40.34 40.34
40.50 40.73 40.79 40.86 41.02 41.10 41.12 41.29 41.45 41.55
41.64 41.82 41.83 41.88 41.98 42.16 42.21 42.27 42.45 42.59
42.71 42.97 43.05 43.07 43.24 43.37 43.48 43.69 43.72 43.76
43.97 44.00 44.15 44.21 44.26 44.31 44.45 44.56 44.59 44.76
44.77 44.97 45.04 45.16 45.33 45.49 45.58 45.66 45.67 45.77
45.81 45.85 45.90 45.93 45.96 46.06 46.08 46.25 46.35 46.50
46.55 46.66 46.71 46.73 46.81 46.84 46.87 46.93 46.99 47.04
47.06 47.12 47.19 47.30 47.36 47.39 47.40 47.47 47.54 47.63
47.65 47.76 47.78 47.80 47.84 47.90 47.99 48.06 48.13 48.14
48.21 48.32 48.44 48.45 48.48 48.57 48.63 48.68 48.72 48.75
48.86 48.89 48.96 48.97 49.02 49.07 49.13 49.21 49.24 49.29
49.34 49.34 49.46 49.50 49.57 49.57 49.60 49.64 49.72 49.77
49.87 49.87 50.00 50.05 50.09 50.10 50.13 50.17 50.25 50.27
50.34 50.39 50.42 50.50 50.58 50.61 50.63 50.67 50.74 50.79
50.90 50.90 50.95 51.03 51.05 51.06 51.08 51.16 51.21 51.25
51.29 51.37 51.42 51.48 51.56 51.59 51.63 51.70 51.76 51.78
51.79 51.87 51.93 51.97 51.99 52.02 52.07 52.12 52.17 52.17
52.27 52.29 52.36 52.39 52.46 52.49 52.56 52.58 52.68 52.71
52.76 52.82 52.91 52.93 53.00 53.05 53.05 53.09 53.17 53.23
53.25 53.27 53.35 53.43 53.55 53.56 53.60 53.68 53.79 53.80
53.86 53.95 53.97 54.01 54.09 54.24 54.33 54.35 54.41 54.44
54.49 54.54 54.55 54.67 54.69 54.71 54.75 54.79 54.84 54.86
54.89 54.98 55.05 55.05 55.11 55.20 55.48 55.53 55.59 55.77
55.84 56.05 56.07 56.12 56.12 56.38 56.78 56.89 57.35 57.43
57.52 57.63 57.90 57.99 58.00 58.10 58.22 58.39 58.42 58.42
58.59 58.60 58.63 58.81 58.89 59.16 59.26 59.48 59.57 59.61
59.83 59.96 60.30 60.38 60.64 60.65 60.76 60.95 61.08 61.08
61.19 61.51 61.63 61.73 62.02 62.17 62.35 62.35 62.39 62.43
62.59 62.90 63.10 63.33 63.63 63.74 64.25 64.30 64.40 64.61
65.11 65.27 65.36 65.52 65.59 65.80 66.13 66.72 66.77 66.81
67.14 67.17 67.20 67.76 68.61 68.65 69.07 69.21 82.89 82.90
83.76 84.20 84.20 84.47 98.33 99.73 99.74 99.81 99.97 99.98
100.72 100.86 101.45 101.68 101.75 101.78 101.89 102.10 102.34 102.41
102.42 102.57 102.75 102.77 102.90 103.08 103.12 103.29 103.42 103.74
103.79 103.84 104.05 104.19 104.39 104.42 104.60 104.62 104.70 104.73
104.89 104.94 105.01 105.20 105.24 105.28 105.29 105.39 105.57 105.60
105.78 105.84 106.15 106.20 106.27 106.28 106.31 106.31 106.36 106.49
106.65 106.82 106.96 107.04 107.06 107.13 107.28 107.42 107.52 107.63
107.76 107.79 107.80 107.88 107.95 107.97 108.07 108.09 108.22 108.32
108.43 108.51 108.62 108.80 108.91 108.91 109.00 109.07 109.15 109.27
109.39 109.44 109.58 109.69 109.77 109.87 110.00 110.02 110.14 110.32
110.35 110.38 110.48 110.60 110.66 110.70 110.98 111.07 111.14 111.14
111.53 111.66 111.71 111.77 111.85 111.87 111.91 111.94 112.11 112.15
112.30 112.40 112.46 112.52 112.57 112.79 112.91 113.00 113.25 113.25
113.30 113.48 113.70 114.15 114.24 114.27 114.58 115.31 115.37 115.50
115.60 115.71 115.80 115.80 116.52 116.62 116.98 117.24 117.32 117.48
117.77 118.35 118.39 118.59 118.76 118.84 118.99 119.05 119.05 119.13
119.36 119.49 119.60 119.63 119.71 119.74 119.84 120.00 120.18 120.25
120.41 120.49 120.61 120.85 120.96 120.97 121.10 121.18 121.38 121.43
121.50 121.53 121.78 122.00 122.12 122.14 122.19 122.40 122.54 122.62
122.74 122.77 122.79 123.05 123.07 123.26 123.28 123.40 123.51 123.57
123.76 123.78 123.92 124.01 124.10 124.26 124.32 124.50 124.72 124.75
124.82 124.89 124.96 125.07 125.12 125.17 125.34 125.50 125.65 125.72
125.75 125.76 125.82 125.91 126.01 126.11 126.12 126.19 126.30 126.38
126.44 126.51 126.54 126.63 126.64 126.67 126.69 126.76 126.83 126.87
126.89 126.98 127.18 127.22 127.23 127.27 127.32 127.41 127.46 127.50
127.51 127.57 127.67 127.76 127.92 127.95 128.00 128.02 128.13 128.18
128.25 128.31 128.33 128.39 128.41 128.49 128.63 128.76 128.79 128.86
129.02 129.11 129.42 129.62 129.64 129.78 130.08 130.10 130.31 130.38
130.40 130.47 130.48 130.55 130.88 130.88 131.11 131.14 131.17 131.36
131.38 131.58 131.61 131.61 131.97 132.09 132.17 132.31 132.36 132.41
133.01 133.08 133.40 136.44
3 1 -23.48 -23.47 -23.42 -23.41 -23.41 -23.31 -23.30 -23.29 -22.82 -22.77
-22.64 -22.58 -22.54 -22.44 -22.36 -22.30 -22.29 -22.21 -22.20 -22.19
-22.17 -22.13 -22.08 -22.03 -22.00 -22.00 -21.99 -21.97 -21.94 -21.93
-21.90 -21.87 -21.81 -21.79 -21.78 -21.76 -21.76 -21.75 -21.74 -21.73
-21.72 -21.71 -21.70 -21.69 -21.68 -21.66 -21.63 -21.62 -21.59 -21.56
-21.56 -21.56 -21.55 -21.54 -21.54 -21.53 -21.52 -21.51 -21.45 -21.36
-21.34 -21.30 -21.21 -21.03 -20.77 -20.65 -12.20 -11.95 -11.89 -11.86
-11.82 -11.81 -11.76 -11.72 -11.65 -11.58 -11.47 -11.42 -11.36 -11.30
-11.27 -11.24 -11.22 -11.22 -11.20 -11.17 -11.14 -11.12 -11.10 -11.08
-11.04 -11.00 -10.98 -10.95 -10.93 -10.92 -10.87 -10.87 -10.86 -10.86
-10.85 -10.84 -10.84 -10.82 -10.81 -10.80 -10.78 -10.78 -10.77 -10.77
-10.76 -10.75 -10.75 -10.74 -10.73 -10.72 -10.71 -10.71 -10.70 -10.70
-10.69 -10.69 -10.69 -10.68 -10.67 -10.67 -10.66 -10.66 -10.65 -10.64
-10.64 -10.63 -10.63 -10.62 -10.62 -10.61 -10.60 -10.59 -10.59 -10.59
-10.58 -10.58 -10.57 -10.57 -10.56 -10.56 -10.55 -10.55 -10.54 -10.53
-10.53 -10.53 -10.52 -10.52 -10.51 -10.51 -10.51 -10.50 -10.49 -10.48
-10.47 -10.47 -10.47 -10.46 -10.45 -10.45 -10.45 -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
-10.37 -10.37 -10.36 -10.36 -10.36 -10.35 -10.34 -10.34 -10.33 -10.33
-10.32 -10.32 -10.31 -10.31 -10.30 -10.30 -10.29 -10.29 -10.28 -10.28
-10.27 -10.26 -10.25 -10.25 -10.24 -10.23 -10.23 -10.23 -10.21 -10.21
-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 -10.12 -10.11 -10.11 -10.10 -10.09 -10.08
-10.07 -10.07 -10.06 -10.06 -10.05 -10.05 -10.04 -10.03 -10.03 -10.02
-10.02 -10.01 -10.00 -9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96
-9.95 -9.95 -9.93 -9.92 -9.91 -9.90 -9.90 -9.89 -9.87 -9.87
-9.86 -9.85 -9.85 -9.84 -9.84 -9.83 -9.82 -9.82 -9.81 -9.81
-9.80 -9.79 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76 -9.76 -9.75
-9.75 -9.75 -9.74 -9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.72
-9.71 -9.71 -9.70 -9.69 -9.69 -9.68 -9.68 -9.67 -9.67 -9.67
-9.66 -9.66 -9.65 -9.65 -9.65 -9.64 -9.64 -9.64 -9.64 -9.63
-9.63 -9.62 -9.62 -9.62 -9.62 -9.61 -9.61 -9.60 -9.60 -9.60
-9.59 -9.59 -9.58 -9.58 -9.58 -9.57 -9.56 -9.55 -9.55 -9.54
-9.54 -9.53 -9.52 -9.52 -9.51 -9.51 -9.50 -9.49 -9.48 -9.47
-9.46 -9.46 -9.45 -9.44 -9.44 -9.43 -9.43 -9.41 -9.41 -9.41
-9.40 -9.40 -9.39 -9.38 -9.37 -9.36 -9.36 -9.35 -9.33 -9.32
-9.32 -9.31 -9.30 -9.27 -9.26 -9.25 -9.23 -9.21 -9.18 -9.17
-9.16 -9.14 -9.12 -9.08 -9.07 -9.06 -9.03 -8.99 -8.97 -8.93
-8.90 -8.88 -8.87 -8.83 -8.79 -8.75 -8.74 -8.72 -8.68 -8.67
-8.64 -8.62 -8.60 -8.59 -8.56 -8.54 -8.53 -8.50 -8.47 -8.45
-8.42 -8.41 -8.39 -8.37 -8.34 -8.33 -8.31 -8.26 -8.24 -8.23
-8.21 -8.18 -8.14 -8.12 -8.09 -8.04 -8.00 -7.95 -7.95 -7.92
-7.91 -7.87 -7.84 -7.81 -7.79 -7.75 -7.72 -7.70 -7.65 -7.63
-7.60 -7.57 -7.54 -7.52 -7.49 -7.45 -7.43 -7.40 -7.39 -7.38
-7.35 -7.31 -7.29 -7.26 -7.23 -7.21 -7.20 -7.17 -7.16 -7.14
-7.11 -7.10 -7.07 -7.05 -7.03 -7.01 -6.99 -6.97 -6.95 -6.94
-6.91 -6.88 -6.87 -6.87 -6.84 -6.82 -6.80 -6.78 -6.77 -6.75
-6.74 -6.72 -6.71 -6.69 -6.68 -6.66 -6.64 -6.62 -6.60 -6.57
-6.55 -6.54 -6.52 -6.49 -6.47 -6.46 -6.44 -6.43 -6.40 -6.39
-6.35 -6.34 -6.33 -6.30 -6.28 -6.27 -6.25 -6.23 -6.21 -6.19
-6.17 -6.16 -6.15 -6.12 -6.11 -6.10 -6.08 -6.07 -6.05 -6.04
-6.02 -6.01 -5.99 -5.98 -5.97 -5.94 -5.94 -5.92 -5.89 -5.88
-5.85 -5.85 -5.81 -5.80 -5.78 -5.77 -5.76 -5.75 -5.72 -5.71
-5.70 -5.67 -5.66 -5.65 -5.65 -5.63 -5.61 -5.56 -5.55 -5.52
-5.49 -5.48 -5.45 -5.43 -5.40 -5.37 -5.35 -5.34 -5.31 -5.28
-5.26 -5.23 -5.22 -5.19 -5.19 -5.16 -5.14 -5.10 -5.06 -4.98
-4.94 -4.90 -4.71 -4.68 -3.12 -2.72 -2.50 -2.05 -1.93 -1.80
-1.51 -1.40 -1.31 -1.14 -0.91 -0.82 -0.63 -0.46 -0.33 -0.24
-0.09 0.02 0.15 0.20 0.27 0.31 0.43 0.47 0.56 0.64
0.66 0.69 0.72 0.80 0.84 0.89 0.95 1.01 1.08 1.12
1.16 1.21 1.23 1.29 1.31 1.37 1.46 1.49 1.52 1.56
1.58 1.64 1.67 1.71 1.76 1.87 1.94 2.03 2.08 2.11
2.20 2.24 2.34 2.42 2.49 2.52 2.54 2.57 2.63 2.65
2.73 2.83 2.87 2.89 2.90 2.96 2.98 3.02 3.06 3.10
3.18 3.23 3.25 3.30 3.40 3.43 3.47 3.51 3.58 3.61
3.65 3.72 3.77 3.80 3.82 3.90 3.96 3.99 4.02 4.05
4.12 4.15 4.18 4.22 4.23 4.28 4.30 4.31 4.35 4.37
4.41 4.44 4.46 4.51 4.55 4.58 4.70 4.77 4.82 4.89
4.95 5.02 5.05 5.12 5.13 5.25 5.30 5.35 5.41 5.44
5.50 5.55 5.58 5.61 5.67 5.72 5.77 5.81 5.86 5.89
5.90 5.98 6.03 6.09 6.16 6.20 6.24 6.29 6.31 6.39
6.41 6.46 6.51 6.53 6.60 6.63 6.69 6.76 6.81 6.88
6.91 6.97 6.99 7.01 7.05 7.11 7.14 7.18 7.31 7.33
7.38 7.43 7.47 7.56 7.60 7.62 7.72 7.72 7.79 7.87
7.91 7.97 8.00 8.08 8.09 8.12 8.21 8.27 8.29 8.39
8.40 8.44 8.48 8.52 8.53 8.56 8.59 8.63 8.68 8.73
8.77 8.80 8.87 8.91 8.94 8.96 8.99 9.04 9.07 9.09
9.13 9.16 9.19 9.21 9.22 9.25 9.28 9.32 9.35 9.37
9.43 9.45 9.48 9.49 9.56 9.60 9.63 9.65 9.71 9.76
9.79 9.82 9.87 9.92 9.98 10.00 10.02 10.07 10.10 10.14
10.17 10.23 10.28 10.29 10.33 10.36 10.41 10.46 10.51 10.54
10.58 10.60 10.67 10.70 10.76 10.79 10.90 10.97 11.00 11.04
11.08 11.14 11.22 11.40 11.51 11.73 11.97 11.98 11.99 12.15
12.34 12.48 12.51 12.71 12.72 12.91 13.71 14.31 14.43 14.48
15.09 15.13 15.37 15.67 16.34 16.44 16.46 16.48 16.77 16.86
16.88 17.14 17.23 17.51 17.93 18.10 18.35 18.48 18.57 18.77
18.90 18.96 19.22 19.26 19.37 19.48 19.60 19.83 20.04 20.10
20.29 20.45 20.55 20.73 20.88 21.07 21.12 21.21 21.34 21.39
21.51 21.59 21.71 21.86 21.96 22.10 22.16 22.34 22.55 22.80
22.91 23.22 23.38 23.57 23.70 23.91 24.15 24.31 24.52 24.58
24.67 24.81 24.98 25.13 25.19 25.47 25.60 25.82 25.92 26.20
26.45 26.92 27.15 27.20 27.30 27.37 27.96 28.03 28.07 28.22
28.35 28.40 28.43 28.45 28.53 28.59 28.65 28.70 28.76 28.83
28.86 28.92 29.05 29.13 29.16 29.22 29.29 29.35 29.38 29.50
29.59 29.65 29.70 29.74 29.81 29.90 29.96 30.01 30.05 30.08
30.09 30.13 30.20 30.27 30.34 30.41 30.45 30.47 30.52 30.56
30.62 30.66 30.69 30.75 30.77 30.83 30.85 30.89 30.92 30.95
30.97 31.01 31.05 31.07 31.12 31.17 31.23 31.23 31.29 31.33
31.38 31.39 31.43 31.48 31.49 31.55 31.60 31.60 31.61 31.67
31.70 31.70 31.74 31.77 31.79 31.82 31.84 31.88 31.90 31.95
31.99 32.00 32.05 32.08 32.10 32.13 32.18 32.20 32.24 32.27
32.28 32.32 32.35 32.36 32.39 32.41 32.43 32.45 32.48 32.53
32.56 32.58 32.61 32.65 32.67 32.69 32.73 32.75 32.81 32.82
32.85 32.90 32.92 32.94 32.96 32.99 33.02 33.07 33.10 33.12
33.16 33.17 33.21 33.23 33.24 33.27 33.30 33.33 33.36 33.37
33.42 33.44 33.47 33.48 33.51 33.54 33.56 33.61 33.63 33.66
33.68 33.71 33.74 33.75 33.78 33.79 33.82 33.82 33.88 33.92
33.95 33.98 34.00 34.01 34.05 34.07 34.09 34.10 34.14 34.16
34.21 34.24 34.26 34.29 34.30 34.32 34.38 34.40 34.41 34.45
34.47 34.49 34.51 34.54 34.57 34.61 34.62 34.66 34.71 34.76
34.78 34.81 34.84 34.89 34.93 34.93 35.00 35.04 35.07 35.09
35.13 35.15 35.18 35.23 35.26 35.29 35.30 35.32 35.37 35.39
35.41 35.43 35.45 35.47 35.51 35.53 35.56 35.60 35.65 35.69
35.72 35.74 35.80 35.85 35.89 35.91 35.99 36.02 36.04 36.07
36.10 36.13 36.16 36.17 36.23 36.27 36.33 36.36 36.38 36.46
36.48 36.50 36.54 36.58 36.61 36.64 36.69 36.74 36.76 36.81
36.86 36.91 36.99 37.05 37.09 37.15 37.21 37.39 37.53 37.64
37.70 37.81 37.83 37.91 38.02 38.22 38.26 38.32 38.38 38.47
38.50 38.59 38.76 38.83 38.88 38.94 38.99 39.03 39.11 39.13
39.19 39.26 39.29 39.53 39.68 39.82 39.97 40.04 40.07 40.14
40.25 40.32 40.45 40.56 40.62 40.83 40.91 41.07 41.44 41.60
41.65 41.75 41.86 41.92 42.05 42.15 42.30 42.39 42.54 42.60
42.75 42.82 43.00 43.14 43.29 43.37 43.43 43.57 43.64 43.81
43.90 43.97 44.09 44.23 44.32 44.46 44.55 44.70 44.75 44.86
44.99 45.05 45.21 45.32 45.38 45.43 45.49 45.57 45.63 45.72
45.76 45.87 45.92 45.99 46.04 46.16 46.21 46.28 46.36 46.41
46.44 46.50 46.56 46.62 46.65 46.69 46.78 46.83 46.88 46.92
47.01 47.09 47.15 47.18 47.23 47.35 47.41 47.42 47.49 47.60
47.65 47.68 47.78 47.82 47.85 47.89 47.94 48.01 48.06 48.12
48.19 48.22 48.31 48.35 48.41 48.45 48.52 48.56 48.64 48.69
48.74 48.81 48.86 48.90 48.94 49.02 49.05 49.12 49.19 49.24
49.26 49.34 49.39 49.46 49.52 49.57 49.62 49.66 49.73 49.77
49.79 49.84 49.91 49.96 49.99 50.03 50.04 50.12 50.13 50.22
50.26 50.29 50.31 50.37 50.41 50.45 50.53 50.55 50.58 50.66
50.68 50.74 50.82 50.83 50.89 50.93 50.99 51.02 51.08 51.15
51.16 51.24 51.26 51.32 51.38 51.44 51.48 51.53 51.56 51.58
51.63 51.68 51.73 51.78 51.83 51.87 51.93 51.98 52.08 52.13
52.17 52.23 52.28 52.30 52.39 52.45 52.48 52.60 52.69 52.72
52.81 52.86 52.90 52.99 53.05 53.12 53.14 53.21 53.24 53.31
53.34 53.38 53.47 53.49 53.57 53.66 53.68 53.77 53.83 53.95
54.01 54.03 54.14 54.19 54.25 54.33 54.34 54.37 54.46 54.51
54.54 54.68 54.71 54.80 54.84 54.94 54.98 55.02 55.07 55.20
55.23 55.27 55.32 55.38 55.50 55.52 55.59 55.65 55.76 55.95
56.00 56.09 56.18 56.30 56.37 56.43 56.71 56.79 56.96 57.08
57.19 57.42 57.60 57.75 57.83 57.95 58.05 58.23 58.39 58.55
58.67 58.70 58.79 58.81 58.92 58.99 59.09 59.27 59.36 59.42
59.48 59.51 59.70 59.83 59.91 60.23 60.52 60.67 60.90 61.07
61.10 61.14 61.49 61.83 62.04 62.29 62.51 62.69 62.80 62.95
63.14 63.24 63.44 63.49 63.62 63.81 64.01 64.06 64.45 64.63
64.96 65.15 65.22 65.36 65.73 65.84 66.05 66.52 66.59 66.75
67.38 67.46 67.65 67.80 68.13 68.40 68.98 69.08 83.28 83.53
83.60 83.85 84.14 84.22 98.72 99.14 99.54 99.73 100.09 100.58
100.74 100.99 101.11 101.19 101.38 101.61 101.87 102.04 102.30 102.47
102.54 102.76 102.98 103.02 103.33 103.39 103.62 103.66 103.76 103.91
104.00 104.10 104.15 104.24 104.42 104.49 104.57 104.63 104.81 104.92
105.01 105.13 105.18 105.30 105.39 105.43 105.56 105.65 105.76 105.83
105.95 106.02 106.07 106.11 106.18 106.27 106.31 106.37 106.42 106.58
106.68 106.83 106.94 107.04 107.16 107.23 107.34 107.47 107.53 107.59
107.68 107.72 107.79 107.95 108.00 108.05 108.19 108.37 108.46 108.56
108.60 108.75 108.90 108.99 109.09 109.11 109.26 109.36 109.40 109.48
109.56 109.63 109.78 109.86 109.91 110.02 110.11 110.16 110.23 110.30
110.36 110.47 110.58 110.70 110.78 110.90 111.02 111.12 111.21 111.31
111.40 111.46 111.50 111.56 111.63 111.67 111.87 111.94 111.97 112.12
112.28 112.33 112.43 112.50 112.60 112.72 112.91 112.95 112.97 113.10
113.28 113.46 113.73 113.80 113.88 114.05 114.36 115.21 115.25 115.37
115.48 115.55 116.36 116.46 116.53 116.68 117.13 117.44 117.76 118.05
118.14 118.21 118.69 118.83 118.95 119.04 119.12 119.20 119.26 119.31
119.50 119.57 119.61 119.69 119.80 119.96 120.02 120.13 120.19 120.26
120.40 120.55 120.59 120.77 120.88 120.96 121.08 121.23 121.27 121.36
121.60 121.72 121.82 121.95 122.07 122.17 122.30 122.35 122.47 122.55
122.63 122.73 122.77 122.91 122.97 123.12 123.21 123.38 123.45 123.53
123.62 123.72 123.85 123.93 123.99 124.04 124.15 124.20 124.34 124.47
124.51 124.61 124.83 124.92 124.99 125.03 125.12 125.22 125.32 125.42
125.48 125.59 125.69 125.83 125.90 125.94 125.97 126.09 126.22 126.25
126.30 126.37 126.43 126.48 126.58 126.66 126.69 126.77 126.80 126.89
126.91 127.07 127.12 127.15 127.21 127.28 127.36 127.44 127.54 127.67
127.75 127.79 127.84 127.95 128.01 128.08 128.17 128.25 128.32 128.35
128.45 128.56 128.65 128.73 128.80 128.92 129.04 129.07 129.19 129.24
129.41 129.46 129.59 129.68 129.72 129.83 129.87 129.92 129.97 130.07
130.15 130.23 130.42 130.45 130.52 130.55 130.79 131.03 131.10 131.18
131.27 131.42 131.48 131.53 131.69 131.78 131.89 131.94 132.17 132.36
132.39 132.61 133.65 135.62
4 1 -23.50 -23.49 -23.42 -23.35 -23.35 -23.35 -23.35 -23.27 -22.82 -22.79
-22.64 -22.58 -22.58 -22.41 -22.34 -22.31 -22.29 -22.24 -22.19 -22.18
-22.12 -22.10 -22.09 -22.05 -22.03 -22.02 -22.01 -21.94 -21.93 -21.89
-21.87 -21.86 -21.83 -21.83 -21.82 -21.80 -21.77 -21.76 -21.73 -21.72
-21.72 -21.70 -21.66 -21.66 -21.64 -21.64 -21.63 -21.62 -21.61 -21.60
-21.60 -21.56 -21.55 -21.55 -21.53 -21.53 -21.51 -21.51 -21.44 -21.36
-21.34 -21.30 -21.21 -21.03 -20.75 -20.66 -12.22 -11.98 -11.88 -11.82
-11.82 -11.79 -11.76 -11.76 -11.63 -11.55 -11.48 -11.40 -11.35 -11.33
-11.30 -11.23 -11.23 -11.22 -11.18 -11.17 -11.15 -11.14 -11.11 -11.07
-11.06 -11.01 -11.01 -10.96 -10.93 -10.91 -10.90 -10.89 -10.88 -10.87
-10.86 -10.85 -10.84 -10.83 -10.80 -10.79 -10.79 -10.78 -10.78 -10.77
-10.76 -10.76 -10.75 -10.75 -10.75 -10.73 -10.73 -10.72 -10.72 -10.70
-10.69 -10.68 -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 -10.60 -10.60 -10.59 -10.59 -10.58
-10.58 -10.58 -10.57 -10.56 -10.56 -10.56 -10.55 -10.55 -10.53 -10.53
-10.53 -10.52 -10.51 -10.51 -10.51 -10.50 -10.49 -10.49 -10.48 -10.47
-10.47 -10.47 -10.47 -10.46 -10.46 -10.45 -10.44 -10.44 -10.44 -10.43
-10.42 -10.42 -10.41 -10.41 -10.40 -10.39 -10.39 -10.39 -10.38 -10.37
-10.36 -10.36 -10.35 -10.35 -10.34 -10.34 -10.33 -10.33 -10.32 -10.32
-10.31 -10.31 -10.30 -10.30 -10.29 -10.29 -10.29 -10.27 -10.27 -10.26
-10.25 -10.25 -10.24 -10.24 -10.23 -10.23 -10.23 -10.22 -10.21 -10.21
-10.21 -10.20 -10.19 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16
-10.16 -10.14 -10.14 -10.13 -10.13 -10.11 -10.11 -10.10 -10.10 -10.09
-10.08 -10.08 -10.07 -10.07 -10.05 -10.05 -10.04 -10.04 -10.02 -10.02
-10.01 -10.00 -10.00 -9.98 -9.98 -9.97 -9.96 -9.96 -9.95 -9.94
-9.94 -9.93 -9.92 -9.91 -9.91 -9.90 -9.90 -9.89 -9.88 -9.88
-9.87 -9.87 -9.86 -9.85 -9.85 -9.84 -9.82 -9.82 -9.81 -9.80
-9.79 -9.78 -9.78 -9.78 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76
-9.75 -9.75 -9.74 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.71
-9.70 -9.70 -9.70 -9.69 -9.69 -9.69 -9.69 -9.68 -9.68 -9.67
-9.67 -9.67 -9.66 -9.66 -9.65 -9.65 -9.65 -9.64 -9.64 -9.64
-9.64 -9.63 -9.62 -9.62 -9.61 -9.61 -9.60 -9.60 -9.60 -9.60
-9.59 -9.59 -9.59 -9.58 -9.58 -9.57 -9.57 -9.56 -9.55 -9.55
-9.54 -9.54 -9.53 -9.52 -9.52 -9.51 -9.50 -9.49 -9.49 -9.48
-9.47 -9.47 -9.46 -9.45 -9.45 -9.43 -9.42 -9.42 -9.40 -9.40
-9.40 -9.39 -9.39 -9.39 -9.38 -9.38 -9.36 -9.33 -9.32 -9.29
-9.29 -9.29 -9.28 -9.28 -9.27 -9.25 -9.22 -9.20 -9.19 -9.17
-9.13 -9.12 -9.09 -9.08 -9.08 -9.05 -9.01 -8.99 -8.96 -8.90
-8.89 -8.87 -8.86 -8.82 -8.78 -8.75 -8.73 -8.71 -8.65 -8.65
-8.63 -8.60 -8.60 -8.58 -8.57 -8.53 -8.50 -8.47 -8.46 -8.44
-8.42 -8.40 -8.38 -8.37 -8.36 -8.30 -8.30 -8.29 -8.22 -8.20
-8.18 -8.16 -8.12 -8.10 -8.07 -8.06 -8.04 -8.01 -7.98 -7.98
-7.96 -7.91 -7.80 -7.78 -7.75 -7.75 -7.70 -7.69 -7.68 -7.66
-7.65 -7.64 -7.60 -7.60 -7.57 -7.56 -7.54 -7.46 -7.45 -7.41
-7.40 -7.36 -7.36 -7.35 -7.29 -7.28 -7.27 -7.26 -7.22 -7.19
-7.19 -7.15 -7.14 -7.10 -7.07 -7.06 -7.04 -7.02 -7.01 -6.98
-6.93 -6.93 -6.91 -6.90 -6.86 -6.86 -6.81 -6.80 -6.77 -6.76
-6.74 -6.71 -6.70 -6.67 -6.67 -6.65 -6.61 -6.60 -6.58 -6.55
-6.55 -6.53 -6.49 -6.47 -6.46 -6.44 -6.42 -6.41 -6.41 -6.36
-6.36 -6.34 -6.31 -6.29 -6.28 -6.25 -6.24 -6.22 -6.21 -6.20
-6.19 -6.18 -6.16 -6.14 -6.12 -6.10 -6.08 -6.07 -6.05 -6.04
-6.01 -5.99 -5.97 -5.96 -5.92 -5.91 -5.91 -5.88 -5.86 -5.84
-5.82 -5.80 -5.80 -5.77 -5.75 -5.74 -5.73 -5.71 -5.69 -5.67
-5.66 -5.60 -5.59 -5.56 -5.55 -5.53 -5.53 -5.51 -5.49 -5.48
-5.48 -5.45 -5.40 -5.38 -5.37 -5.36 -5.34 -5.33 -5.32 -5.26
-5.24 -5.24 -5.20 -5.20 -5.18 -5.16 -5.11 -5.07 -4.99 -4.93
-4.84 -4.75 -4.72 -4.58 -3.40 -2.85 -2.65 -2.26 -2.11 -1.72
-1.32 -1.06 -1.00 -0.87 -0.67 -0.64 -0.55 -0.47 -0.44 -0.41
-0.21 -0.19 -0.11 -0.05 -0.02 0.09 0.17 0.20 0.33 0.35
0.41 0.59 0.64 0.74 0.77 0.85 0.92 0.94 0.96 0.99
1.03 1.21 1.30 1.34 1.40 1.41 1.56 1.68 1.68 1.70
1.77 1.79 1.83 1.90 1.93 1.96 1.98 2.03 2.12 2.16
2.24 2.32 2.33 2.45 2.52 2.55 2.65 2.71 2.74 2.81
2.84 2.85 2.97 2.98 3.00 3.05 3.06 3.12 3.20 3.25
3.26 3.30 3.40 3.43 3.51 3.58 3.62 3.65 3.71 3.72
3.75 3.76 3.80 3.87 3.89 3.93 3.94 3.96 3.97 4.02
4.08 4.09 4.16 4.18 4.22 4.25 4.27 4.28 4.37 4.38
4.42 4.44 4.47 4.53 4.54 4.58 4.68 4.70 4.71 4.74
4.75 4.78 4.80 4.90 4.92 4.97 5.05 5.06 5.12 5.12
5.21 5.24 5.35 5.37 5.42 5.43 5.60 5.62 5.66 5.77
5.83 5.97 5.98 6.00 6.04 6.05 6.09 6.10 6.15 6.19
6.21 6.31 6.37 6.38 6.44 6.47 6.52 6.63 6.70 6.80
6.86 6.93 6.97 7.09 7.12 7.13 7.20 7.24 7.27 7.30
7.41 7.45 7.50 7.57 7.58 7.68 7.77 7.92 7.98 8.00
8.07 8.10 8.19 8.25 8.26 8.31 8.33 8.40 8.43 8.50
8.52 8.63 8.63 8.67 8.73 8.73 8.79 8.83 8.87 8.92
8.94 8.99 9.04 9.09 9.11 9.15 9.15 9.19 9.21 9.23
9.27 9.31 9.35 9.39 9.43 9.44 9.47 9.50 9.52 9.52
9.57 9.59 9.64 9.69 9.71 9.72 9.73 9.75 9.76 9.77
9.83 9.84 9.89 9.94 9.96 9.98 9.99 10.04 10.07 10.17
10.22 10.22 10.30 10.32 10.37 10.39 10.44 10.47 10.51 10.54
10.60 10.61 10.70 10.81 10.85 10.91 10.93 10.97 10.99 11.05
11.09 11.16 11.19 11.24 11.26 11.37 11.55 11.62 11.86 11.92
12.55 12.55 12.79 12.79 12.88 12.89 13.64 14.20 14.37 14.43
15.14 15.23 15.70 15.70 15.96 15.97 16.01 16.71 17.04 17.06
17.07 17.11 17.17 17.34 17.37 17.56 17.91 18.00 18.37 18.63
18.65 18.83 18.86 18.93 19.24 19.35 19.57 19.72 19.75 19.87
20.12 20.14 20.48 20.49 20.67 20.70 20.77 20.92 21.08 21.31
21.55 21.62 21.65 21.85 21.91 22.02 22.03 22.17 22.38 22.54
22.59 22.70 22.78 23.16 23.22 23.53 23.65 23.94 24.10 24.30
24.39 24.46 24.79 25.05 25.22 25.34 25.48 25.94 25.98 26.05
26.21 26.72 27.09 27.11 27.44 27.50 27.55 27.60 27.62 27.96
28.30 28.31 28.52 28.56 28.67 28.74 28.80 28.82 28.84 28.87
28.92 29.08 29.11 29.17 29.24 29.31 29.37 29.44 29.53 29.60
29.62 29.66 29.78 29.85 29.90 29.96 30.00 30.02 30.08 30.16
30.23 30.27 30.28 30.39 30.40 30.44 30.57 30.58 30.60 30.68
30.69 30.76 30.82 30.84 30.87 30.90 30.93 30.95 30.97 31.00
31.06 31.11 31.15 31.21 31.22 31.25 31.28 31.31 31.32 31.34
31.41 31.42 31.45 31.48 31.51 31.52 31.56 31.58 31.63 31.64
31.67 31.73 31.74 31.79 31.83 31.86 31.91 31.93 31.94 32.00
32.02 32.04 32.07 32.08 32.10 32.15 32.17 32.21 32.26 32.27
32.30 32.33 32.35 32.36 32.40 32.41 32.42 32.47 32.49 32.53
32.60 32.65 32.66 32.68 32.73 32.78 32.81 32.82 32.83 32.84
32.88 32.92 32.94 32.99 33.00 33.04 33.04 33.05 33.10 33.13
33.15 33.16 33.21 33.25 33.25 33.30 33.33 33.33 33.36 33.39
33.44 33.47 33.47 33.55 33.57 33.59 33.60 33.66 33.69 33.73
33.74 33.77 33.80 33.84 33.86 33.90 33.91 33.94 33.95 34.00
34.00 34.07 34.09 34.10 34.12 34.17 34.18 34.22 34.27 34.28
34.30 34.32 34.34 34.36 34.36 34.40 34.42 34.46 34.47 34.51
34.52 34.58 34.61 34.65 34.68 34.69 34.73 34.76 34.77 34.79
34.81 34.83 34.85 34.92 34.99 35.00 35.02 35.06 35.08 35.11
35.12 35.16 35.18 35.20 35.20 35.23 35.24 35.27 35.29 35.30
35.33 35.34 35.39 35.40 35.43 35.44 35.48 35.51 35.54 35.55
35.63 35.64 35.66 35.70 35.72 35.76 35.77 35.79 35.82 35.83
35.88 35.89 35.93 35.94 35.96 36.07 36.10 36.13 36.13 36.19
36.24 36.32 36.34 36.36 36.42 36.44 36.50 36.52 36.57 36.65
36.68 36.77 36.81 36.94 37.01 37.19 37.23 37.32 37.38 37.45
37.49 37.56 37.78 37.96 38.10 38.29 38.30 38.33 38.48 38.51
38.55 38.56 38.64 38.88 38.89 38.96 39.03 39.06 39.17 39.24
39.35 39.35 39.62 39.75 39.83 39.87 39.96 40.19 40.20 40.30
40.32 40.56 40.85 40.91 41.10 41.11 41.28 41.36 41.41 41.58
41.71 41.79 41.89 41.91 42.06 42.36 42.40 42.44 42.59 42.66
42.76 42.94 42.99 43.07 43.30 43.33 43.51 43.62 43.66 43.87
43.93 44.03 44.11 44.22 44.24 44.32 44.38 44.44 44.61 44.79
44.99 45.07 45.17 45.29 45.36 45.49 45.50 45.63 45.65 45.76
45.83 45.87 45.89 45.92 45.94 46.08 46.19 46.27 46.35 46.47
46.51 46.56 46.70 46.76 46.78 46.79 46.90 46.92 47.00 47.03
47.08 47.19 47.24 47.27 47.29 47.33 47.44 47.52 47.58 47.61
47.66 47.74 47.79 47.80 47.94 47.95 47.98 48.02 48.06 48.09
48.22 48.24 48.28 48.35 48.43 48.50 48.54 48.65 48.70 48.71
48.73 48.78 48.83 48.87 48.91 48.99 49.09 49.16 49.20 49.25
49.30 49.34 49.42 49.48 49.57 49.61 49.64 49.71 49.78 49.84
49.85 49.94 50.00 50.02 50.06 50.07 50.11 50.16 50.19 50.28
50.30 50.38 50.48 50.49 50.52 50.60 50.62 50.63 50.65 50.72
50.76 50.78 50.89 50.94 50.98 51.01 51.07 51.11 51.13 51.17
51.25 51.30 51.34 51.36 51.42 51.50 51.54 51.59 51.61 51.73
51.74 51.78 51.83 51.92 52.04 52.08 52.10 52.17 52.24 52.28
52.33 52.37 52.41 52.47 52.49 52.58 52.64 52.67 52.72 52.80
52.81 52.91 52.96 53.02 53.04 53.12 53.16 53.20 53.23 53.28
53.31 53.38 53.42 53.47 53.56 53.60 53.67 53.76 53.82 53.91
53.93 53.94 54.02 54.05 54.13 54.15 54.25 54.31 54.36 54.43
54.47 54.50 54.53 54.62 54.65 54.68 54.72 54.75 54.79 54.89
54.92 55.00 55.03 55.08 55.14 55.29 55.50 55.56 55.63 55.75
55.80 55.88 56.12 56.17 56.19 56.55 56.75 56.76 56.84 57.00
57.22 57.45 57.55 57.91 57.94 57.94 58.13 58.24 58.26 58.26
58.44 58.65 58.82 58.98 58.98 59.27 59.63 59.78 59.78 59.87
59.88 60.00 60.14 60.17 60.59 60.73 60.92 61.28 61.42 61.46
61.55 61.66 61.73 61.85 61.89 62.14 62.36 62.40 62.47 62.86
63.02 63.11 63.15 63.41 63.70 63.99 64.30 64.36 64.53 65.04
65.30 65.42 65.50 65.66 65.76 65.83 65.94 65.99 66.27 66.39
66.42 67.21 67.47 67.49 68.41 68.46 69.40 69.51 83.21 83.22
83.86 83.87 84.02 84.36 98.83 100.02 100.19 100.27 100.35 100.43
100.46 101.08 101.21 101.27 101.35 101.51 101.63 101.70 102.03 102.19
102.23 102.28 102.54 102.74 102.97 102.98 103.23 103.43 103.48 103.64
103.91 103.97 104.20 104.30 104.39 104.44 104.63 104.72 104.78 104.84
104.85 105.02 105.04 105.23 105.30 105.31 105.39 105.45 105.65 105.75
105.81 105.92 106.01 106.08 106.11 106.20 106.26 106.32 106.50 106.55
106.64 106.82 106.86 106.99 107.21 107.30 107.41 107.45 107.53 107.60
107.61 107.67 107.85 107.88 108.00 108.05 108.06 108.12 108.14 108.45
108.51 108.59 108.68 108.85 108.90 109.03 109.05 109.07 109.18 109.23
109.52 109.55 109.68 109.73 109.78 109.90 109.93 110.12 110.16 110.30
110.36 110.47 110.60 110.68 110.71 110.81 110.86 110.94 111.04 111.26
111.30 111.42 111.57 111.69 111.77 111.86 111.99 112.11 112.16 112.26
112.39 112.44 112.46 112.67 112.67 112.91 112.92 112.97 113.14 113.20
113.22 113.41 113.57 114.13 114.27 114.35 114.50 115.27 115.48 115.52
115.53 115.66 115.68 115.68 116.38 116.74 117.02 117.17 117.44 117.60
117.85 118.11 118.35 118.58 118.83 118.85 118.99 119.05 119.18 119.21
119.31 119.46 119.53 119.62 119.83 119.88 120.00 120.15 120.19 120.24
120.31 120.56 120.76 120.85 120.90 121.06 121.13 121.20 121.22 121.36
121.43 121.60 121.62 121.87 121.93 122.25 122.35 122.48 122.52 122.68
122.71 122.78 122.81 123.05 123.09 123.16 123.28 123.31 123.41 123.48
123.58 123.82 123.84 123.97 124.11 124.20 124.25 124.34 124.51 124.68
124.70 124.80 124.87 124.92 124.96 125.10 125.13 125.32 125.46 125.57
125.64 125.78 125.80 125.83 125.88 125.97 125.99 126.06 126.21 126.29
126.34 126.35 126.45 126.46 126.56 126.63 126.70 126.73 126.78 126.88
126.89 127.00 127.02 127.03 127.26 127.30 127.32 127.38 127.50 127.68
127.71 127.81 127.84 127.93 127.96 128.05 128.07 128.14 128.19 128.35
128.44 128.50 128.61 128.73 128.77 128.91 129.00 129.03 129.10 129.14
129.15 129.43 129.49 129.55 129.76 129.93 130.02 130.09 130.37 130.41
130.55 130.58 130.66 130.92 130.95 130.98 131.04 131.07 131.21 131.22
131.27 131.41 131.54 131.54 131.75 132.05 132.09 132.14 132.18 132.53
132.86 133.12 133.51 136.40
5 1 -23.48 -23.47 -23.42 -23.41 -23.41 -23.31 -23.30 -23.29 -22.82 -22.77
-22.64 -22.58 -22.54 -22.44 -22.36 -22.30 -22.29 -22.21 -22.20 -22.19
-22.17 -22.13 -22.08 -22.03 -22.01 -22.00 -21.99 -21.97 -21.94 -21.93
-21.90 -21.87 -21.81 -21.79 -21.78 -21.76 -21.76 -21.75 -21.74 -21.73
-21.72 -21.71 -21.70 -21.69 -21.68 -21.66 -21.63 -21.62 -21.59 -21.56
-21.56 -21.56 -21.55 -21.54 -21.54 -21.53 -21.52 -21.51 -21.45 -21.36
-21.34 -21.30 -21.21 -21.03 -20.77 -20.65 -12.20 -11.95 -11.89 -11.86
-11.82 -11.81 -11.76 -11.72 -11.65 -11.58 -11.47 -11.42 -11.36 -11.30
-11.27 -11.24 -11.22 -11.22 -11.20 -11.17 -11.14 -11.12 -11.10 -11.08
-11.04 -11.00 -10.98 -10.95 -10.93 -10.92 -10.88 -10.87 -10.86 -10.85
-10.85 -10.84 -10.84 -10.82 -10.81 -10.80 -10.78 -10.78 -10.77 -10.77
-10.76 -10.75 -10.75 -10.74 -10.73 -10.72 -10.71 -10.71 -10.71 -10.70
-10.69 -10.69 -10.68 -10.68 -10.67 -10.66 -10.66 -10.66 -10.65 -10.64
-10.64 -10.63 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.59 -10.59
-10.58 -10.58 -10.57 -10.57 -10.56 -10.56 -10.55 -10.55 -10.54 -10.53
-10.53 -10.53 -10.52 -10.52 -10.51 -10.51 -10.50 -10.49 -10.49 -10.48
-10.48 -10.47 -10.47 -10.46 -10.45 -10.45 -10.45 -10.45 -10.43 -10.43
-10.43 -10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38
-10.37 -10.37 -10.36 -10.36 -10.36 -10.35 -10.34 -10.34 -10.33 -10.33
-10.32 -10.31 -10.31 -10.31 -10.30 -10.30 -10.29 -10.28 -10.28 -10.28
-10.27 -10.26 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.21 -10.21
-10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16 -10.15
-10.15 -10.14 -10.13 -10.12 -10.12 -10.11 -10.11 -10.09 -10.09 -10.08
-10.07 -10.07 -10.06 -10.06 -10.05 -10.05 -10.04 -10.03 -10.03 -10.02
-10.02 -10.01 -10.00 -9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96
-9.95 -9.95 -9.93 -9.92 -9.91 -9.90 -9.90 -9.89 -9.87 -9.86
-9.86 -9.85 -9.85 -9.84 -9.84 -9.83 -9.83 -9.82 -9.81 -9.81
-9.80 -9.79 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76 -9.76 -9.75
-9.75 -9.75 -9.74 -9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.72
-9.71 -9.71 -9.70 -9.69 -9.69 -9.68 -9.68 -9.67 -9.67 -9.66
-9.66 -9.66 -9.65 -9.65 -9.65 -9.64 -9.64 -9.64 -9.64 -9.63
-9.63 -9.62 -9.62 -9.62 -9.62 -9.61 -9.61 -9.60 -9.60 -9.60
-9.59 -9.59 -9.58 -9.58 -9.58 -9.57 -9.56 -9.55 -9.55 -9.55
-9.54 -9.53 -9.52 -9.52 -9.51 -9.51 -9.50 -9.49 -9.48 -9.47
-9.46 -9.46 -9.45 -9.44 -9.44 -9.43 -9.43 -9.41 -9.41 -9.41
-9.40 -9.40 -9.39 -9.38 -9.37 -9.36 -9.36 -9.35 -9.33 -9.32
-9.32 -9.31 -9.30 -9.27 -9.26 -9.25 -9.23 -9.21 -9.18 -9.17
-9.16 -9.14 -9.12 -9.08 -9.07 -9.06 -9.03 -8.99 -8.97 -8.94
-8.90 -8.88 -8.87 -8.83 -8.79 -8.75 -8.74 -8.72 -8.68 -8.67
-8.64 -8.62 -8.60 -8.59 -8.56 -8.54 -8.53 -8.50 -8.47 -8.45
-8.42 -8.41 -8.39 -8.37 -8.35 -8.33 -8.31 -8.26 -8.24 -8.23
-8.21 -8.18 -8.14 -8.12 -8.09 -8.04 -8.00 -7.95 -7.95 -7.93
-7.91 -7.87 -7.84 -7.81 -7.79 -7.76 -7.72 -7.69 -7.65 -7.63
-7.60 -7.57 -7.54 -7.52 -7.50 -7.44 -7.43 -7.41 -7.39 -7.38
-7.35 -7.31 -7.28 -7.25 -7.23 -7.21 -7.20 -7.17 -7.17 -7.14
-7.11 -7.10 -7.08 -7.05 -7.04 -7.01 -6.99 -6.97 -6.95 -6.93
-6.91 -6.88 -6.87 -6.87 -6.84 -6.82 -6.80 -6.77 -6.77 -6.76
-6.74 -6.72 -6.71 -6.69 -6.68 -6.66 -6.64 -6.62 -6.60 -6.58
-6.55 -6.53 -6.51 -6.49 -6.47 -6.46 -6.44 -6.42 -6.40 -6.39
-6.35 -6.34 -6.33 -6.30 -6.29 -6.27 -6.25 -6.23 -6.21 -6.19
-6.17 -6.16 -6.15 -6.12 -6.11 -6.10 -6.08 -6.06 -6.05 -6.04
-6.02 -6.01 -5.99 -5.98 -5.97 -5.94 -5.94 -5.92 -5.89 -5.88
-5.85 -5.84 -5.82 -5.80 -5.78 -5.77 -5.76 -5.75 -5.72 -5.71
-5.70 -5.67 -5.66 -5.65 -5.65 -5.63 -5.61 -5.56 -5.55 -5.52
-5.49 -5.48 -5.45 -5.43 -5.40 -5.37 -5.35 -5.34 -5.31 -5.28
-5.26 -5.23 -5.22 -5.20 -5.19 -5.16 -5.14 -5.10 -5.06 -4.99
-4.94 -4.89 -4.71 -4.67 -3.12 -2.73 -2.50 -2.05 -1.93 -1.80
-1.51 -1.40 -1.31 -1.14 -0.91 -0.82 -0.62 -0.47 -0.33 -0.24
-0.08 0.01 0.15 0.21 0.27 0.31 0.42 0.46 0.57 0.64
0.66 0.69 0.73 0.80 0.84 0.90 0.95 1.01 1.08 1.12
1.16 1.21 1.23 1.29 1.31 1.38 1.45 1.50 1.52 1.55
1.58 1.64 1.67 1.71 1.76 1.87 1.94 2.03 2.07 2.10
2.20 2.24 2.34 2.43 2.49 2.52 2.54 2.57 2.63 2.65
2.73 2.82 2.87 2.89 2.90 2.96 2.98 3.01 3.07 3.10
3.18 3.23 3.25 3.30 3.40 3.43 3.48 3.51 3.57 3.62
3.65 3.71 3.76 3.80 3.82 3.91 3.96 3.99 4.02 4.05
4.12 4.15 4.18 4.22 4.23 4.27 4.30 4.31 4.35 4.38
4.41 4.44 4.45 4.52 4.55 4.58 4.70 4.77 4.82 4.90
4.94 5.02 5.05 5.12 5.14 5.25 5.31 5.35 5.42 5.44
5.50 5.54 5.59 5.61 5.67 5.72 5.76 5.81 5.86 5.88
5.90 5.97 6.03 6.08 6.17 6.21 6.24 6.29 6.31 6.39
6.41 6.46 6.52 6.53 6.60 6.64 6.69 6.76 6.81 6.88
6.91 6.96 6.99 7.01 7.05 7.10 7.14 7.19 7.31 7.33
7.39 7.43 7.48 7.56 7.58 7.62 7.71 7.72 7.79 7.85
7.92 7.98 8.00 8.09 8.10 8.12 8.21 8.27 8.29 8.38
8.41 8.44 8.48 8.52 8.53 8.56 8.59 8.63 8.67 8.73
8.77 8.81 8.88 8.91 8.94 8.96 8.98 9.03 9.08 9.09
9.12 9.18 9.19 9.21 9.23 9.25 9.28 9.32 9.36 9.37
9.43 9.45 9.47 9.50 9.56 9.61 9.63 9.65 9.70 9.76
9.79 9.81 9.88 9.92 9.98 10.00 10.02 10.07 10.10 10.14
10.17 10.23 10.27 10.29 10.32 10.36 10.41 10.46 10.51 10.54
10.58 10.61 10.67 10.70 10.75 10.80 10.90 10.97 11.01 11.04
11.09 11.14 11.20 11.41 11.51 11.73 11.97 11.98 11.99 12.15
12.34 12.48 12.51 12.71 12.72 12.91 13.71 14.31 14.43 14.47
15.09 15.13 15.37 15.67 16.35 16.44 16.46 16.48 16.78 16.86
16.88 17.13 17.23 17.53 17.90 18.08 18.37 18.48 18.57 18.77
18.90 18.96 19.22 19.26 19.40 19.47 19.57 19.86 20.03 20.08
20.26 20.49 20.59 20.73 20.87 21.07 21.12 21.21 21.35 21.41
21.52 21.58 21.71 21.87 21.98 22.11 22.14 22.31 22.53 22.82
22.91 23.22 23.37 23.56 23.71 23.90 24.14 24.31 24.52 24.59
24.67 24.81 24.99 25.12 25.20 25.46 25.62 25.80 25.94 26.20
26.46 26.91 27.15 27.20 27.30 27.36 27.96 28.02 28.07 28.21
28.35 28.40 28.43 28.45 28.54 28.58 28.65 28.70 28.77 28.84
28.85 28.91 29.05 29.13 29.17 29.22 29.29 29.35 29.38 29.48
29.59 29.65 29.70 29.74 29.81 29.89 29.96 30.01 30.05 30.08
30.10 30.14 30.21 30.27 30.33 30.41 30.44 30.47 30.52 30.56
30.62 30.66 30.70 30.74 30.77 30.83 30.86 30.88 30.92 30.95
30.97 31.01 31.05 31.07 31.13 31.16 31.22 31.24 31.28 31.33
31.39 31.39 31.44 31.48 31.50 31.55 31.59 31.60 31.61 31.66
31.69 31.70 31.74 31.77 31.79 31.82 31.84 31.88 31.91 31.95
31.99 32.02 32.05 32.08 32.10 32.14 32.18 32.20 32.24 32.26
32.28 32.32 32.34 32.35 32.38 32.41 32.42 32.46 32.47 32.53
32.56 32.57 32.61 32.65 32.67 32.69 32.73 32.76 32.81 32.83
32.85 32.90 32.91 32.94 32.96 32.99 33.03 33.06 33.10 33.12
33.17 33.18 33.21 33.23 33.24 33.27 33.30 33.32 33.36 33.37
33.42 33.45 33.47 33.48 33.50 33.55 33.57 33.61 33.63 33.66
33.68 33.71 33.74 33.75 33.78 33.80 33.81 33.83 33.88 33.91
33.94 33.98 34.00 34.02 34.05 34.07 34.09 34.10 34.14 34.16
34.22 34.24 34.26 34.29 34.31 34.32 34.37 34.40 34.42 34.44
34.48 34.49 34.51 34.54 34.57 34.60 34.63 34.66 34.71 34.76
34.78 34.80 34.84 34.89 34.92 34.94 35.00 35.03 35.07 35.09
35.13 35.16 35.18 35.23 35.26 35.28 35.30 35.33 35.37 35.39
35.41 35.43 35.45 35.49 35.50 35.53 35.56 35.61 35.65 35.68
35.73 35.75 35.79 35.84 35.89 35.92 35.99 36.01 36.04 36.06
36.09 36.13 36.16 36.18 36.22 36.27 36.33 36.36 36.40 36.46
36.48 36.51 36.54 36.59 36.61 36.64 36.70 36.74 36.77 36.80
36.85 36.91 36.98 37.05 37.09 37.15 37.22 37.39 37.53 37.65
37.70 37.81 37.83 37.91 38.04 38.22 38.26 38.33 38.37 38.46
38.50 38.60 38.73 38.82 38.89 38.94 38.99 39.03 39.11 39.13
39.19 39.26 39.29 39.57 39.69 39.83 39.97 40.04 40.08 40.12
40.25 40.31 40.45 40.54 40.62 40.80 40.90 41.07 41.44 41.60
41.64 41.75 41.87 41.96 42.05 42.14 42.30 42.35 42.54 42.61
42.76 42.84 43.03 43.10 43.30 43.38 43.41 43.56 43.60 43.82
43.94 43.99 44.08 44.20 44.30 44.48 44.56 44.68 44.75 44.86
45.00 45.05 45.22 45.30 45.38 45.42 45.51 45.57 45.62 45.74
45.77 45.86 45.92 45.99 46.07 46.15 46.22 46.28 46.35 46.42
46.43 46.49 46.56 46.62 46.64 46.69 46.79 46.83 46.88 46.91
47.01 47.08 47.15 47.18 47.24 47.34 47.41 47.44 47.48 47.58
47.62 47.68 47.80 47.83 47.86 47.89 47.93 48.01 48.06 48.12
48.20 48.22 48.30 48.36 48.40 48.44 48.51 48.55 48.65 48.70
48.75 48.81 48.87 48.92 48.94 49.02 49.06 49.12 49.19 49.24
49.27 49.34 49.39 49.46 49.51 49.57 49.61 49.65 49.73 49.78
49.78 49.86 49.91 49.96 49.98 50.02 50.04 50.11 50.14 50.22
50.24 50.28 50.32 50.37 50.42 50.46 50.52 50.55 50.61 50.65
50.68 50.73 50.82 50.84 50.89 50.94 50.98 51.02 51.08 51.13
51.17 51.23 51.27 51.33 51.38 51.43 51.47 51.53 51.55 51.60
51.64 51.68 51.73 51.77 51.84 51.87 51.94 51.98 52.07 52.13
52.18 52.23 52.27 52.29 52.37 52.44 52.48 52.63 52.67 52.71
52.80 52.87 52.91 52.99 53.05 53.12 53.13 53.20 53.24 53.31
53.35 53.38 53.48 53.50 53.57 53.66 53.69 53.78 53.82 53.96
54.01 54.03 54.15 54.18 54.26 54.30 54.35 54.36 54.44 54.49
54.54 54.67 54.71 54.81 54.85 54.93 54.98 55.00 55.06 55.20
55.25 55.27 55.32 55.38 55.49 55.53 55.59 55.65 55.75 55.95
56.00 56.12 56.18 56.31 56.37 56.47 56.68 56.79 56.98 57.09
57.19 57.42 57.59 57.74 57.82 57.92 58.05 58.20 58.37 58.53
58.67 58.70 58.79 58.85 58.92 59.00 59.09 59.27 59.36 59.42
59.48 59.51 59.69 59.83 59.92 60.25 60.53 60.66 60.94 61.07
61.11 61.14 61.44 61.83 62.05 62.28 62.51 62.66 62.82 62.99
63.14 63.19 63.44 63.49 63.61 63.81 64.00 64.08 64.46 64.63
64.97 65.15 65.22 65.35 65.73 65.83 66.06 66.51 66.59 66.75
67.38 67.46 67.65 67.80 68.14 68.40 68.98 69.08 83.28 83.53
83.60 83.85 84.14 84.22 98.72 99.14 99.53 99.73 100.09 100.58
100.74 100.99 101.11 101.19 101.38 101.61 101.86 102.06 102.30 102.48
102.52 102.76 102.95 103.03 103.35 103.37 103.61 103.68 103.74 103.90
104.00 104.12 104.19 104.26 104.39 104.48 104.58 104.62 104.82 104.92
105.01 105.13 105.18 105.30 105.37 105.43 105.56 105.64 105.76 105.82
105.94 106.02 106.08 106.14 106.19 106.27 106.29 106.35 106.43 106.57
106.67 106.84 106.94 107.06 107.13 107.24 107.34 107.46 107.53 107.59
107.68 107.72 107.80 107.94 108.01 108.05 108.18 108.37 108.46 108.56
108.60 108.72 108.93 108.99 109.08 109.12 109.24 109.36 109.40 109.45
109.54 109.66 109.77 109.87 109.92 110.01 110.11 110.17 110.22 110.29
110.37 110.48 110.60 110.68 110.78 110.89 111.02 111.11 111.22 111.31
111.40 111.46 111.50 111.56 111.63 111.68 111.88 111.94 111.98 112.11
112.28 112.33 112.43 112.50 112.60 112.72 112.92 112.95 112.97 113.10
113.28 113.46 113.73 113.80 113.88 114.02 114.37 115.21 115.26 115.37
115.48 115.55 116.36 116.47 116.52 116.68 117.16 117.40 117.76 118.06
118.09 118.21 118.73 118.88 118.93 119.04 119.12 119.19 119.27 119.31
119.48 119.56 119.59 119.69 119.79 119.94 120.03 120.16 120.20 120.23
120.39 120.53 120.62 120.76 120.88 120.96 121.09 121.22 121.27 121.34
121.58 121.72 121.83 121.97 122.08 122.18 122.30 122.34 122.48 122.54
122.62 122.71 122.78 122.95 122.99 123.10 123.21 123.36 123.46 123.54
123.63 123.70 123.83 123.94 123.99 124.04 124.16 124.20 124.34 124.45
124.52 124.61 124.84 124.92 124.99 125.01 125.12 125.21 125.31 125.40
125.48 125.60 125.69 125.84 125.89 125.94 125.99 126.08 126.20 126.27
126.30 126.37 126.47 126.48 126.57 126.65 126.71 126.76 126.81 126.89
126.91 127.06 127.11 127.15 127.22 127.29 127.35 127.45 127.55 127.67
127.75 127.81 127.83 127.94 128.02 128.09 128.16 128.24 128.30 128.34
128.47 128.56 128.66 128.73 128.81 128.92 129.03 129.07 129.20 129.25
129.42 129.46 129.59 129.69 129.72 129.80 129.86 129.92 129.96 130.06
130.14 130.23 130.42 130.44 130.51 130.56 130.79 131.03 131.10 131.19
131.29 131.42 131.47 131.54 131.69 131.78 131.89 131.94 132.16 132.29
132.39 132.67 133.64 135.62
siesta: Fermi energy = -4.150875 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 = -11788.415951
siesta: Eions = 140253.829175
siesta: Ena = 12245.797330
siesta: Ekin = 113861.133268
siesta: Enl = -83819.960274
siesta: DEna = -244.786414
siesta: DUscf = 54.498751
siesta: DUext = 0.033933
siesta: Exc = -19932.746661
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118089.859274
siesta: Etot = -118089.859243
siesta: FreeEng = -118089.859243
siesta: Final energy (eV):
siesta: Band Struct. = -11788.415951
siesta: Kinetic = 113861.133268
siesta: Hartree = 2162924.727076
siesta: Ext. field = 0.033933
siesta: Exch.-corr. = -19932.746661
siesta: Ion-electron =-4425747.732567
siesta: Ion-ion = 2050804.725708
siesta: Ekinion = 0.000000
siesta: Total = -118089.859243
siesta: Atomic forces (eV/Ang):
siesta: 1 0.030512 -0.014186 -0.005915
siesta: 2 0.010750 -0.012358 0.012317
siesta: 3 -0.003067 -0.009300 -0.010660
siesta: 4 0.015957 -0.006902 -0.004802
siesta: 5 -0.020539 0.003013 -0.012594
siesta: 6 -0.021049 0.010458 -0.019307
siesta: 7 -0.008836 0.003033 0.001261
siesta: 8 0.005509 0.002835 -0.015269
siesta: 9 0.016400 0.008973 0.002442
siesta: 10 0.010941 0.009284 0.014204
siesta: 11 0.002083 0.008764 0.005340
siesta: 12 -0.001201 -0.013911 0.015849
siesta: 13 -0.026474 -0.011498 -0.004407
siesta: 14 -0.025414 -0.025804 -0.022684
siesta: 15 -0.008985 0.007741 -0.002470
siesta: 16 0.025729 -0.021569 -0.039544
siesta: 17 -0.011571 -0.010294 -0.007315
siesta: 18 0.004290 0.001148 0.004837
siesta: 19 -0.006390 -0.012284 0.006510
siesta: 20 0.016051 0.014710 0.009817
siesta: 21 -0.009618 -0.003391 -0.001798
siesta: 22 -0.009138 0.011510 0.016159
siesta: 23 0.008272 0.009973 -0.029012
siesta: 24 -0.000138 0.006857 0.000371
siesta: 25 -0.007285 -0.021464 0.002465
siesta: 26 0.004465 -0.004314 -0.000357
siesta: 27 0.002603 -0.014541 -0.004454
siesta: 28 0.000019 0.004364 0.024809
siesta: 29 0.005113 -0.024206 -0.007441
siesta: 30 -0.003031 -0.004693 0.005061
siesta: 31 0.005961 -0.005402 0.001361
siesta: 32 0.018191 -0.005619 -0.004741
siesta: 33 -0.007830 -0.016190 0.004522
siesta: 34 -0.009379 -0.013747 0.002258
siesta: 35 0.002833 -0.009382 -0.003830
siesta: 36 -0.006282 -0.011592 0.014078
siesta: 37 -0.004221 -0.018035 -0.006503
siesta: 38 -0.004164 -0.008888 -0.012600
siesta: 39 -0.011827 -0.017240 -0.005082
siesta: 40 0.004759 -0.009475 -0.000375
siesta: 41 0.010637 -0.005870 -0.003100
siesta: 42 -0.005253 -0.006828 -0.005863
siesta: 43 0.002672 -0.004497 0.000534
siesta: 44 -0.009699 0.009127 0.010498
siesta: 45 0.000977 0.014399 0.010021
siesta: 46 0.000339 0.000358 -0.001405
siesta: 47 -0.000343 -0.006381 -0.000807
siesta: 48 -0.002112 0.001943 0.019218
siesta: 49 -0.006892 -0.037404 0.589574
siesta: 50 -0.005936 -0.042647 0.376912
siesta: 51 -0.028342 -0.043914 0.096060
siesta: 52 -0.003281 0.023407 0.885581
siesta: 53 0.033083 -0.051142 0.107567
siesta: 54 0.015760 0.020959 0.892842
siesta: 55 -0.062719 0.130749 0.500355
siesta: 56 0.140180 -0.023520 0.395509
siesta: 57 0.060370 0.128631 0.616699
siesta: 58 -0.150995 -0.034874 0.398111
siesta: 59 0.007968 -0.048548 0.716058
siesta: 60 0.002324 -0.006863 0.026214
siesta: 61 0.020070 -0.059765 0.018123
siesta: 62 0.005800 0.057803 -0.183045
siesta: 63 -0.048629 -0.136903 -0.116017
siesta: 64 -0.002958 0.070278 -0.031655
siesta: 65 0.034754 -0.121954 -0.089875
siesta: 66 0.005184 0.076801 -0.019044
siesta: 67 -0.002872 -0.098506 -0.197137
siesta: 68 -0.002144 0.116854 -0.130425
siesta: 69 0.023008 -0.081456 -0.271580
siesta: 70 0.070945 0.086128 -0.152718
siesta: 71 -0.016256 -0.043524 -0.288067
siesta: 72 -0.065896 0.102897 -0.162704
siesta: 73 -0.003145 0.032675 0.051364
siesta: 74 -0.003030 -0.022960 0.052411
siesta: 75 0.013872 0.035587 0.017063
siesta: 76 0.010547 -0.012058 0.065015
siesta: 77 -0.006269 0.032668 0.005386
siesta: 78 -0.002555 -0.014806 0.053335
siesta: 79 0.001539 0.013247 0.103328
siesta: 80 0.001523 -0.016431 0.023379
siesta: 81 -0.007541 0.012881 0.100691
siesta: 82 -0.007153 -0.011428 0.039994
siesta: 83 0.008585 0.007980 0.114109
siesta: 84 0.007474 -0.015071 0.049912
siesta: 85 0.014441 0.012950 0.047393
siesta: 86 0.001146 0.061902 0.049859
siesta: 87 -0.004662 0.012172 0.061061
siesta: 88 -0.004877 0.069076 0.055357
siesta: 89 -0.011884 0.009874 0.046182
siesta: 90 0.000754 0.060762 0.052405
siesta: 91 0.001382 -0.008302 -0.148988
siesta: 92 0.006241 -0.025942 -0.118392
siesta: 93 0.003142 -0.006071 -0.159379
siesta: 94 0.002326 -0.038555 -0.130778
siesta: 95 -0.005446 -0.010659 -0.157965
siesta: 96 -0.009109 -0.022836 -0.116361
siesta: 97 0.000844 0.030106 0.167561
siesta: 98 0.001380 0.012304 0.167983
siesta: 99 -0.003024 0.029907 0.171695
siesta: 100 -0.000459 0.014959 0.169554
siesta: 101 0.002720 0.028966 0.172606
siesta: 102 0.000730 0.014436 0.170565
siesta: 103 0.001600 -0.021847 0.036377
siesta: 104 0.001761 -0.016488 0.024107
siesta: 105 -0.000347 -0.021456 0.036084
siesta: 106 0.001029 -0.017140 0.017049
siesta: 107 -0.000893 -0.020344 0.036266
siesta: 108 -0.001579 -0.016710 0.019688
siesta: 109 -0.001986 -0.174168 -0.171944
siesta: 110 -0.000623 -0.160418 -0.176255
siesta: 111 0.001455 -0.173402 -0.171717
siesta: 112 0.000302 -0.160088 -0.175622
siesta: 113 -0.000544 -0.170891 -0.175563
siesta: 114 -0.000601 -0.161351 -0.175789
siesta: 115 -0.000066 0.063729 -0.208923
siesta: 116 0.000874 0.072749 -0.203191
siesta: 117 -0.000333 0.063533 -0.208321
siesta: 118 -0.002380 0.070981 -0.204437
siesta: 119 0.000096 0.059899 -0.208800
siesta: 120 -0.000364 0.072998 -0.201530
siesta: 121 0.000367 0.068778 -0.341443
siesta: 122 0.000100 0.064430 -0.339499
siesta: 123 -0.000085 0.069205 -0.335834
siesta: 124 0.000200 0.065939 -0.335799
siesta: 125 -0.000392 0.068178 -0.349462
siesta: 126 -0.000064 0.063093 -0.350921
siesta: 127 0.000085 -0.029731 -0.204789
siesta: 128 0.000009 -0.030377 -0.207383
siesta: 129 0.000023 -0.030600 -0.209788
siesta: 130 -0.000048 -0.030676 -0.209514
siesta: 131 -0.000094 -0.028631 -0.196489
siesta: 132 -0.000026 -0.028786 -0.195785
siesta: 133 -0.033444 0.017302 0.009295
siesta: 134 0.022935 -0.007682 -0.003099
siesta: ----------------------------------------
siesta: Tot 0.000198 -0.430523 -0.277748
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.011934 -0.000011 0.000033
siesta: -0.000011 -0.010831 -0.000270
siesta: 0.000033 -0.000270 -0.004871
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00010033 0.00007513 Ry/Bohr**3
siesta: 0.00921196 0.00689835 eV/Ang**3
siesta: 14.75934528 11.05248687 kBar
(Free)E+ p_basis*V_orbitals = -118035.461707
(Free)Eharris+ p_basis*V_orbitals = -118035.461741
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -1.884138
siesta: Electric dipole (Debye) = 0.000000 -0.000000 -4.789005
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.342 O
2 -0.392 O
3 -0.336 O
4 -0.375 O
5 -0.332 O
6 -0.375 O
7 -0.337 O
8 -0.377 O
9 -0.341 O
10 -0.390 O
11 -0.383 O
12 -0.316 O
13 0.414 Zn
14 0.338 Zn
15 0.413 Zn
16 0.337 Zn
17 0.350 Zn
18 0.373 Zn
19 0.386 Zn
20 0.367 Zn
21 0.387 Zn
22 0.365 Zn
23 0.383 Zn
24 0.362 Zn
25 -0.343 O
26 -0.355 O
27 -0.343 O
28 -0.355 O
29 -0.339 O
30 -0.350 O
31 -0.354 O
32 -0.339 O
33 -0.353 O
34 -0.339 O
35 -0.336 O
36 -0.357 O
37 0.342 Zn
38 0.332 Zn
39 0.340 Zn
40 0.340 Zn
41 0.340 Zn
42 0.340 Zn
43 0.346 Zn
44 0.337 Zn
45 0.341 Zn
46 0.337 Zn
47 0.347 Zn
48 0.336 Zn
49 -0.340 O
50 -0.343 O
51 -0.340 O
52 -0.349 O
53 -0.340 O
54 -0.350 O
55 -0.339 O
56 -0.339 O
57 -0.342 O
58 -0.340 O
59 -0.343 O
60 -0.338 O
61 0.341 Zn
62 0.335 Zn
63 0.332 Zn
64 0.342 Zn
65 0.332 Zn
66 0.342 Zn
67 0.346 Zn
68 0.339 Zn
69 0.343 Zn
70 0.340 Zn
71 0.344 Zn
72 0.340 Zn
73 -0.341 O
74 -0.342 O
75 -0.342 O
76 -0.342 O
77 -0.342 O
78 -0.342 O
79 -0.344 O
80 -0.344 O
81 -0.344 O
82 -0.344 O
83 -0.344 O
84 -0.344 O
85 0.327 Zn
86 0.327 Zn
87 0.327 Zn
88 0.327 Zn
89 0.327 Zn
90 0.327 Zn
91 0.358 Zn
92 0.358 Zn
93 0.358 Zn
94 0.358 Zn
95 0.358 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 0.528 Al
134 0.511 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.426 O
2 -0.468 O
3 -0.413 O
4 -0.449 O
5 -0.408 O
6 -0.449 O
7 -0.412 O
8 -0.451 O
9 -0.425 O
10 -0.466 O
11 -0.458 O
12 -0.388 O
13 0.485 Zn
14 0.410 Zn
15 0.485 Zn
16 0.410 Zn
17 0.426 Zn
18 0.441 Zn
19 0.456 Zn
20 0.442 Zn
21 0.456 Zn
22 0.440 Zn
23 0.458 Zn
24 0.431 Zn
25 -0.418 O
26 -0.430 O
27 -0.419 O
28 -0.429 O
29 -0.412 O
30 -0.424 O
31 -0.430 O
32 -0.412 O
33 -0.429 O
34 -0.412 O
35 -0.410 O
36 -0.432 O
37 0.418 Zn
38 0.408 Zn
39 0.413 Zn
40 0.415 Zn
41 0.413 Zn
42 0.415 Zn
43 0.420 Zn
44 0.411 Zn
45 0.417 Zn
46 0.411 Zn
47 0.422 Zn
48 0.411 Zn
49 -0.412 O
50 -0.415 O
51 -0.411 O
52 -0.421 O
53 -0.411 O
54 -0.422 O
55 -0.409 O
56 -0.408 O
57 -0.414 O
58 -0.411 O
59 -0.414 O
60 -0.409 O
61 0.412 Zn
62 0.407 Zn
63 0.406 Zn
64 0.413 Zn
65 0.406 Zn
66 0.413 Zn
67 0.416 Zn
68 0.411 Zn
69 0.414 Zn
70 0.412 Zn
71 0.415 Zn
72 0.412 Zn
73 -0.413 O
74 -0.414 O
75 -0.414 O
76 -0.414 O
77 -0.414 O
78 -0.414 O
79 -0.416 O
80 -0.416 O
81 -0.416 O
82 -0.416 O
83 -0.416 O
84 -0.416 O
85 0.397 Zn
86 0.397 Zn
87 0.396 Zn
88 0.396 Zn
89 0.396 Zn
90 0.396 Zn
91 0.432 Zn
92 0.431 Zn
93 0.431 Zn
94 0.431 Zn
95 0.431 Zn
96 0.431 Zn
97 -0.429 O
98 -0.429 O
99 -0.429 O
100 -0.429 O
101 -0.429 O
102 -0.429 O
103 -0.428 O
104 -0.428 O
105 -0.428 O
106 -0.428 O
107 -0.428 O
108 -0.428 O
109 0.427 Zn
110 0.427 Zn
111 0.427 Zn
112 0.426 Zn
113 0.427 Zn
114 0.427 Zn
115 0.449 Zn
116 0.449 Zn
117 0.449 Zn
118 0.449 Zn
119 0.449 Zn
120 0.449 Zn
121 -0.298 O
122 -0.298 O
123 -0.298 O
124 -0.298 O
125 -0.298 O
126 -0.298 O
127 0.063 H
128 0.062 H
129 0.063 H
130 0.062 H
131 0.062 H
132 0.062 H
133 0.656 Al
134 0.634 Al
Dipole moment in unit cell = 0.0000 -0.0000 -4.7890 D
Electric field for dipole correction = -0.000000 0.000000 0.001324 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 408 MB
* Maximum dynamic memory allocated : Node 1 = 414 MB
* Maximum dynamic memory allocated : Node 2 = 320 MB
* Maximum dynamic memory allocated : Node 3 = 317 MB
* Maximum dynamic memory allocated : Node 4 = 399 MB
* Maximum dynamic memory allocated : Node 5 = 411 MB
* Maximum dynamic memory allocated : Node 6 = 315 MB
* Maximum dynamic memory allocated : Node 7 = 314 MB
* Maximum dynamic memory allocated : Node 8 = 402 MB
* Maximum dynamic memory allocated : Node 9 = 405 MB
* Maximum dynamic memory allocated : Node 10 = 313 MB
* Maximum dynamic memory allocated : Node 11 = 313 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 598528.812 598528.812 100.00
timer: Setup 1 22.813 22.813 0.00
timer: bands 1 0.012 0.012 0.00
timer: writewave 2 130.510 261.020 0.04
timer: KSV_init 1 0.010 0.010 0.00
timer: IterMD 66 9017.148 595131.775 99.43
timer: hsparse 66 2.333 153.973 0.03
timer: overlap 66 0.975 64.371 0.01
timer: IterSCF 1114 518.967 578128.915 96.59
timer: kinefsm 132 0.876 115.626 0.02
timer: nlefsm 132 19.865 2622.185 0.44
timer: DHSCF 1181 111.546 131736.061 22.01
timer: DHSCF1 1 3.210 3.210 0.00
timer: DHSCF2 66 95.368 6294.279 1.05
timer: REORD 11955 0.014 162.654 0.03
timer: POISON 1247 2.780 3466.471 0.58
timer: DHSCF3 1181 102.982 121621.159 20.32
timer: rhoofd 1181 22.580 26666.868 4.46
timer: cellXC 1181 11.076 13080.168 2.19
timer: vmat 1180 39.914 47098.009 7.87
timer: MolMec 132 0.000 0.027 0.00
timer: diagon 1114 393.535 438398.280 73.25
timer: c-eigval 5570 24.259 135120.191 22.58
timer: c-buildHS 5570 0.121 674.258 0.11
timer: cdiag 11152 30.001 334567.669 55.90
timer: cdiag1 11152 2.130 23758.458 3.97
timer: cdiag2 11152 10.189 113631.439 18.99
timer: cdiag3 11152 16.169 180313.022 30.13
timer: cdiag4 11150 0.776 8647.889 1.44
timer: c-eigvec 5575 35.956 200457.263 33.49
timer: c-buildD 5570 18.479 102929.978 17.20
timer: DHSCF4 66 57.034 3764.225 0.63
timer: dfscf 66 52.022 3433.463 0.57
timer: overfsm 66 0.735 48.495 0.01
timer: pdos 1 2177.391 2177.391 0.36
timer: optical 1 270.980 270.980 0.05
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 49983.235 49983.235 100.00
elaps: Setup 1 1.913 1.913 0.00
elaps: bands 1 0.002 0.002 0.00
elaps: writewave 2 10.941 21.882 0.04
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 66 752.975 49696.334 99.43
elaps: hsparse 66 0.202 13.299 0.03
elaps: overlap 66 0.084 5.575 0.01
elaps: IterSCF 1114 43.335 48275.346 96.58
elaps: kinefsm 132 0.077 10.099 0.02
elaps: nlefsm 132 1.786 235.719 0.47
elaps: DHSCF 1181 9.529 11253.641 22.51
elaps: DHSCF1 1 0.268 0.268 0.00
elaps: DHSCF2 66 7.953 524.904 1.05
elaps: REORD 11955 0.001 13.681 0.03
elaps: POISON 1247 0.232 289.520 0.58
elaps: DHSCF3 1181 8.590 10144.760 20.30
elaps: rhoofd 1181 3.742 4419.478 8.84
elaps: cellXC 1181 0.923 1090.193 2.18
elaps: vmat 1180 3.328 3927.412 7.86
elaps: MolMec 132 0.000 0.005 0.00
elaps: diagon 1114 32.833 36575.891 73.18
elaps: c-eigval 5570 2.023 11268.634 22.54
elaps: c-buildHS 5570 0.011 59.450 0.12
elaps: cdiag 11152 2.492 27790.995 55.60
elaps: cdiag1 11152 0.176 1966.561 3.93
elaps: cdiag2 11152 0.850 9475.285 18.96
elaps: cdiag3 11152 1.349 15043.341 30.10
elaps: cdiag4 11150 0.059 653.179 1.31
elaps: c-eigvec 5575 2.979 16608.205 33.23
elaps: c-buildD 5570 1.560 8689.222 17.38
elaps: DHSCF4 66 8.776 579.220 1.16
elaps: dfscf 66 8.054 531.546 1.06
elaps: overfsm 66 0.065 4.267 0.01
elaps: pdos 1 204.284 204.284 0.41
elaps: optical 1 0.001 0.001 0.00
>> End of run: 8-MAY-2017 13:17:23