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 23:26:09
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-6
NumberOfAtoms 134
NumberOfSpecies 4
%block ChemicalSpeciesLabel
1 8 O
2 30 Zn
3 1 H
4 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
9.750300 11.258600 48.291120 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.476701350 0.422049840 0.378238680 1
0.484156080 0.917987310 0.376100190 1
0.980644590 0.171142530 0.379270470 1
0.983963530 0.668137120 0.375568280 1
0.654620770 0.171220200 0.379447040 1
0.651427030 0.668196300 0.375603940 1
0.817705760 0.411021190 0.379558270 1
0.817642600 0.920766380 0.374350960 1
0.158729980 0.422048790 0.378273210 1
0.151292110 0.917856420 0.376092440 1
0.317731650 0.168205060 0.377703090 1
0.317720820 0.662148770 0.379252190 1
0.642733530 0.337983550 0.365756520 2
0.650928680 0.835942440 0.365916110 2
0.992663780 0.338012460 0.365754090 2
0.984443720 0.835959470 0.365948800 2
0.317689330 0.329255220 0.363975670 2
0.317727770 0.830393110 0.367802260 2
0.485066220 0.086624550 0.367833540 2
0.485851330 0.587887210 0.363743730 2
0.150453930 0.086534360 0.367846420 2
0.149606840 0.587883010 0.363755480 2
0.817523350 0.086823340 0.363788100 2
0.817674210 0.579720990 0.367823920 2
0.650344700 0.329644490 0.323490320 1
0.650628140 0.829396940 0.322654140 1
0.985077050 0.329700780 0.323506900 1
0.984780640 0.829514220 0.322708100 1
0.317680580 0.329228790 0.322041750 1
0.317748750 0.827675290 0.323888670 1
0.485183180 0.081425820 0.323693760 1
0.483486900 0.580395610 0.321699340 1
0.150376300 0.081289990 0.323697340 1
0.151995210 0.580344100 0.321726440 1
0.817606080 0.082156530 0.321726470 1
0.817517780 0.578548820 0.323617170 1
0.817720590 0.412329370 0.309467520 2
0.817708960 0.912530840 0.309442760 2
0.150547050 0.412395880 0.309070660 2
0.152170390 0.913068070 0.309790900 2
0.484838120 0.412378100 0.309086940 2
0.483250200 0.913138290 0.309818490 2
0.649647860 0.163193000 0.308562520 2
0.652498330 0.662721980 0.308910270 2
0.317704760 0.161518930 0.308958200 2
0.317695790 0.664229630 0.307805160 2
0.985837910 0.163115520 0.308658620 2
0.982824680 0.662700140 0.309058460 2
0.817704490 0.419798980 0.267388110 1
0.817700470 0.919819950 0.267392690 1
0.151032620 0.419814110 0.267384340 1
0.151019200 0.919798040 0.267385460 1
0.484346810 0.419778650 0.267395050 1
0.484354290 0.919784560 0.267395620 1
0.651061060 0.171190900 0.265980390 1
0.651038450 0.671164670 0.265960330 1
0.984400000 0.171272690 0.266201720 1
0.984390240 0.671284660 0.266164870 1
0.317705920 0.171188890 0.266001450 1
0.317700290 0.671201330 0.266035910 1
0.817856040 0.085850280 0.253184650 2
0.817826260 0.585845360 0.253175970 2
0.484361290 0.085729780 0.253171190 2
0.484338140 0.585735500 0.253171180 2
0.150896310 0.085876630 0.253185980 2
0.150934560 0.585870680 0.253182500 2
0.317702910 0.339052480 0.252875770 2
0.317700800 0.839047060 0.252880410 2
0.984346790 0.338998440 0.252886980 2
0.984343940 0.838983090 0.252889240 2
0.651021270 0.339071820 0.252874490 2
0.651025200 0.839030620 0.252876860 2
0.817736220 0.082919340 0.211979440 1
0.817746190 0.582912810 0.211967330 1
0.484355190 0.082897260 0.211953590 1
0.484330330 0.582905170 0.211951400 1
0.150993150 0.082922070 0.211981310 1
0.151001620 0.582935200 0.211982280 1
0.317685530 0.342555400 0.211081090 1
0.317694600 0.842560000 0.211086500 1
0.984368700 0.342526980 0.211101210 1
0.984365410 0.842535340 0.211097540 1
0.651025840 0.342572510 0.211077180 1
0.651029160 0.842594290 0.211071910 1
0.984368050 0.171605260 0.200473720 2
0.984369240 0.671609230 0.200471000 2
0.317702460 0.171598400 0.200480440 2
0.317702660 0.671607720 0.200478320 2
0.651045760 0.171603040 0.200486090 2
0.651043720 0.671603070 0.200487180 2
0.151025670 0.420949070 0.194802460 2
0.151031920 0.920950830 0.194808590 2
0.817709080 0.420943060 0.194806010 2
0.817709820 0.920957510 0.194805390 2
0.484373660 0.420946670 0.194803580 2
0.484368780 0.920946690 0.194799810 2
0.317691870 0.172583730 0.159722930 1
0.317681350 0.672585460 0.159722260 1
0.984380370 0.172577570 0.159718860 1
0.984376190 0.672582870 0.159717480 1
0.651049470 0.172587790 0.159726140 1
0.651043470 0.672588260 0.159726890 1
0.817700710 0.425537840 0.152232460 1
0.817702910 0.925541680 0.152233210 1
0.484379790 0.425539580 0.152229710 1
0.484376060 0.925541260 0.152229450 1
0.151035180 0.425526430 0.152234130 1
0.151036200 0.925527380 0.152233220 1
0.484376730 0.097741370 0.144925590 2
0.484373220 0.597735110 0.144926460 2
0.151045420 0.097725340 0.144921350 2
0.151040600 0.597722040 0.144920150 2
0.817705750 0.097730970 0.144923680 2
0.817700720 0.597732570 0.144923380 2
0.984370460 0.327804350 0.138931430 2
0.984376800 0.827808360 0.138930040 2
0.651043120 0.327806360 0.138932940 2
0.651045490 0.827809120 0.138934280 2
0.317709750 0.327812420 0.138932900 2
0.317710140 0.827810050 0.138932180 2
0.484377270 0.238240990 0.116194950 1
0.484376580 0.738243180 0.116197030 1
0.817703940 0.238237320 0.116191640 1
0.817698150 0.738239890 0.116190920 1
0.151040930 0.238238060 0.116191850 1
0.151038980 0.738235220 0.116191080 1
0.484379790 0.226575530 0.096195470 3
0.484369990 0.726583530 0.096198500 3
0.817693900 0.226600750 0.096193520 3
0.817686930 0.726605000 0.096192650 3
0.151038190 0.226592390 0.096187990 3
0.151036580 0.726586920 0.096186970 3
0.317664580 0.500928690 0.411026310 4
0.652697796 0.001845277 0.411336530 4
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack # k points
3 0 0 0.000
0 3 0 0.000
0 0 1 0.000
%endblock kgrid_Monkhorst_Pack
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.243
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.547
1.000 1.000
Al 2
n=3 0 2
5.81289 3.04130
1.00000 1.00000
n=3 1 2 P 1
6.44483 5.01313
1.00000 1.00000
%endblock PAO.Basis
MeshCutoff 250.0 Ry
MaxSCFIterations 300
DM.Tolerance 5.d-4
DM.NumberPulay 10
DM.MixingWeight 0.01
Diag.DivideAndConquer .false.
SolutionMethod diagon
XC.authors PBE # Echange-correlation
XC.functional GGA
###################################################
# Simulation Type
MD.TypeOfRun CG
MD.NumCGsteps 1000
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 0.001000 GPa
MD.VariableCell .false.
%block GeometryConstraints
position from 49 to 132
%endblock GeometryConstraints
SlabDipoleCorrection .true.
#########################################
# PRINT OUTPUT DATA
#########################################
LongOutput .true.
WriteKpoints .true.
WriteCoorXmol .true.
WriteCoorStep .true.
WriteCoorCerius .true.
DM.UseSaveDM .true.
WriteDenchar .true.
COOP.Write .true.
#########################################
# PRINT PROPERTIES
#########################################
SaveRho .true.
SaveDeltaRho .true.
SaveTotalPotential .true.
SaveElectrostaticPotential .true.
SaveIonicCharge .true.
SaveTotalCharge .true.
#########################################
# PRINT CHARGES
#########################################
WriteMullikenPop = 1
WriteHirshfeldPop .true.
WriteVoronoiPop .true.
Save-Bader-Charge .true.
#########################################
# PDOS data
#########################################
%block ProjectedDensityOfStates
-15.00 10.00 0.1 500 eV
%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: pos-6
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: O Atomic number: 8
Species number: 2 Label: Zn Atomic number: 30
Species number: 3 Label: H Atomic number: 1
Species number: 4 Label: Al Atomic number: 13
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 4s02 3d10
Reading pseudopotential information in formatted form from Zn.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.14
4p( 0.00) rc: 2.14
3d(10.00) rc: 2.14
4f( 0.00) rc: 2.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
Ground state valence configuration: 3s02 3p01
Reading pseudopotential information in formatted form from Al.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 2.28
3p( 1.00) rc: 2.28
3d( 0.00) rc: 2.28
4f( 0.00) rc: 2.28
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Zn, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Al, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6530 2.2430
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 4.5740 2.2150
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.1564
V l=1 = -2*Zval/r beyond r= 1.1564
V l=2 = -2*Zval/r beyond r= 1.1564
V l=3 = -2*Zval/r beyond r= 1.1564
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1564
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213
l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603
l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496
l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 3.652725
energy = -1.750303
kinetic = 1.589425
potential(screened) = -3.339728
potential(ionic) = -11.268746
izeta = 2
rmatch = 2.271458
splitnorm = 0.234409
energy = -1.302127
kinetic = 2.819214
potential(screened) = -4.121341
potential(ionic) = -12.815617
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 4.574469
energy = -0.657900
kinetic = 4.835051
potential(screened) = -5.492951
potential(ionic) = -13.175958
izeta = 2
rmatch = 2.215368
splitnorm = 0.252799
energy = -0.122017
kinetic = 8.596159
potential(screened) = -8.718177
potential(ionic) = -17.641848
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.574469
energy = 2.147042
kinetic = 4.241155
potential(screened) = -2.094113
potential(ionic) = -8.132864
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 4.574469
atom: _________________________________________________________________________
===============================================================================
Zn Z= 30 Mass= 65.390 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.8470 5.0720
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6650 1.5470
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Zn (Z = 30)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 12.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.0764
V l=1 = -2*Zval/r beyond r= 3.0764
V l=2 = -2*Zval/r beyond r= 3.0764
V l=3 = -2*Zval/r beyond r= 3.0764
All V_l potentials equal beyond r= 2.1144
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.0764
Using large-core scheme for Vlocal
atom: Estimated core radius 3.07645
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777
atom: Maximum radius for r*vlocal+2*Zval: 3.11515
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834
l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783
l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612
l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
izeta = 1
lambda = 1.000000
rc = 6.846865
energy = -0.421513
kinetic = 0.364327
potential(screened) = -0.785840
potential(ionic) = -10.198130
izeta = 2
rmatch = 5.072261
splitnorm = 0.250691
energy = -0.300715
kinetic = 0.698757
potential(screened) = -0.999473
potential(ionic) = -11.519293
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.664824
energy = -0.769709
kinetic = 11.344692
potential(screened) = -12.114401
potential(ionic) = -29.325261
izeta = 2
rmatch = 1.566353
splitnorm = 0.239282
energy = 0.782278
kinetic = 17.889091
potential(screened) = -17.106813
potential(ionic) = -35.977884
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 4s
izeta = 1
rc = 6.846865
energy = -0.028511
kinetic = 0.688555
potential(screened) = -0.717066
potential(ionic) = -9.212158
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 0.00)
3d(10.00)
Vna: chval, zval: 12.00000 12.00000
Vna: Cut-off radius for the neutral-atom potential: 6.846865
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.477200 Ekb= -2.021939 kbcos= -0.344793
l= 1 rc= 1.434438 el= 0.001076 Ekb= -0.443447 kbcos= -0.022843
l= 2 rc= 1.470814 el= 0.002010 Ekb= -0.140544 kbcos= -0.002863
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.708991
energy = -0.457754
kinetic = 0.981121
potential(screened) = -1.438875
potential(ionic) = -1.967271
izeta = 2
rmatch = 3.759707
splitnorm = 0.150000
energy = -0.338992
kinetic = 1.585719
potential(screened) = -1.924710
potential(ionic) = -2.475126
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.708991
energy = 0.764908
kinetic = 1.475831
potential(screened) = -0.710923
potential(ionic) = -1.203369
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.708991
atom: _________________________________________________________________________
===============================================================================
Al Z= 13 Mass= 26.980 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 5.8129 3.0413
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.4448 5.0131
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Al (Z = 13)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.4534
V l=1 = -2*Zval/r beyond r= 2.4229
V l=2 = -2*Zval/r beyond r= 2.4229
V l=3 = -2*Zval/r beyond r= 2.4229
All V_l potentials equal beyond r= 2.2478
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.4534
VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776
atom: Maximum radius for r*vlocal+2*Zval: 2.30474
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046
l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417
l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097
l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
izeta = 1
lambda = 1.000000
rc = 5.812541
energy = -0.554173
kinetic = 0.409002
potential(screened) = -0.963175
potential(ionic) = -2.405428
izeta = 2
rmatch = 3.034321
splitnorm = 0.891294
energy = 3.817364
kinetic = 4.676562
potential(screened) = -0.859199
potential(ionic) = -2.231100
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 6.423871
energy = -0.162864
kinetic = 0.675764
potential(screened) = -0.838628
potential(ionic) = -2.200402
izeta = 2
rmatch = 5.002874
splitnorm = 0.266355
energy = -0.011336
kinetic = 1.103145
potential(screened) = -1.114481
potential(ionic) = -2.589707
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 3p
izeta = 1
rc = 6.423871
energy = 0.396031
kinetic = 1.061177
potential(screened) = -0.665146
potential(ionic) = -1.955564
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
3s( 2.00)
3p( 1.00)
Vna: chval, zval: 3.00000 3.00000
Vna: Cut-off radius for the neutral-atom potential: 6.423871
comcore: Pseudo-core radius Rcore= 3.395648
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 30 Zn # Species index, atomic number, species label
3 1 H # Species index, atomic number, species label
4 13 Al # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.271
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.566
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.709 3.760
1.000 1.000
Al 2 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.813 3.034
1.000 1.000
n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.424 5.003
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Fractional
siesta: Atomic coordinates (Bohr) and species
siesta: 8.78341 8.97940 34.51694 1 1
siesta: 8.92077 19.53080 34.32179 1 2
siesta: 18.06877 3.64117 34.61110 1 3
siesta: 18.12993 14.21507 34.27324 1 4
siesta: 12.06165 3.64283 34.62721 1 5
siesta: 12.00281 14.21633 34.27650 1 6
siesta: 15.06656 8.74475 34.63736 1 7
siesta: 15.06540 19.58993 34.16216 1 8
siesta: 2.92466 8.97937 34.52009 1 9
siesta: 2.78762 19.52802 34.32108 1 10
siesta: 5.85433 3.57868 34.46806 1 11
siesta: 5.85413 14.08766 34.60943 1 12
siesta: 11.84262 7.19083 33.37785 2 13
siesta: 11.99362 17.78524 33.39242 2 14
siesta: 18.29023 7.19144 33.37763 2 15
siesta: 18.13877 17.78561 33.39540 2 16
siesta: 5.85355 7.00513 33.21534 2 17
siesta: 5.85426 17.66718 33.56454 2 18
siesta: 8.93754 1.84300 33.56740 2 19
siesta: 8.95201 12.50770 33.19417 2 20
siesta: 2.77217 1.84108 33.56857 2 21
siesta: 2.75657 12.50761 33.19524 2 22
siesta: 15.06320 1.84723 33.19822 2 23
siesta: 15.06598 12.33396 33.56652 2 24
siesta: 11.98286 7.01341 29.52077 1 25
siesta: 11.98809 17.64598 29.44446 1 26
siesta: 18.15044 7.01461 29.52228 1 27
siesta: 18.14498 17.64848 29.44938 1 28
siesta: 5.85339 7.00457 29.38857 1 29
siesta: 5.85465 17.60935 29.55712 1 30
siesta: 8.93970 1.73239 29.53933 1 31
siesta: 8.90844 12.34831 29.35733 1 32
siesta: 2.77074 1.72950 29.53966 1 33
siesta: 2.80057 12.34721 29.35980 1 34
siesta: 15.06472 1.74794 29.35980 1 35
siesta: 15.06310 12.30902 29.53234 1 36
siesta: 15.06683 8.77259 28.24109 2 37
siesta: 15.06662 19.41471 28.23883 2 38
siesta: 2.77389 8.77400 28.20487 2 39
siesta: 2.80380 19.42614 28.27060 2 40
siesta: 8.93334 8.77362 28.20636 2 41
siesta: 8.90408 19.42764 28.27311 2 42
siesta: 11.97002 3.47204 28.15850 2 43
siesta: 12.02255 14.09986 28.19023 2 44
siesta: 5.85384 3.43642 28.19461 2 45
siesta: 5.85367 14.13194 28.08938 2 46
siesta: 18.16446 3.47039 28.16727 2 47
siesta: 18.10894 14.09940 28.20376 2 48
siesta: 15.06654 8.93151 24.40104 1 49
siesta: 15.06646 19.56979 24.40146 1 50
siesta: 2.78284 8.93183 24.40070 1 51
siesta: 2.78259 19.56933 24.40080 1 52
siesta: 8.92429 8.93108 24.40168 1 53
siesta: 8.92442 19.56904 24.40173 1 54
siesta: 11.99606 3.64220 24.27258 1 55
siesta: 11.99565 14.27948 24.27075 1 56
siesta: 18.13797 3.64394 24.29278 1 57
siesta: 18.13779 14.28204 24.28941 1 58
siesta: 5.85386 3.64216 24.27450 1 59
siesta: 5.85376 14.28026 24.27765 1 60
siesta: 15.06933 1.82652 23.10488 2 61
siesta: 15.06878 12.46426 23.10409 2 62
siesta: 8.92455 1.82396 23.10365 2 63
siesta: 8.92413 12.46192 23.10365 2 64
siesta: 2.78033 1.82708 23.10500 2 65
siesta: 2.78103 12.46480 23.10468 2 66
siesta: 5.85380 7.21357 23.07669 2 67
siesta: 5.85377 17.85130 23.07711 2 68
siesta: 18.13699 7.21242 23.07771 2 69
siesta: 18.13693 17.84993 23.07792 2 70
siesta: 11.99533 7.21398 23.07657 2 71
siesta: 11.99540 17.85095 23.07679 2 72
siesta: 15.06712 1.76417 19.34461 1 73
siesta: 15.06730 12.40187 19.34351 1 74
siesta: 8.92444 1.76370 19.34225 1 75
siesta: 8.92398 12.40170 19.34205 1 76
siesta: 2.78211 1.76422 19.34478 1 77
siesta: 2.78227 12.40234 19.34487 1 78
siesta: 5.85348 7.28810 19.26263 1 79
siesta: 5.85365 17.92604 19.26313 1 80
siesta: 18.13739 7.28749 19.26447 1 81
siesta: 18.13733 17.92551 19.26413 1 82
siesta: 11.99541 7.28846 19.26228 1 83
siesta: 11.99548 17.92677 19.26180 1 84
siesta: 18.13738 3.65102 18.29464 2 85
siesta: 18.13740 14.28894 18.29439 2 86
siesta: 5.85380 3.65087 18.29525 2 87
siesta: 5.85380 14.28891 18.29506 2 88
siesta: 11.99578 3.65097 18.29576 2 89
siesta: 11.99574 14.28881 18.29586 2 90
siesta: 2.78271 8.95598 17.77709 2 91
siesta: 2.78282 19.59385 17.77765 2 92
siesta: 15.06662 8.95585 17.77742 2 93
siesta: 15.06663 19.59400 17.77736 2 94
siesta: 8.92478 8.95593 17.77720 2 95
siesta: 8.92469 19.59377 17.77685 2 96
siesta: 5.85360 3.67184 14.57584 1 97
siesta: 5.85341 14.30971 14.57578 1 98
siesta: 18.13761 3.67170 14.57547 1 99
siesta: 18.13753 14.30966 14.57534 1 100
siesta: 11.99585 3.67192 14.57613 1 101
siesta: 11.99574 14.30977 14.57620 1 102
siesta: 15.06647 9.05361 13.89228 1 103
siesta: 15.06651 19.69153 13.89235 1 104
siesta: 8.92489 9.05364 13.89203 1 105
siesta: 8.92482 19.69152 13.89201 1 106
siesta: 2.78288 9.05336 13.89243 1 107
siesta: 2.78290 19.69122 13.89235 1 108
siesta: 8.92484 2.07951 13.22548 2 109
siesta: 8.92477 12.71722 13.22556 2 110
siesta: 2.78307 2.07917 13.22509 2 111
siesta: 2.78298 12.71694 13.22498 2 112
siesta: 15.06656 2.07929 13.22530 2 113
siesta: 15.06647 12.71717 13.22528 2 114
siesta: 18.13742 6.97426 12.67847 2 115
siesta: 18.13754 17.61218 12.67834 2 116
siesta: 11.99573 6.97430 12.67861 2 117
siesta: 11.99578 17.61220 12.67873 2 118
siesta: 5.85393 6.97443 12.67860 2 119
siesta: 5.85394 17.61222 12.67854 2 120
siesta: 8.92485 5.06874 10.60361 1 121
siesta: 8.92483 15.70662 10.60380 1 122
siesta: 15.06653 5.06866 10.60330 1 123
siesta: 15.06642 15.70655 10.60324 1 124
siesta: 2.78299 5.06868 10.60332 1 125
siesta: 2.78295 15.70646 10.60325 1 126
siesta: 8.92489 4.82055 8.77851 3 127
siesta: 8.92471 15.45856 8.77879 3 128
siesta: 15.06634 4.82108 8.77833 3 129
siesta: 15.06621 15.45901 8.77826 3 130
siesta: 2.78294 4.82091 8.77783 3 131
siesta: 2.78291 15.45863 8.77774 3 132
siesta: 5.85310 10.65760 37.50904 4 133
siesta: 12.02622 0.03926 37.53735 4 134
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):
0.47670135 0.42204984 0.37823868 1 1 O
0.48415608 0.91798731 0.37610019 1 2 O
0.98064459 0.17114253 0.37927047 1 3 O
0.98396353 0.66813712 0.37556828 1 4 O
0.65462077 0.17122020 0.37944704 1 5 O
0.65142703 0.66819630 0.37560394 1 6 O
0.81770576 0.41102119 0.37955827 1 7 O
0.81764260 0.92076638 0.37435096 1 8 O
0.15872998 0.42204879 0.37827321 1 9 O
0.15129211 0.91785642 0.37609244 1 10 O
0.31773165 0.16820506 0.37770309 1 11 O
0.31772082 0.66214877 0.37925219 1 12 O
0.64273353 0.33798355 0.36575652 2 13 Zn
0.65092868 0.83594244 0.36591611 2 14 Zn
0.99266378 0.33801246 0.36575409 2 15 Zn
0.98444372 0.83595947 0.36594880 2 16 Zn
0.31768933 0.32925522 0.36397567 2 17 Zn
0.31772777 0.83039311 0.36780226 2 18 Zn
0.48506622 0.08662455 0.36783354 2 19 Zn
0.48585133 0.58788721 0.36374373 2 20 Zn
0.15045393 0.08653436 0.36784642 2 21 Zn
0.14960684 0.58788301 0.36375548 2 22 Zn
0.81752335 0.08682334 0.36378810 2 23 Zn
0.81767421 0.57972099 0.36782392 2 24 Zn
0.65034470 0.32964449 0.32349032 1 25 O
0.65062814 0.82939694 0.32265414 1 26 O
0.98507705 0.32970078 0.32350690 1 27 O
0.98478064 0.82951422 0.32270810 1 28 O
0.31768058 0.32922879 0.32204175 1 29 O
0.31774875 0.82767529 0.32388867 1 30 O
0.48518318 0.08142582 0.32369376 1 31 O
0.48348690 0.58039561 0.32169934 1 32 O
0.15037630 0.08128999 0.32369734 1 33 O
0.15199521 0.58034410 0.32172644 1 34 O
0.81760608 0.08215653 0.32172647 1 35 O
0.81751778 0.57854882 0.32361717 1 36 O
0.81772059 0.41232937 0.30946752 2 37 Zn
0.81770896 0.91253084 0.30944276 2 38 Zn
0.15054705 0.41239588 0.30907066 2 39 Zn
0.15217039 0.91306807 0.30979090 2 40 Zn
0.48483812 0.41237810 0.30908694 2 41 Zn
0.48325020 0.91313829 0.30981849 2 42 Zn
0.64964786 0.16319300 0.30856252 2 43 Zn
0.65249833 0.66272198 0.30891027 2 44 Zn
0.31770476 0.16151893 0.30895820 2 45 Zn
0.31769579 0.66422963 0.30780516 2 46 Zn
0.98583791 0.16311552 0.30865862 2 47 Zn
0.98282468 0.66270014 0.30905846 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31766458 0.50092869 0.41102631 4 133 Al
0.65269780 0.00184528 0.41133653 4 134 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 = 169 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12406.385641
siesta: Eions = 140253.829175
siesta: Ena = 12254.710150
siesta: Ekin = 113551.390822
siesta: Enl = -83703.932615
siesta: DEna = -0.003025
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19883.311640
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118178.233814
siesta: Etot = -118034.975483
siesta: FreeEng = -118034.975483
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118178.2338 -118034.9755 -118034.9755 1.8814 -5.9191
timer: Routine,Calls,Time,% = IterSCF 1 733.729 93.93
elaps: Routine,Calls,Wall,% = IterSCF 1 61.612 94.23
Dipole moment in unit cell = 0.0000 0.0000 27.5896 D
Electric field for dipole correction = 0.000000 -0.000000 -0.007626 Ry/Bohr/e
siesta: 2 -118788.3490 -117886.8224 -117886.8224 26.5755 3.8308
Dipole moment in unit cell = 0.0000 0.0000 0.8415 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 3 -118133.5276 -118044.9160 -118045.0565 1.6932 -5.6935
Dipole moment in unit cell = 0.0000 0.0000 1.7625 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 4 -118091.2330 -118050.8867 -118050.9394 1.2431 -3.9232
Dipole moment in unit cell = 0.0000 0.0000 2.2827 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000631 Ry/Bohr/e
siesta: 5 -118109.4032 -118040.9900 -118041.0584 1.2141 -2.3305
Dipole moment in unit cell = 0.0000 0.0000 1.9718 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000545 Ry/Bohr/e
siesta: 6 -118109.6422 -118040.1714 -118040.2564 0.8642 -2.3369
Dipole moment in unit cell = 0.0000 0.0000 0.4943 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000137 Ry/Bohr/e
siesta: 7 -118105.4629 -118039.9126 -118040.0310 0.7845 -2.7505
Dipole moment in unit cell = 0.0000 -0.0000 -2.1981 D
Electric field for dipole correction = 0.000000 0.000000 0.000608 Ry/Bohr/e
siesta: 8 -118104.4662 -118038.0139 -118038.1040 1.2110 -3.1840
Dipole moment in unit cell = 0.0000 -0.0000 -4.3365 D
Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 9 -118100.8532 -118038.0554 -118038.0972 1.3152 -3.7375
Dipole moment in unit cell = 0.0000 -0.0000 -11.1229 D
Electric field for dipole correction = 0.000000 0.000000 0.003074 Ry/Bohr/e
siesta: 10 -118108.0817 -118036.5229 -118036.5838 0.9291 -4.6072
Dipole moment in unit cell = 0.0000 -0.0000 -11.9717 D
Electric field for dipole correction = 0.000000 0.000000 0.003309 Ry/Bohr/e
siesta: 11 -118112.8913 -118034.1715 -118034.1907 0.9346 -4.6372
Dipole moment in unit cell = 0.0000 -0.0000 -8.9536 D
Electric field for dipole correction = 0.000000 0.000000 0.002475 Ry/Bohr/e
siesta: 12 -118103.7308 -118038.8235 -118038.8515 0.9126 -5.2919
Dipole moment in unit cell = 0.0000 -0.0000 -2.9246 D
Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e
siesta: 13 -118092.7642 -118043.0800 -118043.0820 0.7280 -4.9356
Dipole moment in unit cell = 0.0000 -0.0000 -2.6334 D
Electric field for dipole correction = 0.000000 0.000000 0.000728 Ry/Bohr/e
siesta: 14 -118091.6409 -118043.3824 -118043.4341 0.7500 -4.9422
Dipole moment in unit cell = 0.0000 -0.0000 -2.5971 D
Electric field for dipole correction = 0.000000 0.000000 0.000718 Ry/Bohr/e
siesta: 15 -118091.5519 -118043.2752 -118043.3439 0.7576 -4.9251
Dipole moment in unit cell = 0.0000 -0.0000 -2.8163 D
Electric field for dipole correction = 0.000000 0.000000 0.000778 Ry/Bohr/e
siesta: 16 -118091.5521 -118043.6413 -118043.6992 0.7349 -4.9740
Dipole moment in unit cell = 0.0000 -0.0000 -4.0153 D
Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e
siesta: 17 -118089.3111 -118044.4232 -118044.5002 0.7113 -5.0680
Dipole moment in unit cell = 0.0000 -0.0000 -6.1980 D
Electric field for dipole correction = 0.000000 0.000000 0.001713 Ry/Bohr/e
siesta: 18 -118087.8892 -118045.2480 -118045.2868 0.4707 -5.1764
Dipole moment in unit cell = 0.0000 -0.0000 -5.3732 D
Electric field for dipole correction = 0.000000 0.000000 0.001485 Ry/Bohr/e
siesta: 19 -118085.7597 -118046.0485 -118046.0703 0.6112 -5.1006
Dipole moment in unit cell = 0.0000 -0.0000 -5.5015 D
Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 20 -118085.8266 -118046.1295 -118046.1836 0.5465 -5.1208
Dipole moment in unit cell = 0.0000 -0.0000 -6.1230 D
Electric field for dipole correction = 0.000000 0.000000 0.001692 Ry/Bohr/e
siesta: 21 -118085.8227 -118046.6161 -118046.6729 0.4650 -5.1625
Dipole moment in unit cell = 0.0000 -0.0000 -6.8234 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 22 -118085.0011 -118048.3615 -118048.4202 0.6686 -5.1991
Dipole moment in unit cell = 0.0000 -0.0000 -7.0283 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 23 -118084.4729 -118049.1189 -118049.1891 0.7463 -5.1049
Dipole moment in unit cell = 0.0000 -0.0000 -6.6270 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: 24 -118084.4378 -118048.7619 -118048.8325 0.7277 -5.1281
Dipole moment in unit cell = 0.0000 -0.0000 -6.8155 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 25 -118084.3189 -118049.2888 -118049.3541 0.6841 -5.1275
Dipole moment in unit cell = 0.0000 -0.0000 -6.7346 D
Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e
siesta: 26 -118083.9040 -118051.0474 -118051.1162 0.4674 -5.0939
Dipole moment in unit cell = 0.0000 -0.0000 -7.1618 D
Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e
siesta: 27 -118083.7130 -118053.5524 -118053.6189 0.8663 -4.7605
Dipole moment in unit cell = 0.0000 -0.0000 -7.1374 D
Electric field for dipole correction = 0.000000 0.000000 0.001973 Ry/Bohr/e
siesta: 28 -118083.6766 -118053.4330 -118053.4823 0.7722 -4.7804
Dipole moment in unit cell = 0.0000 -0.0000 -7.1598 D
Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e
siesta: 29 -118083.5879 -118053.5306 -118053.5821 0.7863 -4.7386
Dipole moment in unit cell = 0.0000 -0.0000 -6.9512 D
Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e
siesta: 30 -118083.1563 -118053.7674 -118053.8234 0.7766 -4.8745
Dipole moment in unit cell = 0.0000 -0.0000 -6.6006 D
Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e
siesta: 31 -118082.8411 -118053.9782 -118054.0410 0.5694 -5.0422
Dipole moment in unit cell = 0.0000 -0.0000 -6.4920 D
Electric field for dipole correction = 0.000000 0.000000 0.001794 Ry/Bohr/e
siesta: 32 -118082.5995 -118056.7739 -118056.8429 0.6697 -4.9549
Dipole moment in unit cell = 0.0000 -0.0000 -6.5516 D
Electric field for dipole correction = 0.000000 0.000000 0.001811 Ry/Bohr/e
siesta: 33 -118082.5355 -118057.2361 -118057.2960 0.5796 -4.9593
Dipole moment in unit cell = 0.0000 -0.0000 -6.9236 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 34 -118082.4186 -118057.4375 -118057.5018 0.4189 -4.8869
Dipole moment in unit cell = 0.0000 -0.0000 -7.3192 D
Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e
siesta: 35 -118082.3578 -118057.1105 -118057.1796 0.3620 -4.8363
Dipole moment in unit cell = 0.0000 -0.0000 -6.5778 D
Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e
siesta: 36 -118082.5582 -118056.1335 -118056.1930 0.3966 -5.0020
Dipole moment in unit cell = 0.0000 -0.0000 -6.7035 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 37 -118082.3705 -118056.5575 -118056.6197 0.4616 -4.9423
Dipole moment in unit cell = 0.0000 -0.0000 -6.5114 D
Electric field for dipole correction = 0.000000 0.000000 0.001800 Ry/Bohr/e
siesta: 38 -118082.6333 -118056.1033 -118056.1662 0.3847 -5.0262
Dipole moment in unit cell = 0.0000 -0.0000 -6.9093 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 39 -118082.4413 -118056.3812 -118056.4439 0.3758 -4.9205
Dipole moment in unit cell = 0.0000 -0.0000 -6.1930 D
Electric field for dipole correction = 0.000000 0.000000 0.001712 Ry/Bohr/e
siesta: 40 -118082.3574 -118057.5652 -118057.6261 0.3674 -5.0069
Dipole moment in unit cell = 0.0000 -0.0000 -5.5525 D
Electric field for dipole correction = 0.000000 0.000000 0.001535 Ry/Bohr/e
siesta: 41 -118082.1612 -118059.1295 -118059.1913 0.3887 -5.0557
Dipole moment in unit cell = 0.0000 -0.0000 -5.5754 D
Electric field for dipole correction = 0.000000 0.000000 0.001541 Ry/Bohr/e
siesta: 42 -118082.1028 -118059.2622 -118059.3589 0.3517 -5.0412
Dipole moment in unit cell = 0.0000 -0.0000 -5.6749 D
Electric field for dipole correction = 0.000000 0.000000 0.001569 Ry/Bohr/e
siesta: 43 -118082.1580 -118059.2330 -118059.3358 0.3526 -5.0357
Dipole moment in unit cell = 0.0000 -0.0000 -5.5640 D
Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e
siesta: 44 -118082.1597 -118060.4310 -118060.5213 0.3415 -5.0334
Dipole moment in unit cell = 0.0000 -0.0000 -5.5042 D
Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 45 -118082.1155 -118060.9740 -118061.0650 0.3344 -5.0312
Dipole moment in unit cell = 0.0000 -0.0000 -5.9826 D
Electric field for dipole correction = 0.000000 0.000000 0.001654 Ry/Bohr/e
siesta: 46 -118081.9700 -118061.7495 -118061.8398 0.3150 -4.9447
Dipole moment in unit cell = 0.0000 -0.0000 -5.5670 D
Electric field for dipole correction = 0.000000 0.000000 0.001539 Ry/Bohr/e
siesta: 47 -118081.9936 -118062.3427 -118062.4218 0.3106 -4.9999
Dipole moment in unit cell = 0.0000 -0.0000 -5.3116 D
Electric field for dipole correction = 0.000000 0.000000 0.001468 Ry/Bohr/e
siesta: 48 -118081.9816 -118063.2974 -118063.3829 0.3028 -5.0446
Dipole moment in unit cell = 0.0000 -0.0000 -5.4835 D
Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 49 -118081.8946 -118063.6270 -118063.7222 0.2968 -5.0217
Dipole moment in unit cell = 0.0000 -0.0000 -4.8545 D
Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 50 -118081.9979 -118064.3966 -118064.4887 0.3016 -5.0916
Dipole moment in unit cell = 0.0000 -0.0000 -4.8537 D
Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 51 -118081.9997 -118064.3828 -118064.5040 0.3038 -5.0915
Dipole moment in unit cell = 0.0000 -0.0000 -5.1964 D
Electric field for dipole correction = 0.000000 0.000000 0.001436 Ry/Bohr/e
siesta: 52 -118081.8492 -118064.4343 -118064.5556 0.2931 -5.0492
Dipole moment in unit cell = 0.0000 -0.0000 -5.2456 D
Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 53 -118081.8563 -118064.3702 -118064.4790 0.2896 -5.0458
Dipole moment in unit cell = 0.0000 -0.0000 -5.2298 D
Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 54 -118081.8553 -118064.0815 -118064.1878 0.2924 -5.0520
Dipole moment in unit cell = 0.0000 -0.0000 -5.2937 D
Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 55 -118081.8509 -118063.5998 -118063.7057 0.2965 -5.0481
Dipole moment in unit cell = 0.0000 -0.0000 -5.5273 D
Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e
siesta: 56 -118081.8549 -118063.1332 -118063.2354 0.2985 -5.0207
Dipole moment in unit cell = 0.0000 -0.0000 -5.4686 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 57 -118081.8446 -118063.3070 -118063.4012 0.2960 -5.0262
Dipole moment in unit cell = 0.0000 -0.0000 -5.3422 D
Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 58 -118081.8118 -118063.9005 -118063.9974 0.2875 -5.0277
Dipole moment in unit cell = 0.0000 -0.0000 -4.6922 D
Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 59 -118082.0215 -118064.4281 -118064.5328 0.4976 -5.0882
Dipole moment in unit cell = 0.0000 -0.0000 -5.4686 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 60 -118081.8348 -118063.3308 -118063.4498 0.3028 -5.0224
Dipole moment in unit cell = 0.0000 -0.0000 -5.2756 D
Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 61 -118081.8589 -118063.8224 -118063.9240 0.2912 -5.0534
Dipole moment in unit cell = 0.0000 -0.0000 -4.7832 D
Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: 62 -118081.9419 -118065.1257 -118065.2310 0.4863 -5.0711
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: 63 -118081.8689 -118066.7450 -118066.8670 0.4562 -5.0559
Dipole moment in unit cell = 0.0000 -0.0000 -5.1029 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 64 -118081.8260 -118067.2545 -118067.3777 0.3436 -5.0463
Dipole moment in unit cell = 0.0000 -0.0000 -5.3850 D
Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 65 -118081.8339 -118067.0888 -118067.2057 0.2439 -5.0274
Dipole moment in unit cell = 0.0000 -0.0000 -5.0652 D
Electric field for dipole correction = 0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 66 -118081.8239 -118068.8376 -118068.9382 0.3419 -5.0612
Dipole moment in unit cell = 0.0000 -0.0000 -5.2063 D
Electric field for dipole correction = 0.000000 0.000000 0.001439 Ry/Bohr/e
siesta: 67 -118081.8264 -118068.9568 -118069.0739 0.2914 -5.0479
Dipole moment in unit cell = 0.0000 -0.0000 -5.1469 D
Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 68 -118081.8149 -118068.4471 -118068.5576 0.3307 -5.0552
Dipole moment in unit cell = 0.0000 -0.0000 -5.1388 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 69 -118081.7800 -118068.3441 -118068.4567 0.3365 -5.0433
Dipole moment in unit cell = 0.0000 -0.0000 -5.1046 D
Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 70 -118081.8398 -118068.4063 -118068.5204 0.3345 -5.0649
Dipole moment in unit cell = 0.0000 -0.0000 -5.3981 D
Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 71 -118081.7502 -118067.4857 -118067.5995 0.2989 -5.0057
Dipole moment in unit cell = 0.0000 -0.0000 -5.4259 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 72 -118081.7464 -118067.0123 -118067.1218 0.3592 -5.0047
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: 73 -118081.7692 -118067.8836 -118067.9916 0.3909 -5.0567
Dipole moment in unit cell = 0.0000 -0.0000 -5.1126 D
Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 74 -118081.7928 -118067.4541 -118067.5723 0.3693 -5.0575
Dipole moment in unit cell = 0.0000 -0.0000 -5.2983 D
Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 75 -118081.7299 -118068.6955 -118068.8089 0.3511 -5.0183
Dipole moment in unit cell = 0.0000 -0.0000 -5.3470 D
Electric field for dipole correction = 0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: 76 -118081.7330 -118070.4713 -118070.5790 0.2748 -5.0100
Dipole moment in unit cell = 0.0000 -0.0000 -5.2552 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 77 -118081.7177 -118071.2967 -118071.4017 0.2761 -5.0104
Dipole moment in unit cell = 0.0000 -0.0000 -5.1574 D
Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e
siesta: 78 -118081.7272 -118071.8101 -118071.9226 0.2698 -5.0211
Dipole moment in unit cell = 0.0000 -0.0000 -5.1568 D
Electric field for dipole correction = 0.000000 0.000000 0.001425 Ry/Bohr/e
siesta: 79 -118081.7317 -118072.3754 -118072.4938 0.3125 -5.0165
Dipole moment in unit cell = 0.0000 -0.0000 -4.9761 D
Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e
siesta: 80 -118081.7321 -118072.1161 -118072.2372 0.3273 -5.0101
Dipole moment in unit cell = 0.0000 -0.0000 -5.0618 D
Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 81 -118081.7243 -118071.7561 -118071.8831 0.3148 -4.9891
Dipole moment in unit cell = 0.0000 -0.0000 -5.1022 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 82 -118081.7440 -118071.8051 -118071.9277 0.4002 -4.9844
Dipole moment in unit cell = 0.0000 -0.0000 -5.0480 D
Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e
siesta: 83 -118081.7073 -118073.2099 -118073.3332 0.4147 -4.9747
Dipole moment in unit cell = 0.0000 -0.0000 -5.0476 D
Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e
siesta: 84 -118081.6605 -118076.7014 -118076.8222 0.2337 -4.9325
Dipole moment in unit cell = 0.0000 -0.0000 -5.0292 D
Electric field for dipole correction = 0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 85 -118081.6490 -118076.2149 -118076.3268 0.2416 -4.9468
Dipole moment in unit cell = 0.0000 -0.0000 -5.0031 D
Electric field for dipole correction = 0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 86 -118081.6597 -118075.8726 -118075.9844 0.2500 -4.9555
Dipole moment in unit cell = 0.0000 -0.0000 -5.0695 D
Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 87 -118081.6447 -118076.8852 -118076.9962 0.2243 -4.9312
Dipole moment in unit cell = 0.0000 -0.0000 -5.0913 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 88 -118081.6399 -118077.2393 -118077.3519 0.2104 -4.9297
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: 89 -118081.6355 -118077.9508 -118078.0601 0.1946 -4.9272
Dipole moment in unit cell = 0.0000 -0.0000 -5.0107 D
Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 90 -118081.6264 -118077.8311 -118077.9398 0.1826 -4.9274
Dipole moment in unit cell = 0.0000 -0.0000 -5.2209 D
Electric field for dipole correction = 0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 91 -118081.5727 -118078.8568 -118078.9664 0.1048 -4.8595
Dipole moment in unit cell = 0.0000 -0.0000 -5.2357 D
Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 92 -118081.5731 -118078.3924 -118078.5037 0.1045 -4.8652
Dipole moment in unit cell = 0.0000 -0.0000 -5.2449 D
Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 93 -118081.5714 -118078.2817 -118078.3914 0.1090 -4.8664
Dipole moment in unit cell = 0.0000 -0.0000 -5.2482 D
Electric field for dipole correction = 0.000000 0.000000 0.001451 Ry/Bohr/e
siesta: 94 -118081.5699 -118078.1152 -118078.2245 0.1114 -4.8680
Dipole moment in unit cell = 0.0000 -0.0000 -5.2353 D
Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 95 -118081.5625 -118077.5594 -118077.6681 0.1196 -4.8733
Dipole moment in unit cell = 0.0000 -0.0000 -5.1390 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 96 -118081.5582 -118077.6546 -118077.7625 0.1230 -4.8816
Dipole moment in unit cell = 0.0000 -0.0000 -5.1505 D
Electric field for dipole correction = 0.000000 0.000000 0.001424 Ry/Bohr/e
siesta: 97 -118081.5590 -118077.6543 -118077.7647 0.1221 -4.8800
Dipole moment in unit cell = 0.0000 -0.0000 -5.1830 D
Electric field for dipole correction = 0.000000 0.000000 0.001433 Ry/Bohr/e
siesta: 98 -118081.5610 -118078.8462 -118078.9568 0.0834 -4.8615
Dipole moment in unit cell = 0.0000 -0.0000 -5.2342 D
Electric field for dipole correction = 0.000000 0.000000 0.001447 Ry/Bohr/e
siesta: 99 -118081.5648 -118078.8117 -118078.9218 0.0796 -4.8557
Dipole moment in unit cell = 0.0000 -0.0000 -5.2099 D
Electric field for dipole correction = 0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 100 -118081.5624 -118078.8302 -118078.9394 0.0856 -4.8595
Dipole moment in unit cell = 0.0000 -0.0000 -5.2763 D
Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 101 -118081.5620 -118078.8742 -118078.9840 0.0791 -4.8451
Dipole moment in unit cell = 0.0000 -0.0000 -5.2622 D
Electric field for dipole correction = 0.000000 0.000000 0.001454 Ry/Bohr/e
siesta: 102 -118081.5623 -118078.7931 -118078.9015 0.0819 -4.8521
Dipole moment in unit cell = 0.0000 -0.0000 -5.2433 D
Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 103 -118081.5611 -118078.7814 -118078.8894 0.0777 -4.8530
Dipole moment in unit cell = 0.0000 -0.0000 -5.2538 D
Electric field for dipole correction = 0.000000 0.000000 0.001452 Ry/Bohr/e
siesta: 104 -118081.5610 -118078.7728 -118078.8811 0.0806 -4.8524
Dipole moment in unit cell = 0.0000 -0.0000 -5.2326 D
Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 105 -118081.5683 -118079.7346 -118079.8432 0.0433 -4.8506
Dipole moment in unit cell = 0.0000 -0.0000 -5.1898 D
Electric field for dipole correction = 0.000000 0.000000 0.001434 Ry/Bohr/e
siesta: 106 -118081.5727 -118079.6721 -118079.7821 0.0330 -4.8655
Dipole moment in unit cell = 0.0000 -0.0000 -5.1163 D
Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 107 -118081.5681 -118080.4082 -118080.5171 0.0379 -4.8722
Dipole moment in unit cell = 0.0000 -0.0000 -5.1351 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 108 -118081.5676 -118080.2497 -118080.3613 0.0325 -4.8721
Dipole moment in unit cell = 0.0000 -0.0000 -5.2218 D
Electric field for dipole correction = 0.000000 0.000000 0.001443 Ry/Bohr/e
siesta: 109 -118081.5640 -118080.5492 -118080.6594 0.0451 -4.8553
Dipole moment in unit cell = 0.0000 -0.0000 -5.3085 D
Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 110 -118081.5597 -118080.5109 -118080.6206 0.0384 -4.8392
Dipole moment in unit cell = 0.0000 -0.0000 -5.3338 D
Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 111 -118081.5562 -118080.8691 -118080.9776 0.0352 -4.8290
Dipole moment in unit cell = 0.0000 -0.0000 -5.3059 D
Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 112 -118081.5550 -118080.8915 -118081.0002 0.0322 -4.8328
Dipole moment in unit cell = 0.0000 -0.0000 -5.1706 D
Electric field for dipole correction = 0.000000 0.000000 0.001429 Ry/Bohr/e
siesta: 113 -118081.5431 -118081.6631 -118081.7718 0.0281 -4.8307
Dipole moment in unit cell = 0.0000 -0.0000 -5.2769 D
Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 114 -118081.5457 -118081.5601 -118081.6698 0.0249 -4.8145
Dipole moment in unit cell = 0.0000 -0.0000 -5.2682 D
Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 115 -118081.5450 -118081.6487 -118081.7559 0.0250 -4.8137
Dipole moment in unit cell = 0.0000 -0.0000 -5.2437 D
Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 116 -118081.5436 -118081.8092 -118081.9166 0.0251 -4.8141
Dipole moment in unit cell = 0.0000 -0.0000 -5.2441 D
Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 117 -118081.5421 -118081.9319 -118082.0398 0.0233 -4.8120
Dipole moment in unit cell = 0.0000 -0.0000 -5.2561 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 118 -118081.5380 -118081.5756 -118081.6843 0.0185 -4.8161
Dipole moment in unit cell = 0.0000 -0.0000 -5.2802 D
Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 119 -118081.5373 -118081.0475 -118081.1575 0.0215 -4.8324
Dipole moment in unit cell = 0.0000 -0.0000 -5.2330 D
Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: 120 -118081.5355 -118081.2873 -118081.3955 0.0139 -4.8355
Dipole moment in unit cell = 0.0000 -0.0000 -5.1739 D
Electric field for dipole correction = 0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 121 -118081.5350 -118081.3425 -118081.4523 0.0089 -4.8411
Dipole moment in unit cell = 0.0000 -0.0000 -5.1665 D
Electric field for dipole correction = 0.000000 0.000000 0.001428 Ry/Bohr/e
siesta: 122 -118081.5351 -118081.3896 -118081.5004 0.0111 -4.8390
Dipole moment in unit cell = 0.0000 -0.0000 -5.1542 D
Electric field for dipole correction = 0.000000 0.000000 0.001425 Ry/Bohr/e
siesta: 123 -118081.5354 -118081.4297 -118081.5406 0.0091 -4.8407
Dipole moment in unit cell = 0.0000 -0.0000 -5.1357 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 124 -118081.5356 -118081.5059 -118081.6165 0.0102 -4.8427
Dipole moment in unit cell = 0.0000 -0.0000 -5.1324 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 125 -118081.5356 -118081.4886 -118081.5990 0.0051 -4.8427
Dipole moment in unit cell = 0.0000 -0.0000 -5.1300 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 126 -118081.5354 -118081.4958 -118081.6056 0.0054 -4.8420
Dipole moment in unit cell = 0.0000 -0.0000 -5.1163 D
Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 127 -118081.5353 -118081.5750 -118081.6850 0.0052 -4.8372
Dipole moment in unit cell = 0.0000 -0.0000 -5.1124 D
Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 128 -118081.5353 -118081.5786 -118081.6881 0.0051 -4.8376
Dipole moment in unit cell = 0.0000 -0.0000 -5.1223 D
Electric field for dipole correction = 0.000000 0.000000 0.001416 Ry/Bohr/e
siesta: 129 -118081.5354 -118081.5577 -118081.6673 0.0041 -4.8353
Dipole moment in unit cell = 0.0000 -0.0000 -5.1208 D
Electric field for dipole correction = 0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 130 -118081.5354 -118081.5606 -118081.6700 0.0038 -4.8354
Dipole moment in unit cell = 0.0000 -0.0000 -5.1274 D
Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: 131 -118081.5354 -118081.5007 -118081.6102 0.0026 -4.8358
Dipole moment in unit cell = 0.0000 -0.0000 -5.1293 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 132 -118081.5353 -118081.4951 -118081.6044 0.0028 -4.8355
Dipole moment in unit cell = 0.0000 -0.0000 -5.1335 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 133 -118081.5354 -118081.4819 -118081.5912 0.0033 -4.8351
Dipole moment in unit cell = 0.0000 -0.0000 -5.1336 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 134 -118081.5353 -118081.4852 -118081.5945 0.0033 -4.8350
Dipole moment in unit cell = 0.0000 -0.0000 -5.1330 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 135 -118081.5353 -118081.4869 -118081.5962 0.0033 -4.8351
Dipole moment in unit cell = 0.0000 -0.0000 -5.1330 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 136 -118081.5353 -118081.4868 -118081.5961 0.0032 -4.8351
Dipole moment in unit cell = 0.0000 -0.0000 -5.1328 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 137 -118081.5353 -118081.4876 -118081.5969 0.0032 -4.8351
Dipole moment in unit cell = 0.0000 -0.0000 -5.1318 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 138 -118081.5353 -118081.4996 -118081.6089 0.0030 -4.8347
Dipole moment in unit cell = 0.0000 -0.0000 -5.1316 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 139 -118081.5353 -118081.5306 -118081.6399 0.0020 -4.8346
Dipole moment in unit cell = 0.0000 -0.0000 -5.1325 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 140 -118081.5353 -118081.5422 -118081.6515 0.0018 -4.8344
Dipole moment in unit cell = 0.0000 -0.0000 -5.1340 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 141 -118081.5353 -118081.5501 -118081.6594 0.0018 -4.8339
Dipole moment in unit cell = 0.0000 -0.0000 -5.1339 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 142 -118081.5353 -118081.5577 -118081.6670 0.0018 -4.8338
Dipole moment in unit cell = 0.0000 -0.0000 -5.1338 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 143 -118081.5353 -118081.5629 -118081.6722 0.0019 -4.8337
Dipole moment in unit cell = 0.0000 -0.0000 -5.1363 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 144 -118081.5352 -118081.5598 -118081.6691 0.0020 -4.8333
Dipole moment in unit cell = 0.0000 -0.0000 -5.1366 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 145 -118081.5352 -118081.5577 -118081.6671 0.0020 -4.8333
Dipole moment in unit cell = 0.0000 -0.0000 -5.1338 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 146 -118081.5352 -118081.5593 -118081.6686 0.0018 -4.8336
Dipole moment in unit cell = 0.0000 -0.0000 -5.1409 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 147 -118081.5352 -118081.5563 -118081.6657 0.0010 -4.8322
Dipole moment in unit cell = 0.0000 -0.0000 -5.1400 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 148 -118081.5351 -118081.5488 -118081.6581 0.0010 -4.8324
Dipole moment in unit cell = 0.0000 -0.0000 -5.1421 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 149 -118081.5351 -118081.5370 -118081.6463 0.0009 -4.8323
Dipole moment in unit cell = 0.0000 -0.0000 -5.1432 D
Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 150 -118081.5351 -118081.5458 -118081.6551 0.0009 -4.8321
Dipole moment in unit cell = 0.0000 -0.0000 -5.1438 D
Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 151 -118081.5351 -118081.5546 -118081.6640 0.0009 -4.8318
Dipole moment in unit cell = 0.0000 -0.0000 -5.1447 D
Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 152 -118081.5351 -118081.5575 -118081.6669 0.0010 -4.8314
Dipole moment in unit cell = 0.0000 -0.0000 -5.1423 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 153 -118081.5351 -118081.5625 -118081.6719 0.0008 -4.8316
Dipole moment in unit cell = 0.0000 -0.0000 -5.1412 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 154 -118081.5351 -118081.5607 -118081.6700 0.0008 -4.8318
Dipole moment in unit cell = 0.0000 -0.0000 -5.1360 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 155 -118081.5351 -118081.5593 -118081.6687 0.0009 -4.8325
Dipole moment in unit cell = 0.0000 -0.0000 -5.1351 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 156 -118081.5351 -118081.5585 -118081.6679 0.0008 -4.8326
Dipole moment in unit cell = 0.0000 -0.0000 -5.1349 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 157 -118081.5351 -118081.5554 -118081.6648 0.0007 -4.8327
Dipole moment in unit cell = 0.0000 -0.0000 -5.1368 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 158 -118081.5351 -118081.5444 -118081.6539 0.0007 -4.8326
Dipole moment in unit cell = 0.0000 -0.0000 -5.1382 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 159 -118081.5350 -118081.5439 -118081.6533 0.0005 -4.8322
Dipole moment in unit cell = 0.0000 -0.0000 -5.1393 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 160 -118081.5350 -118081.5417 -118081.6511 0.0006 -4.8321
Dipole moment in unit cell = 0.0000 -0.0000 -5.1398 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 161 -118081.5350 -118081.5386 -118081.6480 0.0003 -4.8321
Dipole moment in unit cell = 0.0000 -0.0000 -5.1403 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: E_KS(eV) = -118081.5378
siesta: E_KS - E_eggbox = -118081.5378
siesta: Atomic forces (eV/Ang):
1 -1.075305 0.586173 1.063530
2 0.762726 0.406137 1.212016
3 0.201451 -0.174105 -0.635658
4 0.062692 0.028601 0.075249
5 -0.221829 -1.418766 0.756132
6 -0.071865 0.045062 0.122840
7 -0.012716 0.272430 -0.670644
8 -0.801268 0.511819 1.253109
9 1.095597 0.655719 1.050614
10 0.031470 -0.053001 0.048576
11 0.062064 0.050960 0.113449
12 0.025794 -1.222569 1.126573
13 0.899817 0.073918 0.547759
14 0.043458 -1.011228 -0.952164
15 -0.908822 -0.512929 0.696721
16 0.442084 -0.246759 -0.097767
17 -0.020526 -0.463562 -0.342402
18 -0.466724 0.056587 -0.197737
19 -0.582817 0.770158 -0.979882
20 0.392154 0.193465 -0.378029
21 -0.394707 0.252337 0.028140
22 -0.393287 0.205291 -0.361411
23 0.815368 1.207853 -0.140606
24 -0.008107 -0.434247 0.014877
25 -0.086312 -0.043792 0.145834
26 0.002522 0.040379 0.054982
27 0.076414 0.053545 0.026143
28 -0.076532 0.035542 0.047888
29 0.002997 0.061004 0.124667
30 0.067416 -0.039208 0.186148
31 -0.010349 -0.028647 0.052819
32 -0.052930 -0.032203 0.120076
33 0.034909 -0.012917 -0.064950
34 0.060154 -0.032891 0.108999
35 -0.038538 -0.043291 0.059504
36 0.008293 0.011909 -0.078382
37 0.017867 0.092764 0.007313
38 -0.012841 -0.052365 -0.114763
39 0.001526 0.002564 -0.118420
40 -0.036858 0.031746 -0.010619
41 -0.019001 0.018529 -0.127894
42 0.046962 0.009765 -0.109795
43 -0.027799 -0.040716 -0.082612
44 0.061305 0.028444 -0.010235
45 -0.005797 -0.049400 -0.030070
46 -0.002352 -0.001326 -0.120854
47 0.033583 -0.028340 0.034642
48 -0.062688 0.008155 -0.018626
49 -0.003914 -0.047350 0.348955
50 0.003166 0.008945 0.207458
51 -0.017578 -0.013513 0.139517
52 0.039590 0.004744 0.394630
53 0.022205 -0.017027 0.146686
54 -0.044658 0.004763 0.380292
55 -0.017720 0.041557 0.427622
56 0.009091 -0.038296 0.459780
57 0.011574 0.032800 0.358533
58 -0.010080 -0.044485 0.422445
59 -0.001876 -0.023821 0.491957
60 -0.002840 0.016919 0.163925
61 -0.013914 -0.009315 0.080987
62 -0.010471 0.068286 0.060008
63 -0.017684 0.006871 0.054108
64 0.062121 0.033977 0.045258
65 0.040056 0.013065 0.055289
66 -0.044378 0.031187 0.053351
67 -0.003649 -0.067428 -0.061275
68 0.009418 0.021900 -0.090395
69 0.011956 -0.039953 -0.098189
70 -0.013345 -0.034818 -0.022512
71 -0.005803 -0.041537 -0.108010
72 0.007981 -0.030700 -0.018066
73 0.002186 0.013839 -0.037238
74 0.000290 -0.005175 -0.042145
75 0.005166 0.009324 -0.043842
76 -0.004233 0.003034 -0.027211
77 -0.003233 0.007609 -0.042667
78 0.009063 0.001487 -0.035011
79 -0.000088 0.006449 0.008118
80 -0.001623 -0.007662 0.005252
81 -0.001563 0.001704 0.010804
82 0.004326 0.001183 -0.003809
83 0.004262 0.002240 0.014210
84 -0.001352 -0.001505 -0.000316
85 0.001593 0.028805 0.090141
86 -0.002119 0.037580 0.098335
87 -0.000102 0.035259 0.104691
88 -0.003287 0.036390 0.090026
89 -0.003502 0.027508 0.099216
90 0.002183 0.038594 0.106460
91 0.002742 -0.012716 -0.099643
92 -0.002803 -0.019453 -0.104291
93 -0.000241 -0.009736 -0.106237
94 -0.000134 -0.023616 -0.101060
95 -0.003185 -0.014627 -0.107209
96 0.002204 -0.012527 -0.098039
97 -0.000099 0.023131 0.154191
98 0.000809 0.020973 0.154390
99 -0.000368 0.023996 0.155994
100 0.000866 0.021321 0.154052
101 0.000874 0.022857 0.155147
102 -0.000116 0.020567 0.153917
103 0.002260 -0.018661 0.015031
104 0.002328 -0.016957 0.013452
105 -0.001054 -0.017748 0.013701
106 -0.001416 -0.016921 0.010766
107 -0.000813 -0.016753 0.015328
108 0.000151 -0.016186 0.015035
109 -0.000215 -0.171604 -0.168213
110 0.000568 -0.168649 -0.169552
111 0.000362 -0.170393 -0.169057
112 -0.000336 -0.167758 -0.169330
113 -0.001144 -0.169744 -0.170124
114 -0.001055 -0.168762 -0.169060
115 -0.000639 0.069760 -0.204009
116 -0.001150 0.069991 -0.202515
117 -0.000211 0.069292 -0.202542
118 -0.000744 0.068029 -0.203077
119 0.000585 0.066713 -0.204045
120 0.000143 0.069694 -0.202462
121 -0.000095 0.067133 -0.341635
122 -0.000259 0.066715 -0.339355
123 0.000088 0.067968 -0.336115
124 0.000283 0.067798 -0.336041
125 -0.000121 0.066584 -0.349546
126 0.000184 0.065454 -0.350651
127 -0.000031 -0.030097 -0.205433
128 0.000016 -0.030520 -0.207936
129 0.000040 -0.030940 -0.210370
130 -0.000053 -0.030925 -0.210093
131 -0.000028 -0.028933 -0.197114
132 -0.000037 -0.028864 -0.196301
133 -0.009532 -0.008954 -2.467456
134 0.160333 0.330066 -1.243516
----------------------------------------
Tot 0.024836 -0.241972 -1.108576
----------------------------------------
Max 2.467456
Res 0.309948 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.467456 constrained
Stress-tensor-Voigt (kbar): -18.65 -17.77 -7.52 0.05 -0.46 -0.09
(Free)E + p*V (eV/cell) -118033.1851
Target enthalpy (eV/cell) -118081.6472
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.725 1.857 -0.033 1.715 1.725 1.697 -0.088 -0.091 -0.085
0.006 0.005 0.004 0.006 0.007
2 6.747 1.856 -0.036 1.691 1.804 1.675 -0.084 -0.106 -0.083
0.007 0.006 0.003 0.006 0.008
3 6.701 1.864 -0.026 1.611 1.867 1.639 -0.073 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
4 6.746 1.848 -0.027 1.636 1.894 1.660 -0.077 -0.139 -0.077
0.006 0.006 0.004 0.006 0.006
5 6.709 1.864 -0.033 1.656 1.763 1.689 -0.080 -0.095 -0.082
0.007 0.006 0.004 0.005 0.006
6 6.752 1.846 -0.027 1.652 1.892 1.656 -0.078 -0.138 -0.078
0.006 0.006 0.004 0.006 0.006
7 6.697 1.866 -0.026 1.602 1.868 1.640 -0.071 -0.134 -0.074
0.006 0.005 0.004 0.006 0.005
8 6.750 1.858 -0.037 1.693 1.801 1.678 -0.085 -0.106 -0.083
0.007 0.006 0.004 0.006 0.008
9 6.720 1.857 -0.032 1.704 1.727 1.698 -0.087 -0.090 -0.085
0.006 0.005 0.004 0.006 0.007
10 6.749 1.846 -0.027 1.634 1.906 1.655 -0.077 -0.141 -0.077
0.006 0.006 0.003 0.006 0.006
11 6.760 1.849 -0.029 1.661 1.896 1.648 -0.078 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.727 1.858 -0.034 1.687 1.729 1.721 -0.085 -0.091 -0.089
0.008 0.006 0.004 0.005 0.006
25 6.807 1.858 -0.042 1.767 1.744 1.757 -0.104 -0.105 -0.101
0.007 0.008 0.006 0.008 0.006
26 6.806 1.858 -0.041 1.750 1.770 1.744 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
27 6.804 1.859 -0.042 1.760 1.747 1.755 -0.103 -0.105 -0.101
0.007 0.008 0.006 0.008 0.006
28 6.803 1.859 -0.041 1.751 1.760 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
29 6.820 1.858 -0.044 1.767 1.762 1.757 -0.105 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
30 6.794 1.858 -0.039 1.751 1.746 1.750 -0.099 -0.106 -0.099
0.006 0.007 0.006 0.007 0.006
31 6.793 1.858 -0.039 1.749 1.758 1.737 -0.100 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.816 1.858 -0.043 1.764 1.758 1.759 -0.104 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
33 6.787 1.860 -0.040 1.744 1.753 1.738 -0.099 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.817 1.858 -0.043 1.762 1.759 1.761 -0.104 -0.107 -0.104
0.007 0.008 0.005 0.008 0.007
35 6.816 1.859 -0.044 1.764 1.764 1.753 -0.105 -0.108 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.788 1.860 -0.040 1.743 1.753 1.740 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.767 1.757 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.770 1.758 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.816 1.855 -0.041 1.765 1.754 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 1.770 1.758 1.766 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.041 1.764 1.757 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.818 1.856 -0.042 1.760 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.815 1.856 -0.041 1.759 1.763 1.757 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.818 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.814 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.041 1.758 1.762 1.758 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.825 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 -0.106 -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 1.771 1.766 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.770 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 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
81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.748 1.767 -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 1.749 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 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 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 11.165 0.353 0.227 1.968 1.978 1.967 1.975 1.965 0.008
0.007 0.010 0.008 0.008 0.222 0.236 0.232
14 11.153 0.281 0.288 1.963 1.973 1.962 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.238 0.243 0.224
15 11.172 0.355 0.231 1.965 1.974 1.966 1.975 1.958 0.009
0.008 0.011 0.009 0.009 0.235 0.237 0.230
16 11.134 0.323 0.243 1.959 1.976 1.963 1.976 1.954 0.010
0.008 0.010 0.008 0.010 0.231 0.236 0.226
17 11.165 0.292 0.280 1.971 1.970 1.966 1.978 1.968 0.007
0.008 0.008 0.006 0.007 0.243 0.237 0.225
18 11.145 0.344 0.228 1.962 1.979 1.967 1.979 1.964 0.009
0.007 0.009 0.007 0.009 0.217 0.234 0.230
19 11.180 0.307 0.281 1.962 1.978 1.963 1.974 1.964 0.009
0.007 0.009 0.007 0.009 0.230 0.243 0.236
20 11.164 0.300 0.274 1.968 1.977 1.965 1.972 1.970 0.007
0.006 0.008 0.007 0.008 0.228 0.237 0.236
21 11.166 0.353 0.237 1.956 1.976 1.965 1.975 1.949 0.011
0.009 0.011 0.009 0.011 0.234 0.236 0.235
22 11.160 0.297 0.275 1.968 1.976 1.966 1.972 1.969 0.007
0.007 0.008 0.007 0.008 0.227 0.236 0.236
23 11.163 0.299 0.276 1.966 1.975 1.965 1.973 1.965 0.008
0.008 0.009 0.007 0.009 0.228 0.237 0.238
24 11.169 0.358 0.235 1.952 1.973 1.964 1.979 1.953 0.011
0.009 0.011 0.008 0.011 0.235 0.236 0.235
37 11.184 0.365 0.222 1.974 1.978 1.973 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.227 0.230
38 11.166 0.342 0.232 1.973 1.979 1.973 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.229 0.224 0.233
39 11.167 0.334 0.237 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.185 0.370 0.219 1.973 1.978 1.973 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.225 0.232
41 11.168 0.335 0.236 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
42 11.183 0.365 0.221 1.973 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.233 0.224 0.233
43 11.182 0.360 0.224 1.974 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
44 11.182 0.364 0.223 1.973 1.978 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.231
45 11.189 0.370 0.220 1.974 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
46 11.173 0.343 0.233 1.974 1.978 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
47 11.182 0.361 0.225 1.974 1.978 1.973 1.977 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.234
48 11.182 0.364 0.222 1.974 1.978 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.232
61 11.166 0.325 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 0.232
62 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
63 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
64 11.166 0.323 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
65 11.171 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 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 11.171 0.339 0.232 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 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
69 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 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 11.173 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
72 11.172 0.342 0.231 1.975 1.980 1.974 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 1.975 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 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.540 1.556 0.003 0.190 0.295 0.188 0.022 0.033 0.022
0.044 0.049 0.044 0.049 0.045
134 2.636 1.713 0.004 0.189 0.276 0.177 0.018 0.027 0.014
0.039 0.049 0.041 0.048 0.040
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 235 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.47484120 0.42292800 0.37861014 1 1 O
0.48547551 0.91859576 0.37652352 1 2 O
0.98099308 0.17088170 0.37904845 1 3 O
0.98407198 0.66817997 0.37559456 1 4 O
0.65423703 0.16909470 0.37971114 1 5 O
0.65130271 0.66826381 0.37564684 1 6 O
0.81768376 0.41142933 0.37932403 1 7 O
0.81625650 0.92153315 0.37478864 1 8 O
0.16062523 0.42303114 0.37864016 1 9 O
0.15134655 0.91777702 0.37610941 1 10 O
0.31783901 0.16828141 0.37774271 1 11 O
0.31776544 0.66031720 0.37964567 1 12 O
0.64429011 0.33809429 0.36594784 2 13 Zn
0.65100386 0.83442749 0.36558354 2 14 Zn
0.99109163 0.33724403 0.36599744 2 15 Zn
0.98520847 0.83558979 0.36591465 2 16 Zn
0.31765382 0.32856074 0.36385608 2 17 Zn
0.31692039 0.83047789 0.36773320 2 18 Zn
0.48405801 0.08777835 0.36749129 2 19 Zn
0.48652971 0.58817705 0.36361169 2 20 Zn
0.14977113 0.08691239 0.36785625 2 21 Zn
0.14892650 0.58819056 0.36362925 2 22 Zn
0.81893384 0.08863286 0.36373899 2 23 Zn
0.81766019 0.57907043 0.36782912 2 24 Zn
0.65019539 0.32957888 0.32354126 1 25 O
0.65063250 0.82945743 0.32267334 1 26 O
0.98520924 0.32978100 0.32351603 1 27 O
0.98464825 0.82956747 0.32272483 1 28 O
0.31768576 0.32932018 0.32208529 1 29 O
0.31786537 0.82761655 0.32395369 1 30 O
0.48516528 0.08138290 0.32371221 1 31 O
0.48339534 0.58034737 0.32174128 1 32 O
0.15043669 0.08127064 0.32367465 1 33 O
0.15209927 0.58029483 0.32176451 1 34 O
0.81753941 0.08209167 0.32174725 1 35 O
0.81753213 0.57856666 0.32358979 1 36 O
0.81775150 0.41246834 0.30947007 2 37 Zn
0.81768675 0.91245239 0.30940268 2 38 Zn
0.15054969 0.41239972 0.30902930 2 39 Zn
0.15210663 0.91311563 0.30978719 2 40 Zn
0.48480525 0.41240586 0.30904227 2 41 Zn
0.48333144 0.91315292 0.30978014 2 42 Zn
0.64959977 0.16313200 0.30853367 2 43 Zn
0.65260438 0.66276459 0.30890670 2 44 Zn
0.31769473 0.16144492 0.30894770 2 45 Zn
0.31769172 0.66422764 0.30776295 2 46 Zn
0.98589600 0.16307306 0.30867072 2 47 Zn
0.98271624 0.66271236 0.30905195 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31764809 0.50091528 0.41016449 4 133 Al
0.65297515 0.00233976 0.41090220 4 134 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 -7.5185 D
Electric field for dipole correction = 0.000000 0.000000 0.002078 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118083.0902 -118082.0810 -118082.1904 0.7188 -4.5318
Dipole moment in unit cell = 0.0000 0.0000 36.0151 D
Electric field for dipole correction = 0.000000 -0.000000 -0.009955 Ry/Bohr/e
siesta: 2 -118301.5145 -118069.4672 -118069.4891 3.3555 -0.3336
Dipole moment in unit cell = 0.0000 -0.0000 -6.5841 D
Electric field for dipole correction = 0.000000 0.000000 0.001820 Ry/Bohr/e
siesta: 3 -118082.4423 -118082.0229 -118082.1754 0.5674 -4.6040
Dipole moment in unit cell = 0.0000 -0.0000 -5.5414 D
Electric field for dipole correction = 0.000000 0.000000 0.001532 Ry/Bohr/e
siesta: 4 -118082.1830 -118081.9426 -118082.0031 0.1549 -4.6577
Dipole moment in unit cell = 0.0000 -0.0000 -5.6955 D
Electric field for dipole correction = 0.000000 0.000000 0.001574 Ry/Bohr/e
siesta: 5 -118082.1713 -118081.9658 -118082.0781 0.1528 -4.6723
Dipole moment in unit cell = 0.0000 -0.0000 -5.6318 D
Electric field for dipole correction = 0.000000 0.000000 0.001557 Ry/Bohr/e
siesta: 6 -118082.1610 -118081.9734 -118082.0716 0.1897 -4.6924
Dipole moment in unit cell = 0.0000 -0.0000 -5.1309 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 7 -118082.1210 -118081.9581 -118082.0543 0.0562 -4.7467
Dipole moment in unit cell = 0.0000 -0.0000 -5.2692 D
Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 8 -118082.1238 -118081.9650 -118082.0760 0.0599 -4.7378
Dipole moment in unit cell = 0.0000 -0.0000 -5.1935 D
Electric field for dipole correction = 0.000000 0.000000 0.001435 Ry/Bohr/e
siesta: 9 -118082.1204 -118081.9635 -118082.0695 0.0763 -4.7520
Dipole moment in unit cell = 0.0000 -0.0000 -4.9847 D
Electric field for dipole correction = 0.000000 0.000000 0.001378 Ry/Bohr/e
siesta: 10 -118082.1106 -118081.9593 -118082.0646 0.0358 -4.7797
Dipole moment in unit cell = 0.0000 -0.0000 -5.0610 D
Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 11 -118082.1099 -118081.9604 -118082.0717 0.0388 -4.7768
Dipole moment in unit cell = 0.0000 -0.0000 -4.8501 D
Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: 12 -118082.1025 -118081.9454 -118082.0538 0.0209 -4.8252
Dipole moment in unit cell = 0.0000 -0.0000 -4.8613 D
Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 13 -118082.1034 -118081.9467 -118082.0596 0.0327 -4.8286
Dipole moment in unit cell = 0.0000 -0.0000 -4.8186 D
Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 14 -118082.1024 -118081.9376 -118082.0491 0.0229 -4.8424
Dipole moment in unit cell = 0.0000 -0.0000 -4.9259 D
Electric field for dipole correction = 0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: 15 -118082.1021 -118081.9432 -118082.0574 0.0208 -4.8283
Dipole moment in unit cell = 0.0000 -0.0000 -4.9440 D
Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 16 -118082.1024 -118081.9483 -118082.0595 0.0109 -4.8279
Dipole moment in unit cell = 0.0000 -0.0000 -4.9947 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 17 -118082.1028 -118081.9610 -118082.0713 0.0152 -4.8226
Dipole moment in unit cell = 0.0000 -0.0000 -5.0447 D
Electric field for dipole correction = 0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 18 -118082.1018 -118081.9835 -118082.0926 0.0134 -4.8166
Dipole moment in unit cell = 0.0000 -0.0000 -5.0928 D
Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 19 -118082.1007 -118082.0064 -118082.1151 0.0059 -4.8084
Dipole moment in unit cell = 0.0000 -0.0000 -5.0739 D
Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 20 -118082.0999 -118082.0104 -118082.1193 0.0047 -4.8108
Dipole moment in unit cell = 0.0000 -0.0000 -5.0133 D
Electric field for dipole correction = 0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 21 -118082.0981 -118082.0257 -118082.1353 0.0074 -4.8164
Dipole moment in unit cell = 0.0000 -0.0000 -5.0319 D
Electric field for dipole correction = 0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 22 -118082.0986 -118082.0339 -118082.1453 0.0038 -4.8130
Dipole moment in unit cell = 0.0000 -0.0000 -5.0193 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 23 -118082.0983 -118082.0376 -118082.1483 0.0040 -4.8139
Dipole moment in unit cell = 0.0000 -0.0000 -5.0082 D
Electric field for dipole correction = 0.000000 0.000000 0.001384 Ry/Bohr/e
siesta: 24 -118082.0988 -118082.0546 -118082.1656 0.0017 -4.8121
Dipole moment in unit cell = 0.0000 -0.0000 -5.0061 D
Electric field for dipole correction = 0.000000 0.000000 0.001384 Ry/Bohr/e
siesta: 25 -118082.0989 -118082.0571 -118082.1675 0.0022 -4.8123
Dipole moment in unit cell = 0.0000 -0.0000 -5.0113 D
Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 26 -118082.0990 -118082.0590 -118082.1694 0.0015 -4.8116
Dipole moment in unit cell = 0.0000 -0.0000 -5.0049 D
Electric field for dipole correction = 0.000000 0.000000 0.001383 Ry/Bohr/e
siesta: 27 -118082.0993 -118082.0698 -118082.1800 0.0012 -4.8112
Dipole moment in unit cell = 0.0000 -0.0000 -4.9993 D
Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 28 -118082.0992 -118082.0720 -118082.1820 0.0011 -4.8118
Dipole moment in unit cell = 0.0000 -0.0000 -4.9986 D
Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 29 -118082.0992 -118082.0774 -118082.1874 0.0013 -4.8119
Dipole moment in unit cell = 0.0000 -0.0000 -4.9985 D
Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 30 -118082.0991 -118082.0808 -118082.1910 0.0011 -4.8120
Dipole moment in unit cell = 0.0000 -0.0000 -4.9969 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 31 -118082.0990 -118082.0853 -118082.1954 0.0010 -4.8123
Dipole moment in unit cell = 0.0000 -0.0000 -4.9954 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 32 -118082.0991 -118082.0902 -118082.2004 0.0008 -4.8127
Dipole moment in unit cell = 0.0000 -0.0000 -4.9959 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 33 -118082.0991 -118082.0906 -118082.2008 0.0007 -4.8127
Dipole moment in unit cell = 0.0000 -0.0000 -4.9955 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 34 -118082.0991 -118082.0930 -118082.2032 0.0005 -4.8128
Dipole moment in unit cell = 0.0000 -0.0000 -4.9950 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 35 -118082.0991 -118082.0937 -118082.2039 0.0005 -4.8128
Dipole moment in unit cell = 0.0000 -0.0000 -4.9946 D
Electric field for dipole correction = 0.000000 0.000000 0.001381 Ry/Bohr/e
siesta: 36 -118082.0991 -118082.0946 -118082.2047 0.0004 -4.8129
Dipole moment in unit cell = 0.0000 -0.0000 -4.9941 D
Electric field for dipole correction = 0.000000 0.000000 0.001380 Ry/Bohr/e
siesta: E_KS(eV) = -118082.0958
siesta: Atomic forces (eV/Ang):
1 -0.902810 0.477459 1.087376
2 0.675107 0.379387 1.169419
3 0.221450 -0.093414 -0.508146
4 -0.022329 0.009863 0.091610
5 -0.197566 -1.214120 0.844157
6 -0.000633 -0.083071 0.156207
7 -0.024253 0.191153 -0.549976
8 -0.677590 0.518014 1.238979
9 0.921755 0.551981 1.084763
10 0.027219 0.016346 0.065391
11 -0.071402 0.036091 0.148968
12 0.029027 -1.080010 1.173843
13 0.641315 0.031251 0.521271
14 0.038005 -0.811751 -0.780290
15 -0.625649 -0.225795 0.571219
16 0.111562 -0.086090 -0.032112
17 -0.033370 -0.324859 -0.338631
18 -0.152221 0.016128 -0.069283
19 -0.449790 0.386075 -0.856147
20 0.323318 0.139602 -0.332071
21 -0.203393 0.136319 0.016942
22 -0.327692 0.139819 -0.326287
23 0.594542 0.667927 -0.173255
24 0.001087 -0.190150 -0.001819
25 -0.095134 -0.049451 0.217153
26 -0.003659 0.028338 -0.002158
27 0.075712 0.051876 0.082527
28 -0.075040 0.033022 0.061652
29 0.009342 0.047143 0.084768
30 0.077461 -0.046980 0.204209
31 -0.011727 -0.029825 0.018504
32 -0.042301 -0.018701 0.082427
33 0.040527 -0.018309 -0.062408
34 0.055247 -0.016196 0.073924
35 -0.040931 -0.041947 0.051416
36 -0.000696 0.027546 -0.074463
37 0.021614 0.045210 0.012367
38 -0.003395 -0.021638 -0.107162
39 -0.015008 -0.009607 -0.102299
40 -0.030860 0.033463 -0.010478
41 -0.005301 0.001873 -0.112677
42 0.027551 0.007063 -0.119547
43 -0.009588 -0.024417 -0.097329
44 0.046418 -0.003136 -0.029373
45 -0.025817 -0.027066 -0.047407
46 -0.000877 -0.002476 -0.121553
47 0.032368 -0.005353 0.029892
48 -0.051584 0.002116 -0.021903
49 -0.008548 -0.048863 0.350077
50 -0.002025 0.008122 0.208789
51 -0.010440 -0.009265 0.135612
52 0.043963 -0.001727 0.402462
53 0.019687 -0.014989 0.147898
54 -0.043726 0.004439 0.390853
55 -0.022376 0.038656 0.434867
56 0.003325 -0.033976 0.470996
57 0.009860 0.030711 0.361571
58 -0.005969 -0.042710 0.429007
59 0.004115 -0.021409 0.500859
60 -0.000938 0.017616 0.169575
61 -0.007391 -0.005391 0.073149
62 -0.008780 0.064236 0.056175
63 -0.019317 0.010587 0.040847
64 0.066015 0.034919 0.032917
65 0.035382 0.014105 0.052385
66 -0.050032 0.030610 0.042312
67 -0.006054 -0.069753 -0.072379
68 0.003564 0.024784 -0.102949
69 0.006745 -0.043596 -0.100415
70 -0.010123 -0.036237 -0.030709
71 0.001876 -0.039470 -0.115918
72 0.010630 -0.033293 -0.031906
73 0.001122 0.013129 -0.033421
74 -0.000163 -0.004673 -0.038938
75 0.005319 0.008485 -0.038475
76 -0.004835 0.002820 -0.021415
77 -0.002296 0.007134 -0.039340
78 0.010079 0.001566 -0.030409
79 0.000481 0.006736 0.013077
80 -0.000597 -0.008083 0.010687
81 -0.000879 0.002269 0.013371
82 0.004023 0.001493 -0.000105
83 0.002972 0.001968 0.018574
84 -0.001957 -0.001146 0.004927
85 0.001620 0.029211 0.089027
86 -0.002472 0.037670 0.096508
87 -0.000666 0.035221 0.102289
88 -0.003700 0.036346 0.086644
89 -0.002966 0.027682 0.096365
90 0.002946 0.038455 0.104015
91 0.002055 -0.012926 -0.101860
92 -0.003387 -0.019127 -0.106059
93 0.000324 -0.009702 -0.107575
94 0.000267 -0.023404 -0.103342
95 -0.003053 -0.015032 -0.110017
96 0.002347 -0.012590 -0.100969
97 0.000004 0.023125 0.155196
98 0.000925 0.020982 0.155359
99 -0.000346 0.023889 0.156707
100 0.000950 0.021264 0.154774
101 0.000744 0.022837 0.155954
102 -0.000262 0.020593 0.154917
103 0.002127 -0.018740 0.015809
104 0.002233 -0.017111 0.014199
105 -0.001084 -0.017799 0.014729
106 -0.001483 -0.017005 0.011765
107 -0.000658 -0.016831 0.016102
108 0.000264 -0.016300 0.015874
109 -0.000137 -0.171480 -0.168665
110 0.000548 -0.168534 -0.170017
111 0.000244 -0.170276 -0.169399
112 -0.000420 -0.167693 -0.169707
113 -0.001107 -0.169657 -0.170472
114 -0.000973 -0.168677 -0.169376
115 -0.000663 0.069682 -0.204165
116 -0.001197 0.069896 -0.202723
117 -0.000126 0.069185 -0.202801
118 -0.000649 0.067981 -0.203389
119 0.000498 0.066673 -0.204353
120 0.000095 0.069586 -0.202797
121 -0.000135 0.067120 -0.341619
122 -0.000256 0.066727 -0.339350
123 0.000067 0.067940 -0.336121
124 0.000259 0.067804 -0.336050
125 -0.000073 0.066541 -0.349541
126 0.000209 0.065473 -0.350651
127 -0.000032 -0.030091 -0.205441
128 0.000017 -0.030507 -0.207949
129 0.000044 -0.030941 -0.210378
130 -0.000054 -0.030925 -0.210103
131 -0.000024 -0.028939 -0.197118
132 -0.000035 -0.028856 -0.196315
133 -0.015711 -0.011994 -2.770337
134 0.159198 0.306294 -1.543867
----------------------------------------
Tot 0.029041 -0.486450 -0.949470
----------------------------------------
Max 2.770337
Res 0.289671 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.770337 constrained
Stress-tensor-Voigt (kbar): -18.33 -17.56 -7.36 0.06 -0.46 -0.09
(Free)E + p*V (eV/cell) -118034.5037
Target enthalpy (eV/cell) -118082.2060
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.719 1.855 -0.031 1.719 1.708 1.703 -0.089 -0.087 -0.086
0.006 0.005 0.004 0.006 0.007
2 6.737 1.857 -0.035 1.695 1.782 1.678 -0.084 -0.102 -0.083
0.007 0.006 0.003 0.006 0.008
3 6.717 1.862 -0.027 1.623 1.872 1.644 -0.075 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
4 6.749 1.848 -0.027 1.640 1.892 1.661 -0.077 -0.139 -0.078
0.006 0.006 0.004 0.006 0.006
5 6.708 1.862 -0.033 1.664 1.748 1.695 -0.082 -0.092 -0.082
0.007 0.006 0.004 0.005 0.006
6 6.757 1.846 -0.028 1.656 1.892 1.658 -0.078 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
7 6.714 1.863 -0.028 1.615 1.878 1.643 -0.072 -0.136 -0.075
0.006 0.006 0.004 0.006 0.005
8 6.738 1.859 -0.035 1.697 1.777 1.680 -0.085 -0.101 -0.083
0.007 0.006 0.004 0.006 0.008
9 6.714 1.855 -0.031 1.709 1.709 1.702 -0.087 -0.087 -0.086
0.006 0.005 0.004 0.006 0.007
10 6.752 1.846 -0.027 1.639 1.908 1.654 -0.078 -0.141 -0.077
0.006 0.006 0.003 0.006 0.006
11 6.764 1.850 -0.030 1.665 1.893 1.651 -0.078 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.722 1.856 -0.032 1.691 1.714 1.726 -0.086 -0.088 -0.089
0.008 0.006 0.004 0.005 0.006
25 6.806 1.858 -0.042 1.767 1.741 1.757 -0.103 -0.104 -0.101
0.007 0.007 0.006 0.008 0.006
26 6.809 1.858 -0.042 1.754 1.768 1.747 -0.102 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
27 6.803 1.859 -0.042 1.760 1.746 1.754 -0.103 -0.105 -0.100
0.007 0.008 0.006 0.008 0.006
28 6.803 1.859 -0.041 1.753 1.759 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
29 6.820 1.858 -0.044 1.769 1.759 1.759 -0.106 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
30 6.795 1.858 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.795 1.858 -0.040 1.752 1.756 1.740 -0.100 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.817 1.858 -0.043 1.766 1.756 1.761 -0.104 -0.106 -0.104
0.007 0.008 0.005 0.008 0.007
33 6.788 1.860 -0.040 1.744 1.755 1.737 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.817 1.858 -0.044 1.764 1.756 1.762 -0.104 -0.107 -0.104
0.007 0.008 0.005 0.008 0.007
35 6.816 1.859 -0.044 1.765 1.761 1.754 -0.105 -0.107 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.789 1.860 -0.040 1.743 1.756 1.739 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.820 1.855 -0.042 1.768 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.767 1.757 1.763 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.770 1.758 1.766 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.817 1.855 -0.041 1.765 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.771 1.758 1.766 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.818 1.855 -0.042 1.761 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.816 1.856 -0.041 1.759 1.763 1.758 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.818 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.815 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.041 1.759 1.762 1.758 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.825 1.856 -0.043 1.766 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 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 1.771 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 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 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.767 -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 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 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 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 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 11.173 0.366 0.220 1.970 1.979 1.968 1.976 1.967 0.008
0.007 0.010 0.008 0.008 0.220 0.236 0.232
14 11.151 0.280 0.288 1.964 1.972 1.962 1.979 1.961 0.009
0.007 0.008 0.007 0.009 0.238 0.242 0.225
15 11.175 0.360 0.228 1.967 1.974 1.967 1.976 1.959 0.009
0.008 0.011 0.009 0.009 0.235 0.237 0.228
16 11.140 0.329 0.240 1.960 1.976 1.963 1.977 1.956 0.010
0.008 0.010 0.008 0.010 0.231 0.236 0.226
17 11.163 0.290 0.281 1.972 1.970 1.965 1.979 1.968 0.007
0.008 0.008 0.006 0.007 0.242 0.236 0.224
18 11.153 0.355 0.223 1.963 1.980 1.968 1.979 1.966 0.008
0.007 0.009 0.007 0.009 0.216 0.234 0.231
19 11.175 0.303 0.281 1.963 1.978 1.964 1.974 1.965 0.009
0.006 0.008 0.007 0.009 0.230 0.241 0.235
20 11.162 0.298 0.275 1.968 1.977 1.965 1.972 1.971 0.007
0.006 0.008 0.007 0.007 0.227 0.236 0.236
21 11.166 0.351 0.237 1.957 1.977 1.966 1.975 1.950 0.011
0.008 0.011 0.009 0.011 0.234 0.236 0.234
22 11.158 0.295 0.277 1.969 1.976 1.965 1.972 1.970 0.007
0.007 0.008 0.007 0.008 0.226 0.235 0.236
23 11.160 0.296 0.277 1.967 1.975 1.965 1.972 1.966 0.008
0.008 0.009 0.007 0.008 0.228 0.236 0.237
24 11.169 0.357 0.234 1.953 1.973 1.965 1.979 1.954 0.011
0.009 0.011 0.008 0.011 0.235 0.235 0.235
37 11.185 0.367 0.220 1.974 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.227 0.230
38 11.166 0.342 0.232 1.973 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.006 0.007 0.229 0.224 0.232
39 11.168 0.335 0.236 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.232
40 11.186 0.371 0.218 1.973 1.978 1.973 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.225 0.232
41 11.168 0.336 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
42 11.184 0.365 0.221 1.973 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.224 0.232
43 11.182 0.360 0.224 1.974 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.234
44 11.183 0.364 0.223 1.974 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.224 0.231
45 11.189 0.370 0.220 1.975 1.979 1.975 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
46 11.174 0.343 0.232 1.974 1.978 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
47 11.183 0.362 0.224 1.974 1.978 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.234
48 11.183 0.364 0.222 1.974 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.232
61 11.166 0.325 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 0.232
62 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
63 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
64 11.166 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 0.228 0.233
65 11.171 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
67 11.171 0.339 0.232 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 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
69 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
70 11.172 0.342 0.231 1.975 1.980 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
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 1.975 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 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.516 1.480 0.003 0.198 0.301 0.197 0.027 0.037 0.027
0.049 0.050 0.048 0.050 0.049
134 2.619 1.664 0.004 0.193 0.284 0.183 0.021 0.029 0.016
0.042 0.049 0.043 0.049 0.042
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 240 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.47186496 0.42433307 0.37920449 1 1 O
0.48758659 0.91956927 0.37720084 1 2 O
0.98155065 0.17046437 0.37869322 1 3 O
0.98424550 0.66824853 0.37563661 1 4 O
0.65362305 0.16569390 0.38013369 1 5 O
0.65110380 0.66837182 0.37571549 1 6 O
0.81764857 0.41208234 0.37894925 1 7 O
0.81403874 0.92275999 0.37548893 1 8 O
0.16365764 0.42460291 0.37922729 1 9 O
0.15143365 0.91764997 0.37613655 1 10 O
0.31801079 0.16840356 0.37780611 1 11 O
0.31783683 0.65738669 0.38027525 1 12 O
0.64678063 0.33827147 0.36625395 2 13 Zn
0.65112414 0.83200356 0.36505144 2 14 Zn
0.98857618 0.33601453 0.36638679 2 15 Zn
0.98643208 0.83499831 0.36586002 2 16 Zn
0.31759701 0.32744958 0.36366473 2 17 Zn
0.31562859 0.83061353 0.36762269 2 18 Zn
0.48244489 0.08962442 0.36694370 2 19 Zn
0.48761512 0.58864078 0.36340044 2 20 Zn
0.14867866 0.08751725 0.36787197 2 21 Zn
0.14783796 0.58868265 0.36342728 2 22 Zn
0.82119062 0.09152810 0.36366041 2 23 Zn
0.81763775 0.57802954 0.36783743 2 24 Zn
0.64995650 0.32947391 0.32362275 1 25 O
0.65063948 0.82955422 0.32270407 1 26 O
0.98542074 0.32990935 0.32353064 1 27 O
0.98443642 0.82965266 0.32275159 1 28 O
0.31769406 0.32946641 0.32215496 1 29 O
0.31805197 0.82752257 0.32405771 1 30 O
0.48513663 0.08131424 0.32374173 1 31 O
0.48324884 0.58027017 0.32180838 1 32 O
0.15053331 0.08123968 0.32363836 1 33 O
0.15226576 0.58021599 0.32182542 1 34 O
0.81743275 0.08198791 0.32178051 1 35 O
0.81755508 0.57859521 0.32354599 1 36 O
0.81780095 0.41269070 0.30947416 2 37 Zn
0.81765121 0.91232687 0.30933854 2 38 Zn
0.15055392 0.41240587 0.30896312 2 39 Zn
0.15200461 0.91319173 0.30978126 2 40 Zn
0.48475266 0.41245027 0.30897080 2 41 Zn
0.48346142 0.91317633 0.30971878 2 42 Zn
0.64952283 0.16303440 0.30848750 2 43 Zn
0.65277406 0.66283277 0.30890098 2 44 Zn
0.31767869 0.16132651 0.30893089 2 45 Zn
0.31768521 0.66422446 0.30769541 2 46 Zn
0.98598896 0.16300513 0.30869008 2 47 Zn
0.98254273 0.66273191 0.30904155 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31762171 0.50089381 0.40878558 4 133 Al
0.65341892 0.00313093 0.41020728 4 134 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 -8.6731 D
Electric field for dipole correction = 0.000000 0.000000 0.002397 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118084.7704 -118082.9286 -118083.0388 0.8452 -4.3546
Dipole moment in unit cell = 0.0000 0.0000 40.7154 D
Electric field for dipole correction = 0.000000 -0.000000 -0.011254 Ry/Bohr/e
siesta: 2 -118358.0939 -118067.8638 -118067.8658 6.0663 0.1683
Dipole moment in unit cell = 0.0000 -0.0000 -7.8326 D
Electric field for dipole correction = 0.000000 0.000000 0.002165 Ry/Bohr/e
siesta: 3 -118084.1125 -118082.9033 -118083.0331 0.7167 -4.4187
Dipole moment in unit cell = 0.0000 -0.0000 -3.1378 D
Electric field for dipole correction = 0.000000 0.000000 0.000867 Ry/Bohr/e
siesta: 4 -118084.1724 -118082.4640 -118082.4763 0.6217 -4.4361
Dipole moment in unit cell = 0.0000 -0.0000 -3.6359 D
Electric field for dipole correction = 0.000000 0.000000 0.001005 Ry/Bohr/e
siesta: 5 -118083.8119 -118082.5326 -118082.6304 0.4856 -4.4834
Dipole moment in unit cell = 0.0000 -0.0000 -4.7328 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 6 -118083.1722 -118082.6722 -118082.7779 0.2597 -4.5751
Dipole moment in unit cell = 0.0000 -0.0000 -5.1001 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 7 -118083.0893 -118082.7164 -118082.8311 0.2401 -4.5911
Dipole moment in unit cell = 0.0000 -0.0000 -5.0978 D
Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 8 -118083.0905 -118082.7160 -118082.8093 0.2406 -4.5907
Dipole moment in unit cell = 0.0000 -0.0000 -4.9649 D
Electric field for dipole correction = 0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: 9 -118083.0555 -118082.7116 -118082.8049 0.2159 -4.6061
Dipole moment in unit cell = 0.0000 -0.0000 -5.1402 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 10 -118082.9900 -118082.7444 -118082.8575 0.1211 -4.6242
Dipole moment in unit cell = 0.0000 -0.0000 -5.2109 D
Electric field for dipole correction = 0.000000 0.000000 0.001440 Ry/Bohr/e
siesta: 11 -118082.9860 -118082.7481 -118082.8643 0.1117 -4.6267
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: 12 -118082.9977 -118082.7340 -118082.8400 0.1591 -4.6325
Dipole moment in unit cell = 0.0000 -0.0000 -5.1429 D
Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 13 -118082.9861 -118082.7688 -118082.8772 0.2539 -4.6681
Dipole moment in unit cell = 0.0000 -0.0000 -4.8886 D
Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 14 -118082.9460 -118082.7742 -118082.8635 0.1103 -4.7099
Dipole moment in unit cell = 0.0000 -0.0000 -4.8260 D
Electric field for dipole correction = 0.000000 0.000000 0.001334 Ry/Bohr/e
siesta: 15 -118082.9405 -118082.7678 -118082.8697 0.0607 -4.7104
Dipole moment in unit cell = 0.0000 -0.0000 -4.8163 D
Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 16 -118082.9376 -118082.7802 -118082.8875 0.0778 -4.7188
Dipole moment in unit cell = 0.0000 -0.0000 -4.1946 D
Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: 17 -118082.9436 -118082.7874 -118082.8924 0.1144 -4.8110
Dipole moment in unit cell = 0.0000 -0.0000 -4.2503 D
Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 18 -118082.9346 -118082.7947 -118082.9106 0.0427 -4.8124
Dipole moment in unit cell = 0.0000 -0.0000 -4.2930 D
Electric field for dipole correction = 0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 19 -118082.9343 -118082.7923 -118082.9091 0.0841 -4.8089
Dipole moment in unit cell = 0.0000 -0.0000 -4.2754 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 20 -118082.9353 -118082.7898 -118082.9026 0.0938 -4.8145
Dipole moment in unit cell = 0.0000 -0.0000 -4.6133 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 21 -118082.9246 -118082.7816 -118082.8966 0.0492 -4.7745
Dipole moment in unit cell = 0.0000 -0.0000 -4.7859 D
Electric field for dipole correction = 0.000000 0.000000 0.001323 Ry/Bohr/e
siesta: 22 -118082.9262 -118082.7779 -118082.8842 0.0363 -4.7602
Dipole moment in unit cell = 0.0000 -0.0000 -4.9225 D
Electric field for dipole correction = 0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 23 -118082.9293 -118082.7719 -118082.8736 0.0215 -4.7490
Dipole moment in unit cell = 0.0000 -0.0000 -4.8367 D
Electric field for dipole correction = 0.000000 0.000000 0.001337 Ry/Bohr/e
siesta: 24 -118082.9258 -118082.7746 -118082.8755 0.0167 -4.7639
Dipole moment in unit cell = 0.0000 -0.0000 -4.7446 D
Electric field for dipole correction = 0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 25 -118082.9235 -118082.7806 -118082.8834 0.0119 -4.7785
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: 26 -118082.9211 -118082.7872 -118082.8920 0.0341 -4.7744
Dipole moment in unit cell = 0.0000 -0.0000 -4.8871 D
Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 27 -118082.9206 -118082.8027 -118082.9084 0.0158 -4.7617
Dipole moment in unit cell = 0.0000 -0.0000 -4.8091 D
Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 28 -118082.9180 -118082.8116 -118082.9164 0.0106 -4.7713
Dipole moment in unit cell = 0.0000 -0.0000 -4.8445 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 29 -118082.9184 -118082.8171 -118082.9233 0.0096 -4.7653
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: 30 -118082.9172 -118082.8389 -118082.9448 0.0061 -4.7698
Dipole moment in unit cell = 0.0000 -0.0000 -4.7692 D
Electric field for dipole correction = 0.000000 0.000000 0.001318 Ry/Bohr/e
siesta: 31 -118082.9171 -118082.8408 -118082.9471 0.0060 -4.7708
Dipole moment in unit cell = 0.0000 -0.0000 -4.7533 D
Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 32 -118082.9168 -118082.8442 -118082.9507 0.0054 -4.7738
Dipole moment in unit cell = 0.0000 -0.0000 -4.7351 D
Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 33 -118082.9165 -118082.8488 -118082.9558 0.0046 -4.7752
Dipole moment in unit cell = 0.0000 -0.0000 -4.7365 D
Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 34 -118082.9168 -118082.8622 -118082.9694 0.0034 -4.7699
Dipole moment in unit cell = 0.0000 -0.0000 -4.7212 D
Electric field for dipole correction = 0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: 35 -118082.9166 -118082.8646 -118082.9714 0.0033 -4.7717
Dipole moment in unit cell = 0.0000 -0.0000 -4.6950 D
Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: 36 -118082.9166 -118082.8776 -118082.9847 0.0036 -4.7734
Dipole moment in unit cell = 0.0000 -0.0000 -4.7008 D
Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 37 -118082.9169 -118082.8808 -118082.9881 0.0032 -4.7720
Dipole moment in unit cell = 0.0000 -0.0000 -4.6975 D
Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: 38 -118082.9169 -118082.8899 -118082.9969 0.0019 -4.7730
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: 39 -118082.9169 -118082.8945 -118083.0015 0.0016 -4.7734
Dipole moment in unit cell = 0.0000 -0.0000 -4.6964 D
Electric field for dipole correction = 0.000000 0.000000 0.001298 Ry/Bohr/e
siesta: 40 -118082.9167 -118082.9008 -118083.0078 0.0017 -4.7746
Dipole moment in unit cell = 0.0000 -0.0000 -4.7113 D
Electric field for dipole correction = 0.000000 0.000000 0.001302 Ry/Bohr/e
siesta: 41 -118082.9168 -118082.9026 -118083.0097 0.0015 -4.7726
Dipole moment in unit cell = 0.0000 -0.0000 -4.7049 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 42 -118082.9167 -118082.9042 -118083.0111 0.0014 -4.7736
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: 43 -118082.9167 -118082.9070 -118083.0141 0.0011 -4.7738
Dipole moment in unit cell = 0.0000 -0.0000 -4.7046 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 44 -118082.9167 -118082.9111 -118083.0181 0.0006 -4.7739
Dipole moment in unit cell = 0.0000 -0.0000 -4.7047 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 45 -118082.9167 -118082.9111 -118083.0182 0.0006 -4.7738
Dipole moment in unit cell = 0.0000 -0.0000 -4.7030 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 46 -118082.9166 -118082.9132 -118083.0203 0.0007 -4.7739
Dipole moment in unit cell = 0.0000 -0.0000 -4.7051 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: 47 -118082.9166 -118082.9126 -118083.0197 0.0005 -4.7738
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: E_KS(eV) = -118082.9129
siesta: Atomic forces (eV/Ang):
1 -0.657624 0.349951 1.197003
2 0.622660 0.384840 1.187531
3 0.277117 0.049455 -0.244442
4 -0.154890 -0.023128 0.122366
5 -0.132988 -1.044490 0.945983
6 0.105819 -0.306727 0.222440
7 -0.027194 0.060276 -0.332291
8 -0.599506 0.539740 1.270600
9 0.696780 0.440054 1.223469
10 0.017160 0.129393 0.098368
11 -0.285623 0.022637 0.219909
12 0.033111 -0.964041 1.206514
13 0.430344 -0.099677 0.490431
14 0.029053 -0.633802 -0.515592
15 -0.410722 0.108301 0.443306
16 -0.309593 0.083968 0.058999
17 -0.051013 -0.119493 -0.285137
18 0.244512 -0.043611 0.119009
19 -0.211301 -0.162369 -0.743797
20 0.261249 0.058722 -0.235486
21 0.102743 -0.105882 -0.018506
22 -0.272389 0.049121 -0.252678
23 0.305403 0.143847 -0.244030
24 0.016196 0.251513 -0.037824
25 -0.106189 -0.056450 0.322753
26 -0.015819 0.012896 -0.113923
27 0.069432 0.046424 0.162372
28 -0.069405 0.027434 0.079439
29 0.020966 0.030835 0.023352
30 0.093321 -0.059264 0.222817
31 -0.012385 -0.033356 -0.051695
32 -0.028255 0.000602 0.022504
33 0.051674 -0.027163 -0.057992
34 0.051651 0.008880 0.018937
35 -0.046546 -0.040096 0.041817
36 -0.016829 0.054157 -0.068747
37 0.029303 -0.026110 0.022526
38 0.014774 0.038938 -0.091182
39 -0.042039 -0.032096 -0.082049
40 -0.025178 0.033139 -0.006236
41 0.015568 -0.023871 -0.094535
42 -0.001695 -0.002348 -0.128495
43 0.022423 0.003147 -0.109101
44 0.032962 -0.049986 -0.055418
45 -0.058997 0.007487 -0.072385
46 -0.003204 -0.007603 -0.117019
47 0.028187 0.040972 0.025214
48 -0.029280 -0.008763 -0.023788
49 -0.016413 -0.050440 0.349303
50 -0.010966 0.006117 0.209180
51 0.001733 -0.002054 0.127593
52 0.051496 -0.012096 0.412557
53 0.015315 -0.011387 0.148780
54 -0.041983 0.003879 0.406903
55 -0.030800 0.033958 0.444119
56 -0.006553 -0.026891 0.488263
57 0.007425 0.027100 0.363364
58 0.000850 -0.040061 0.437789
59 0.014279 -0.017566 0.514437
60 0.002527 0.018525 0.177169
61 0.003631 0.001366 0.062630
62 -0.005606 0.056848 0.051408
63 -0.021479 0.017300 0.020523
64 0.072123 0.036359 0.014077
65 0.026856 0.015784 0.049141
66 -0.059539 0.029475 0.025871
67 -0.010327 -0.073274 -0.089154
68 -0.006824 0.029664 -0.121567
69 -0.002139 -0.049934 -0.101818
70 -0.004746 -0.038337 -0.042172
71 0.015044 -0.036331 -0.126897
72 0.015614 -0.037112 -0.053176
73 -0.000775 0.011742 -0.028894
74 -0.001072 -0.003652 -0.034970
75 0.005435 0.006980 -0.030715
76 -0.005779 0.002688 -0.012857
77 -0.000463 0.006196 -0.035609
78 0.011890 0.001798 -0.024015
79 0.001497 0.007286 0.020016
80 0.001347 -0.008784 0.018733
81 0.000318 0.003365 0.015820
82 0.003561 0.001953 0.004671
83 0.000664 0.001623 0.024247
84 -0.003298 -0.000629 0.012472
85 0.001639 0.029967 0.088269
86 -0.003157 0.037843 0.094273
87 -0.001851 0.035104 0.099041
88 -0.004470 0.036168 0.081726
89 -0.001857 0.028004 0.092587
90 0.004409 0.038113 0.100609
91 0.000661 -0.013485 -0.104675
92 -0.004539 -0.018278 -0.108255
93 0.001398 -0.009789 -0.108865
94 0.001077 -0.022770 -0.106352
95 -0.002710 -0.015938 -0.113907
96 0.002617 -0.012594 -0.105290
97 0.000273 0.023180 0.156299
98 0.001147 0.021119 0.156595
99 -0.000341 0.023762 0.157194
100 0.001083 0.021308 0.155507
101 0.000406 0.022836 0.156827
102 -0.000617 0.020705 0.156105
103 0.001895 -0.018832 0.016430
104 0.002033 -0.017348 0.014839
105 -0.001146 -0.017747 0.015857
106 -0.001572 -0.017160 0.012935
107 -0.000357 -0.016832 0.016797
108 0.000535 -0.016562 0.016731
109 -0.000009 -0.171172 -0.169085
110 0.000541 -0.168353 -0.170491
111 0.000021 -0.170017 -0.169572
112 -0.000624 -0.167620 -0.170019
113 -0.000976 -0.169461 -0.170651
114 -0.000803 -0.168596 -0.169562
115 -0.000703 0.069416 -0.204140
116 -0.001279 0.069606 -0.202834
117 0.000053 0.068910 -0.202998
118 -0.000444 0.067782 -0.203711
119 0.000324 0.066482 -0.204645
120 -0.000013 0.069315 -0.203160
121 -0.000175 0.067117 -0.341627
122 -0.000275 0.066776 -0.339335
123 0.000039 0.067932 -0.336207
124 0.000217 0.067790 -0.336064
125 -0.000004 0.066512 -0.349577
126 0.000248 0.065516 -0.350692
127 -0.000032 -0.030056 -0.205387
128 0.000015 -0.030465 -0.207897
129 0.000046 -0.030922 -0.210326
130 -0.000058 -0.030909 -0.210050
131 -0.000016 -0.028926 -0.197062
132 -0.000033 -0.028826 -0.196267
133 -0.028629 -0.024879 -3.258844
134 0.148767 0.254239 -2.070734
----------------------------------------
Tot 0.139346 -0.994176 -0.447125
----------------------------------------
Max 3.258844
Res 0.296109 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.258844 constrained
Stress-tensor-Voigt (kbar): -18.05 -17.40 -7.19 0.10 -0.45 -0.10
(Free)E + p*V (eV/cell) -118035.9927
Target enthalpy (eV/cell) -118083.0200
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.712 1.851 -0.029 1.725 1.686 1.712 -0.090 -0.083 -0.088
0.006 0.005 0.004 0.006 0.007
2 6.720 1.858 -0.033 1.701 1.748 1.682 -0.085 -0.096 -0.083
0.006 0.005 0.003 0.006 0.007
3 6.742 1.858 -0.029 1.641 1.881 1.653 -0.077 -0.138 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.753 1.848 -0.028 1.648 1.889 1.663 -0.078 -0.139 -0.078
0.006 0.006 0.004 0.006 0.006
5 6.708 1.860 -0.032 1.676 1.726 1.706 -0.085 -0.088 -0.084
0.007 0.006 0.004 0.005 0.006
6 6.765 1.847 -0.029 1.662 1.890 1.663 -0.078 -0.139 -0.080
0.006 0.006 0.004 0.006 0.007
7 6.741 1.858 -0.030 1.637 1.894 1.646 -0.075 -0.140 -0.076
0.006 0.006 0.004 0.006 0.005
8 6.719 1.859 -0.032 1.704 1.740 1.684 -0.085 -0.094 -0.083
0.006 0.005 0.003 0.006 0.007
9 6.707 1.851 -0.028 1.718 1.684 1.711 -0.088 -0.081 -0.088
0.006 0.005 0.004 0.006 0.007
10 6.758 1.846 -0.028 1.648 1.909 1.653 -0.079 -0.142 -0.076
0.006 0.006 0.004 0.006 0.006
11 6.770 1.850 -0.031 1.670 1.889 1.657 -0.079 -0.139 -0.078
0.006 0.006 0.004 0.007 0.007
12 6.715 1.852 -0.030 1.698 1.694 1.734 -0.088 -0.083 -0.090
0.008 0.006 0.004 0.005 0.006
25 6.803 1.857 -0.041 1.767 1.736 1.758 -0.103 -0.103 -0.101
0.006 0.007 0.006 0.008 0.006
26 6.814 1.858 -0.043 1.759 1.765 1.752 -0.103 -0.108 -0.102
0.007 0.008 0.005 0.008 0.007
27 6.801 1.858 -0.041 1.760 1.746 1.751 -0.102 -0.105 -0.100
0.006 0.008 0.006 0.008 0.006
28 6.805 1.859 -0.042 1.755 1.758 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
29 6.821 1.858 -0.044 1.772 1.754 1.762 -0.106 -0.106 -0.104
0.007 0.008 0.005 0.008 0.007
30 6.795 1.857 -0.039 1.755 1.739 1.755 -0.100 -0.104 -0.101
0.006 0.007 0.006 0.007 0.006
31 6.799 1.858 -0.041 1.756 1.753 1.745 -0.101 -0.106 -0.098
0.006 0.007 0.005 0.007 0.006
32 6.818 1.858 -0.044 1.768 1.752 1.764 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
33 6.790 1.860 -0.040 1.745 1.758 1.736 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.818 1.859 -0.044 1.767 1.752 1.765 -0.105 -0.106 -0.105
0.007 0.008 0.005 0.008 0.007
35 6.817 1.859 -0.044 1.767 1.758 1.756 -0.105 -0.107 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.791 1.860 -0.040 1.743 1.760 1.738 -0.098 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.820 1.855 -0.042 1.768 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.768 1.757 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.826 1.854 -0.042 1.771 1.758 1.767 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.765 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.771 1.757 1.767 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.766 1.755 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.855 -0.042 1.762 1.760 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.759 1.763 1.758 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.818 1.856 -0.042 1.761 1.760 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.815 1.855 -0.041 1.759 1.760 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.041 1.759 1.762 1.758 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 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
73 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 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 6.831 1.855 -0.043 1.771 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 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 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 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 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 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 11.185 0.384 0.210 1.972 1.980 1.970 1.977 1.969 0.007
0.007 0.009 0.008 0.008 0.218 0.236 0.231
14 11.149 0.278 0.287 1.966 1.972 1.962 1.979 1.963 0.009
0.007 0.008 0.006 0.008 0.239 0.240 0.225
15 11.180 0.366 0.223 1.968 1.976 1.969 1.977 1.962 0.008
0.008 0.010 0.008 0.008 0.235 0.237 0.226
16 11.149 0.338 0.236 1.961 1.976 1.964 1.977 1.959 0.010
0.008 0.010 0.008 0.010 0.233 0.236 0.226
17 11.160 0.287 0.283 1.974 1.970 1.964 1.979 1.969 0.007
0.007 0.008 0.006 0.006 0.241 0.235 0.223
18 11.166 0.371 0.214 1.965 1.980 1.969 1.980 1.969 0.008
0.007 0.009 0.007 0.009 0.214 0.234 0.232
19 11.169 0.297 0.282 1.965 1.978 1.965 1.974 1.967 0.008
0.006 0.008 0.007 0.009 0.230 0.239 0.234
20 11.160 0.296 0.277 1.969 1.977 1.964 1.973 1.973 0.007
0.006 0.008 0.007 0.007 0.226 0.234 0.235
21 11.164 0.349 0.236 1.958 1.978 1.967 1.976 1.953 0.010
0.008 0.010 0.008 0.010 0.233 0.235 0.233
22 11.156 0.293 0.279 1.970 1.977 1.964 1.972 1.971 0.007
0.006 0.008 0.007 0.007 0.226 0.234 0.234
23 11.157 0.292 0.279 1.968 1.976 1.964 1.972 1.968 0.008
0.007 0.009 0.007 0.008 0.228 0.235 0.236
24 11.168 0.354 0.234 1.955 1.975 1.966 1.980 1.956 0.010
0.008 0.010 0.007 0.010 0.234 0.235 0.234
37 11.187 0.370 0.219 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.230
38 11.166 0.341 0.232 1.973 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.232
39 11.168 0.335 0.236 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.232
40 11.188 0.373 0.217 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.231
41 11.169 0.337 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.184 0.365 0.220 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.232
43 11.184 0.361 0.223 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.234
44 11.184 0.364 0.223 1.974 1.979 1.975 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.232
45 11.190 0.369 0.221 1.975 1.979 1.975 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
46 11.175 0.344 0.232 1.975 1.978 1.972 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.231
47 11.185 0.363 0.224 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.234
48 11.184 0.365 0.222 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.232
61 11.166 0.325 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 0.232
62 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
63 11.171 0.328 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
64 11.166 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
65 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
68 11.174 0.342 0.231 1.975 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.230 0.230
69 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
72 11.172 0.342 0.231 1.975 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
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 0.005 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 0.006 0.228 0.229 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 1.975 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 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.472 1.355 0.004 0.211 0.306 0.211 0.037 0.042 0.036
0.056 0.051 0.054 0.051 0.057
134 2.588 1.580 0.003 0.201 0.295 0.194 0.026 0.033 0.020
0.046 0.049 0.046 0.049 0.046
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 247 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.46739541 0.42644311 0.38009704 1 1 O
0.49075689 0.92103124 0.37821800 1 2 O
0.98238799 0.16983764 0.37815975 1 3 O
0.98450608 0.66835148 0.37569977 1 4 O
0.65270101 0.16058677 0.38076827 1 5 O
0.65080509 0.66853403 0.37581858 1 6 O
0.81759572 0.41306301 0.37838642 1 7 O
0.81070824 0.92460238 0.37654058 1 8 O
0.16821154 0.42696330 0.38010900 1 9 O
0.15156446 0.91745918 0.37617732 1 10 O
0.31826877 0.16858700 0.37790132 1 11 O
0.31794405 0.65298581 0.38122071 1 12 O
0.65052076 0.33853755 0.36671365 2 13 Zn
0.65130478 0.82836345 0.36425235 2 14 Zn
0.98479862 0.33416814 0.36697150 2 15 Zn
0.98826962 0.83411005 0.36577797 2 16 Zn
0.31751170 0.32578090 0.36337738 2 17 Zn
0.31368863 0.83081722 0.36745674 2 18 Zn
0.48002238 0.09239676 0.36612135 2 19 Zn
0.48924512 0.58933720 0.36308318 2 20 Zn
0.14703804 0.08842559 0.36789559 2 21 Zn
0.14620324 0.58942163 0.36312397 2 22 Zn
0.82457974 0.09587600 0.36354241 2 23 Zn
0.81760405 0.57646638 0.36784992 2 24 Zn
0.64959774 0.32931628 0.32374514 1 25 O
0.65064997 0.82969958 0.32275021 1 26 O
0.98573836 0.33010209 0.32355258 1 27 O
0.98411831 0.82978060 0.32279178 1 28 O
0.31770652 0.32968601 0.32225959 1 29 O
0.31833219 0.82738143 0.32421394 1 30 O
0.48509362 0.08121112 0.32378605 1 31 O
0.48302884 0.58015425 0.32190916 1 32 O
0.15067841 0.08119318 0.32358385 1 33 O
0.15251580 0.58009759 0.32191690 1 34 O
0.81727257 0.08183207 0.32183044 1 35 O
0.81758955 0.57863807 0.32348021 1 36 O
0.81787522 0.41302462 0.30948030 2 37 Zn
0.81759783 0.91213838 0.30924223 2 38 Zn
0.15056026 0.41241510 0.30886374 2 39 Zn
0.15185141 0.91330600 0.30977235 2 40 Zn
0.48467368 0.41251697 0.30886346 2 41 Zn
0.48365662 0.91321148 0.30962664 2 42 Zn
0.64940728 0.16288784 0.30841817 2 43 Zn
0.65302888 0.66293516 0.30889239 2 44 Zn
0.31765459 0.16114868 0.30890566 2 45 Zn
0.31767543 0.66421969 0.30759399 2 46 Zn
0.98612854 0.16290312 0.30871915 2 47 Zn
0.98228217 0.66276126 0.30902591 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31758209 0.50086158 0.40671480 4 133 Al
0.65408535 0.00431907 0.40916367 4 134 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 -9.9859 D
Electric field for dipole correction = 0.000000 0.000000 0.002760 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.8471 -118084.1873 -118084.2945 0.8763 -4.1878
Dipole moment in unit cell = 0.0000 0.0000 42.5358 D
Electric field for dipole correction = 0.000000 -0.000000 -0.011757 Ry/Bohr/e
siesta: 2 -118372.8551 -118069.1300 -118069.1302 17.8688 0.3492
Dipole moment in unit cell = 0.0000 -0.0000 -9.2922 D
Electric field for dipole correction = 0.000000 0.000000 0.002568 Ry/Bohr/e
siesta: 3 -118086.3613 -118084.1998 -118084.3496 0.8229 -4.2084
Dipole moment in unit cell = 0.0000 -0.0000 -2.7406 D
Electric field for dipole correction = 0.000000 0.000000 0.000758 Ry/Bohr/e
siesta: 4 -118084.9788 -118083.8972 -118083.8974 0.6369 -4.5128
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: 5 -118084.5534 -118083.9506 -118084.0478 0.4907 -4.5354
Dipole moment in unit cell = 0.0000 -0.0000 -4.1321 D
Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: 6 -118084.3162 -118084.0146 -118084.1225 0.3386 -4.5581
Dipole moment in unit cell = 0.0000 -0.0000 -4.1108 D
Electric field for dipole correction = 0.000000 0.000000 0.001136 Ry/Bohr/e
siesta: 7 -118084.3153 -118084.0133 -118084.0955 0.3388 -4.5581
Dipole moment in unit cell = 0.0000 -0.0000 -4.1688 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 8 -118084.2595 -118084.0249 -118084.1079 0.3230 -4.5643
Dipole moment in unit cell = 0.0000 -0.0000 -4.7399 D
Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 9 -118084.2445 -118084.1026 -118084.1887 0.4624 -4.5760
Dipole moment in unit cell = 0.0000 -0.0000 -4.8884 D
Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: 10 -118084.2484 -118084.1066 -118084.1775 0.4639 -4.5617
Dipole moment in unit cell = 0.0000 -0.0000 -4.8998 D
Electric field for dipole correction = 0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 11 -118084.2589 -118084.1038 -118084.1557 0.4734 -4.5665
Dipole moment in unit cell = 0.0000 -0.0000 -4.2420 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 12 -118084.2628 -118084.0294 -118084.0777 0.4523 -4.6742
Dipole moment in unit cell = 0.0000 -0.0000 -4.5167 D
Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 13 -118084.1658 -118084.0494 -118084.1263 0.3679 -4.6120
Dipole moment in unit cell = 0.0000 -0.0000 -4.1890 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 14 -118084.1005 -118084.0080 -118084.0653 0.1813 -4.6453
Dipole moment in unit cell = 0.0000 -0.0000 -4.3010 D
Electric field for dipole correction = 0.000000 0.000000 0.001189 Ry/Bohr/e
siesta: 15 -118084.1121 -118084.0205 -118084.1001 0.2236 -4.6332
Dipole moment in unit cell = 0.0000 -0.0000 -4.2796 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 16 -118084.0953 -118084.0192 -118084.0915 0.1632 -4.6333
Dipole moment in unit cell = 0.0000 -0.0000 -4.2865 D
Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 17 -118084.0928 -118084.0204 -118084.1010 0.1443 -4.6321
Dipole moment in unit cell = 0.0000 -0.0000 -4.1323 D
Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: 18 -118084.1357 -118084.0166 -118084.0978 0.3359 -4.6830
Dipole moment in unit cell = 0.0000 -0.0000 -3.8510 D
Electric field for dipole correction = 0.000000 0.000000 0.001064 Ry/Bohr/e
siesta: 19 -118084.0690 -118084.0257 -118084.0962 0.0791 -4.7317
Dipole moment in unit cell = 0.0000 -0.0000 -3.8751 D
Electric field for dipole correction = 0.000000 0.000000 0.001071 Ry/Bohr/e
siesta: 20 -118084.0578 -118084.0383 -118084.1388 0.0708 -4.7275
Dipole moment in unit cell = 0.0000 -0.0000 -3.9339 D
Electric field for dipole correction = 0.000000 0.000000 0.001087 Ry/Bohr/e
siesta: 21 -118084.0607 -118084.0568 -118084.1601 0.1622 -4.7282
Dipole moment in unit cell = 0.0000 -0.0000 -3.7740 D
Electric field for dipole correction = 0.000000 0.000000 0.001043 Ry/Bohr/e
siesta: 22 -118084.0491 -118084.0395 -118084.1352 0.0892 -4.7435
Dipole moment in unit cell = 0.0000 -0.0000 -3.8019 D
Electric field for dipole correction = 0.000000 0.000000 0.001051 Ry/Bohr/e
siesta: 23 -118084.0525 -118084.0022 -118084.1156 0.0985 -4.7427
Dipole moment in unit cell = 0.0000 -0.0000 -4.0101 D
Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e
siesta: 24 -118084.0394 -118083.9931 -118084.1016 0.0346 -4.7131
Dipole moment in unit cell = 0.0000 -0.0000 -4.0213 D
Electric field for dipole correction = 0.000000 0.000000 0.001111 Ry/Bohr/e
siesta: 25 -118084.0429 -118083.9818 -118084.0811 0.0305 -4.7172
Dipole moment in unit cell = 0.0000 -0.0000 -4.0158 D
Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e
siesta: 26 -118084.0530 -118083.9445 -118084.0400 0.0567 -4.7309
Dipole moment in unit cell = 0.0000 -0.0000 -4.1393 D
Electric field for dipole correction = 0.000000 0.000000 0.001144 Ry/Bohr/e
siesta: 27 -118084.0503 -118083.9108 -118084.0027 0.0367 -4.7155
Dipole moment in unit cell = 0.0000 -0.0000 -4.1285 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 28 -118084.0503 -118083.9094 -118083.9975 0.0413 -4.7168
Dipole moment in unit cell = 0.0000 -0.0000 -4.1068 D
Electric field for dipole correction = 0.000000 0.000000 0.001135 Ry/Bohr/e
siesta: 29 -118084.0480 -118083.9121 -118084.0003 0.0366 -4.7202
Dipole moment in unit cell = 0.0000 -0.0000 -4.1014 D
Electric field for dipole correction = 0.000000 0.000000 0.001134 Ry/Bohr/e
siesta: 30 -118084.0472 -118083.9146 -118084.0049 0.0381 -4.7217
Dipole moment in unit cell = 0.0000 -0.0000 -4.2122 D
Electric field for dipole correction = 0.000000 0.000000 0.001164 Ry/Bohr/e
siesta: 31 -118084.0444 -118083.9213 -118084.0121 0.0306 -4.7058
Dipole moment in unit cell = 0.0000 -0.0000 -4.2459 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 32 -118084.0434 -118083.9249 -118084.0135 0.0199 -4.6982
Dipole moment in unit cell = 0.0000 -0.0000 -4.2334 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 33 -118084.0423 -118083.9399 -118084.0286 0.0174 -4.6985
Dipole moment in unit cell = 0.0000 -0.0000 -4.1467 D
Electric field for dipole correction = 0.000000 0.000000 0.001146 Ry/Bohr/e
siesta: 34 -118084.0389 -118083.9831 -118084.0723 0.0085 -4.7064
Dipole moment in unit cell = 0.0000 -0.0000 -4.1869 D
Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 35 -118084.0400 -118083.9830 -118084.0755 0.0117 -4.6999
Dipole moment in unit cell = 0.0000 -0.0000 -4.1759 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 36 -118084.0395 -118083.9877 -118084.0788 0.0106 -4.7006
Dipole moment in unit cell = 0.0000 -0.0000 -4.1733 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 37 -118084.0394 -118083.9881 -118084.0797 0.0107 -4.7010
Dipole moment in unit cell = 0.0000 -0.0000 -4.1670 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 38 -118084.0391 -118083.9904 -118084.0821 0.0094 -4.7016
Dipole moment in unit cell = 0.0000 -0.0000 -4.1629 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 39 -118084.0388 -118083.9908 -118084.0830 0.0090 -4.7026
Dipole moment in unit cell = 0.0000 -0.0000 -4.1637 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 40 -118084.0388 -118083.9937 -118084.0861 0.0075 -4.7021
Dipole moment in unit cell = 0.0000 -0.0000 -4.1647 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 41 -118084.0389 -118083.9945 -118084.0868 0.0084 -4.7021
Dipole moment in unit cell = 0.0000 -0.0000 -4.1656 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 42 -118084.0388 -118083.9978 -118084.0901 0.0072 -4.7016
Dipole moment in unit cell = 0.0000 -0.0000 -4.1655 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 43 -118084.0388 -118084.0074 -118084.0998 0.0056 -4.7009
Dipole moment in unit cell = 0.0000 -0.0000 -4.1716 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 44 -118084.0390 -118084.0135 -118084.1058 0.0039 -4.6989
Dipole moment in unit cell = 0.0000 -0.0000 -4.1678 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 45 -118084.0389 -118084.0152 -118084.1070 0.0034 -4.6992
Dipole moment in unit cell = 0.0000 -0.0000 -4.1589 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 46 -118084.0388 -118084.0209 -118084.1129 0.0025 -4.6999
Dipole moment in unit cell = 0.0000 -0.0000 -4.1592 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 47 -118084.0388 -118084.0222 -118084.1143 0.0024 -4.6997
Dipole moment in unit cell = 0.0000 -0.0000 -4.1592 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 48 -118084.0388 -118084.0238 -118084.1159 0.0022 -4.6994
Dipole moment in unit cell = 0.0000 -0.0000 -4.1597 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 49 -118084.0389 -118084.0261 -118084.1183 0.0019 -4.6989
Dipole moment in unit cell = 0.0000 -0.0000 -4.1594 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 50 -118084.0388 -118084.0262 -118084.1184 0.0018 -4.6990
Dipole moment in unit cell = 0.0000 -0.0000 -4.1604 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 51 -118084.0388 -118084.0265 -118084.1187 0.0018 -4.6989
Dipole moment in unit cell = 0.0000 -0.0000 -4.1598 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 52 -118084.0389 -118084.0280 -118084.1201 0.0014 -4.6990
Dipole moment in unit cell = 0.0000 -0.0000 -4.1563 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 53 -118084.0388 -118084.0332 -118084.1253 0.0008 -4.6995
Dipole moment in unit cell = 0.0000 -0.0000 -4.1556 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 54 -118084.0389 -118084.0335 -118084.1256 0.0007 -4.6996
Dipole moment in unit cell = 0.0000 -0.0000 -4.1566 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 55 -118084.0389 -118084.0336 -118084.1258 0.0005 -4.6996
Dipole moment in unit cell = 0.0000 -0.0000 -4.1577 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 56 -118084.0390 -118084.0337 -118084.1257 0.0006 -4.6995
Dipole moment in unit cell = 0.0000 -0.0000 -4.1578 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 57 -118084.0390 -118084.0336 -118084.1257 0.0006 -4.6995
Dipole moment in unit cell = 0.0000 -0.0000 -4.1581 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 58 -118084.0390 -118084.0335 -118084.1255 0.0005 -4.6996
Dipole moment in unit cell = 0.0000 -0.0000 -4.1578 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 59 -118084.0389 -118084.0334 -118084.1254 0.0005 -4.6997
Dipole moment in unit cell = 0.0000 -0.0000 -4.1576 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: E_KS(eV) = -118084.0333
siesta: Atomic forces (eV/Ang):
1 -0.515186 0.287410 1.311940
2 0.684039 0.355689 1.126424
3 0.428083 0.335139 0.293436
4 -0.346114 -0.086486 0.176151
5 -0.028011 -0.754003 1.096839
6 0.247985 -0.682192 0.349374
7 0.007994 -0.149992 0.101589
8 -0.676450 0.609045 1.199184
9 0.634214 0.394904 1.379478
10 -0.006893 0.305716 0.158833
11 -0.603546 0.020043 0.352906
12 0.034904 -0.773637 1.247490
13 -0.201670 -0.358276 0.487609
14 0.039151 0.293377 -0.331167
15 0.156107 0.319231 0.326984
16 -0.662132 0.231934 0.160393
17 -0.075943 0.049971 -0.154108
18 0.632128 -0.103331 0.344603
19 -0.036758 -0.505652 -0.810678
20 0.256542 -0.062039 -0.112374
21 0.521723 -0.523677 -0.094608
22 -0.273740 -0.101661 -0.158021
23 -0.050980 -0.326456 -0.389314
24 0.048541 0.922167 -0.114429
25 -0.116503 -0.064747 0.469745
26 -0.038055 -0.001373 -0.317193
27 0.044396 0.031686 0.259385
28 -0.055497 0.016089 0.093513
29 0.041541 0.013621 -0.070894
30 0.117024 -0.075365 0.231619
31 -0.006509 -0.044446 -0.192055
32 -0.013794 0.024551 -0.073716
33 0.072108 -0.038053 -0.050237
34 0.055784 0.040958 -0.064615
35 -0.061480 -0.034666 0.039024
36 -0.046201 0.094530 -0.059906
37 0.043974 -0.124915 0.035065
38 0.052639 0.137436 -0.059046
39 -0.083942 -0.065442 -0.031082
40 -0.015216 0.030382 -0.000939
41 0.050189 -0.061788 -0.048696
42 -0.050541 -0.018627 -0.134643
43 0.074635 0.047948 -0.135449
44 0.027146 -0.124849 -0.099513
45 -0.113448 0.067143 -0.112008
46 -0.005540 0.000799 -0.096200
47 0.022803 0.105118 0.000746
48 -0.008320 -0.014894 -0.035213
49 -0.029087 -0.051756 0.346131
50 -0.025754 0.002486 0.207922
51 0.021146 0.009302 0.113725
52 0.063506 -0.027232 0.425032
53 0.008889 -0.005761 0.149922
54 -0.038690 0.002980 0.431502
55 -0.044362 0.027304 0.456845
56 -0.022254 -0.015921 0.514598
57 0.004163 0.021324 0.363482
58 0.011226 -0.036541 0.449544
59 0.030807 -0.011625 0.535238
60 0.008592 0.019543 0.187150
61 0.021231 0.011959 0.047620
62 -0.000009 0.044653 0.044246
63 -0.024551 0.028574 -0.010851
64 0.081009 0.038626 -0.014870
65 0.012537 0.018411 0.044320
66 -0.074317 0.027401 0.001055
67 -0.017662 -0.078320 -0.114864
68 -0.024162 0.037210 -0.149098
69 -0.015757 -0.060172 -0.102652
70 0.003657 -0.041383 -0.058620
71 0.035983 -0.031728 -0.143152
72 0.024267 -0.042518 -0.086014
73 -0.003939 0.009548 -0.021823
74 -0.002601 -0.001448 -0.028509
75 0.005665 0.004567 -0.017954
76 -0.007271 0.002720 0.001291
77 0.002770 0.004742 -0.030069
78 0.014911 0.002636 -0.013635
79 0.003424 0.008190 0.031304
80 0.004607 -0.010209 0.032150
81 0.002271 0.005287 0.019347
82 0.002813 0.002299 0.012493
83 -0.003196 0.001120 0.033277
84 -0.005688 -0.000095 0.025139
85 0.001758 0.031125 0.086916
86 -0.004366 0.038083 0.090160
87 -0.004189 0.034641 0.093343
88 -0.005881 0.035705 0.073433
89 0.000254 0.028419 0.086294
90 0.007010 0.037342 0.094463
91 -0.001920 -0.014621 -0.109484
92 -0.006592 -0.016315 -0.112376
93 0.003326 -0.010083 -0.111273
94 0.002608 -0.021290 -0.111758
95 -0.002047 -0.017641 -0.120576
96 0.003055 -0.012353 -0.113049
97 0.000772 0.023314 0.158530
98 0.001495 0.021340 0.159374
99 -0.000380 0.023534 0.158334
100 0.001329 0.021351 0.157246
101 -0.000167 0.022822 0.158783
102 -0.001234 0.020934 0.158672
103 0.001482 -0.019017 0.017873
104 0.001557 -0.018018 0.016512
105 -0.001313 -0.017776 0.018200
106 -0.001680 -0.017663 0.015555
107 0.000210 -0.016937 0.018361
108 0.000989 -0.017282 0.018674
109 0.000150 -0.170543 -0.169872
110 0.000583 -0.168026 -0.171460
111 -0.000370 -0.169538 -0.169877
112 -0.001018 -0.167489 -0.170689
113 -0.000645 -0.169067 -0.170998
114 -0.000453 -0.168464 -0.170010
115 -0.000754 0.069147 -0.203990
116 -0.001370 0.069435 -0.202957
117 0.000400 0.068694 -0.203279
118 -0.000048 0.067757 -0.204238
119 0.000026 0.066345 -0.205089
120 -0.000256 0.069234 -0.203769
121 -0.000196 0.067077 -0.341586
122 -0.000289 0.066695 -0.339188
123 -0.000022 0.067858 -0.336247
124 0.000159 0.067683 -0.336038
125 0.000121 0.066415 -0.349584
126 0.000393 0.065414 -0.350673
127 -0.000031 -0.030009 -0.205313
128 0.000008 -0.030429 -0.207806
129 0.000042 -0.030906 -0.210257
130 -0.000067 -0.030912 -0.209962
131 -0.000004 -0.028914 -0.196989
132 -0.000023 -0.028813 -0.196186
133 -0.046976 -0.032783 -3.836813
134 0.129826 0.118357 -2.940855
----------------------------------------
Tot 0.300622 -0.601678 -0.224069
----------------------------------------
Max 3.836813
Res 0.342097 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.836813 constrained
Stress-tensor-Voigt (kbar): -18.19 -17.58 -7.16 0.16 -0.44 -0.12
(Free)E + p*V (eV/cell) -118036.7908
Target enthalpy (eV/cell) -118084.1253
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.708 1.843 -0.026 1.736 1.662 1.726 -0.092 -0.077 -0.091
0.006 0.005 0.004 0.006 0.007
2 6.698 1.856 -0.029 1.709 1.701 1.689 -0.086 -0.087 -0.083
0.006 0.005 0.003 0.005 0.007
3 6.779 1.852 -0.033 1.667 1.892 1.667 -0.080 -0.141 -0.077
0.007 0.007 0.005 0.007 0.007
4 6.760 1.848 -0.029 1.659 1.882 1.668 -0.078 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
5 6.708 1.854 -0.030 1.695 1.698 1.721 -0.088 -0.083 -0.086
0.007 0.006 0.004 0.005 0.006
6 6.776 1.847 -0.031 1.671 1.885 1.672 -0.077 -0.140 -0.082
0.006 0.006 0.004 0.006 0.007
7 6.779 1.850 -0.032 1.667 1.916 1.650 -0.078 -0.145 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.695 1.857 -0.028 1.714 1.686 1.691 -0.086 -0.084 -0.083
0.006 0.005 0.003 0.005 0.007
9 6.702 1.844 -0.025 1.732 1.655 1.725 -0.090 -0.075 -0.090
0.006 0.005 0.004 0.006 0.007
10 6.767 1.845 -0.029 1.660 1.909 1.654 -0.081 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.780 1.852 -0.033 1.678 1.882 1.667 -0.079 -0.139 -0.079
0.007 0.006 0.005 0.007 0.007
12 6.712 1.844 -0.027 1.711 1.670 1.747 -0.090 -0.078 -0.092
0.008 0.006 0.004 0.004 0.006
25 6.799 1.857 -0.040 1.767 1.730 1.760 -0.103 -0.102 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.821 1.859 -0.044 1.767 1.760 1.761 -0.105 -0.108 -0.104
0.007 0.008 0.005 0.008 0.007
27 6.799 1.857 -0.040 1.759 1.747 1.748 -0.102 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.807 1.859 -0.042 1.759 1.757 1.750 -0.102 -0.108 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.823 1.858 -0.044 1.777 1.747 1.766 -0.107 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.857 -0.040 1.759 1.733 1.761 -0.101 -0.103 -0.102
0.006 0.007 0.006 0.007 0.006
31 6.806 1.858 -0.042 1.762 1.748 1.754 -0.103 -0.105 -0.100
0.007 0.008 0.005 0.008 0.006
32 6.820 1.859 -0.044 1.771 1.745 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.745 1.762 1.736 -0.099 -0.108 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.820 1.859 -0.044 1.771 1.745 1.769 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.816 1.859 -0.044 1.769 1.754 1.758 -0.105 -0.106 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.795 1.859 -0.040 1.744 1.765 1.737 -0.098 -0.109 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.824 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.772 1.757 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.766 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.043 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.763 1.759 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.041 1.760 1.762 1.759 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.761 1.760 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.816 1.855 -0.041 1.760 1.760 1.759 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.816 1.855 -0.041 1.759 1.761 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.768 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 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 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 6.830 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
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 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 1.787 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 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 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 11.200 0.407 0.200 1.973 1.982 1.972 1.979 1.972 0.007
0.006 0.009 0.007 0.007 0.214 0.236 0.229
14 11.148 0.278 0.285 1.969 1.971 1.961 1.979 1.965 0.008
0.008 0.008 0.006 0.008 0.239 0.237 0.225
15 11.184 0.371 0.220 1.970 1.978 1.971 1.980 1.965 0.008
0.007 0.009 0.006 0.008 0.233 0.237 0.221
16 11.161 0.350 0.230 1.963 1.977 1.964 1.978 1.962 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.225
17 11.156 0.286 0.285 1.976 1.971 1.963 1.980 1.969 0.006
0.007 0.008 0.005 0.006 0.239 0.233 0.221
18 11.184 0.394 0.205 1.966 1.981 1.970 1.980 1.972 0.007
0.006 0.009 0.007 0.008 0.211 0.234 0.233
19 11.161 0.292 0.283 1.968 1.978 1.965 1.974 1.969 0.007
0.006 0.008 0.007 0.008 0.229 0.237 0.232
20 11.158 0.295 0.279 1.971 1.978 1.963 1.973 1.974 0.006
0.006 0.008 0.007 0.006 0.225 0.233 0.233
21 11.163 0.345 0.235 1.960 1.980 1.968 1.978 1.957 0.009
0.007 0.009 0.007 0.009 0.232 0.234 0.232
22 11.153 0.292 0.281 1.971 1.977 1.963 1.973 1.973 0.006
0.006 0.008 0.007 0.007 0.225 0.232 0.232
23 11.154 0.287 0.283 1.970 1.977 1.964 1.972 1.970 0.007
0.006 0.008 0.007 0.007 0.228 0.234 0.233
24 11.167 0.351 0.233 1.958 1.977 1.968 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.232 0.234 0.232
37 11.190 0.374 0.216 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.230
38 11.166 0.340 0.232 1.974 1.980 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.231
39 11.169 0.336 0.235 1.975 1.979 1.972 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.229 0.228 0.232
40 11.190 0.376 0.215 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.230
41 11.171 0.339 0.233 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.231
42 11.184 0.365 0.220 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
43 11.185 0.363 0.222 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.234
44 11.186 0.363 0.223 1.975 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.232
45 11.190 0.368 0.221 1.975 1.979 1.975 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.177 0.345 0.231 1.976 1.979 1.972 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.231
47 11.188 0.364 0.223 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.234
48 11.186 0.366 0.221 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.232
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
63 11.171 0.328 0.239 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
64 11.166 0.323 0.241 1.975 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 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.167 0.324 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 11.171 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 0.229
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 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 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 0.229
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
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 0.233 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 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 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 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.391 1.163 0.008 0.227 0.302 0.229 0.053 0.047 0.053
0.070 0.053 0.064 0.053 0.070
134 2.537 1.447 0.004 0.213 0.306 0.211 0.034 0.037 0.028
0.054 0.050 0.051 0.050 0.053
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 256 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.46292585 0.42855316 0.38098959 1 1 O
0.49392720 0.92249321 0.37923517 1 2 O
0.98322533 0.16921091 0.37762629 1 3 O
0.98476667 0.66845444 0.37576292 1 4 O
0.65177896 0.15547964 0.38140284 1 5 O
0.65050639 0.66869624 0.37592168 1 6 O
0.81754286 0.41404368 0.37782359 1 7 O
0.80737773 0.92644477 0.37759223 1 8 O
0.17276544 0.42932369 0.38099071 1 9 O
0.15169527 0.91726839 0.37621809 1 10 O
0.31852674 0.16877044 0.37799653 1 11 O
0.31805126 0.64858493 0.38216616 1 12 O
0.65426089 0.33880364 0.36717334 2 13 Zn
0.65148542 0.82472333 0.36345326 2 14 Zn
0.98102106 0.33232175 0.36755622 2 15 Zn
0.99010717 0.83322179 0.36569592 2 16 Zn
0.31742638 0.32411222 0.36309002 2 17 Zn
0.31174867 0.83102092 0.36729080 2 18 Zn
0.47759987 0.09516910 0.36529899 2 19 Zn
0.49087513 0.59003361 0.36276593 2 20 Zn
0.14539743 0.08933393 0.36791921 2 21 Zn
0.14456853 0.59016062 0.36282066 2 22 Zn
0.82796886 0.10022391 0.36342441 2 23 Zn
0.81757036 0.57490322 0.36786240 2 24 Zn
0.64923898 0.32915864 0.32386753 1 25 O
0.65066045 0.82984493 0.32279636 1 26 O
0.98605597 0.33029484 0.32357452 1 27 O
0.98380020 0.82990854 0.32283197 1 28 O
0.31771898 0.32990561 0.32236421 1 29 O
0.31861241 0.82724029 0.32437016 1 30 O
0.48505060 0.08110800 0.32383038 1 31 O
0.48280883 0.58003833 0.32200993 1 32 O
0.15082351 0.08114668 0.32352934 1 33 O
0.15276583 0.57997919 0.32200837 1 34 O
0.81711238 0.08167624 0.32188038 1 35 O
0.81762402 0.57868094 0.32341443 1 36 O
0.81794948 0.41335855 0.30948644 2 37 Zn
0.81754446 0.91194988 0.30914592 2 38 Zn
0.15056660 0.41242433 0.30876436 2 39 Zn
0.15169821 0.91342028 0.30976343 2 40 Zn
0.48459470 0.41258367 0.30875613 2 41 Zn
0.48385182 0.91324663 0.30953450 2 42 Zn
0.64929174 0.16274127 0.30834884 2 43 Zn
0.65328369 0.66303755 0.30888380 2 44 Zn
0.31763050 0.16097086 0.30888042 2 45 Zn
0.31766566 0.66421492 0.30749256 2 46 Zn
0.98626813 0.16280110 0.30874822 2 47 Zn
0.98202160 0.66279062 0.30901028 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31754247 0.50082935 0.40464403 4 133 Al
0.65475178 0.00550720 0.40812007 4 134 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 -9.6273 D
Electric field for dipole correction = 0.000000 0.000000 0.002661 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.3145 -118085.3313 -118085.4233 0.7523 -4.1458
Dipole moment in unit cell = 0.0000 0.0000 37.2382 D
Electric field for dipole correction = 0.000000 -0.000000 -0.010293 Ry/Bohr/e
siesta: 2 -118285.6893 -118074.0129 -118074.0130 5.3296 -0.1818
Dipole moment in unit cell = 0.0000 -0.0000 -8.8055 D
Electric field for dipole correction = 0.000000 0.000000 0.002434 Ry/Bohr/e
siesta: 3 -118086.8103 -118085.3254 -118085.4747 0.6901 -4.1546
Dipole moment in unit cell = 0.0000 -0.0000 -2.9106 D
Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e
siesta: 4 -118085.5900 -118084.9105 -118084.9105 0.5715 -4.4262
Dipole moment in unit cell = 0.0000 -0.0000 -3.5852 D
Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 5 -118085.3145 -118084.9876 -118085.0734 0.4507 -4.4610
Dipole moment in unit cell = 0.0000 -0.0000 -3.5849 D
Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 6 -118085.3190 -118084.9872 -118085.0634 0.4513 -4.4598
Dipole moment in unit cell = 0.0000 -0.0000 -3.9149 D
Electric field for dipole correction = 0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: 7 -118085.0794 -118085.0311 -118085.1070 0.3430 -4.5047
Dipole moment in unit cell = 0.0000 -0.0000 -4.4144 D
Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e
siesta: 8 -118085.0500 -118085.0827 -118085.1686 0.2815 -4.4906
Dipole moment in unit cell = 0.0000 -0.0000 -4.6162 D
Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 9 -118085.1032 -118085.1008 -118085.1546 0.2951 -4.4786
Dipole moment in unit cell = 0.0000 -0.0000 -4.4919 D
Electric field for dipole correction = 0.000000 0.000000 0.001242 Ry/Bohr/e
siesta: 10 -118085.1354 -118085.0850 -118085.1171 0.3211 -4.4849
Dipole moment in unit cell = 0.0000 -0.0000 -4.2844 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 11 -118085.1385 -118085.0589 -118085.0744 0.3459 -4.5015
Dipole moment in unit cell = 0.0000 -0.0000 -4.4261 D
Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e
siesta: 12 -118085.1692 -118085.0635 -118085.0772 0.3596 -4.4871
Dipole moment in unit cell = 0.0000 -0.0000 -4.4596 D
Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e
siesta: 13 -118085.2292 -118085.0336 -118085.0450 0.3811 -4.4876
Dipole moment in unit cell = 0.0000 -0.0000 -4.1189 D
Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e
siesta: 14 -118085.1814 -118084.9834 -118084.9962 0.3372 -4.5138
Dipole moment in unit cell = 0.0000 -0.0000 -4.0802 D
Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e
siesta: 15 -118085.2099 -118084.9646 -118084.9907 0.3407 -4.5243
Dipole moment in unit cell = 0.0000 -0.0000 -3.9161 D
Electric field for dipole correction = 0.000000 0.000000 0.001082 Ry/Bohr/e
siesta: 16 -118085.2159 -118084.9746 -118085.0067 0.3621 -4.5629
Dipole moment in unit cell = 0.0000 -0.0000 -3.8529 D
Electric field for dipole correction = 0.000000 0.000000 0.001065 Ry/Bohr/e
siesta: 17 -118085.2627 -118084.9835 -118085.0204 0.3720 -4.5811
Dipole moment in unit cell = 0.0000 -0.0000 -3.7341 D
Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 18 -118085.2550 -118084.9865 -118085.0234 0.3825 -4.6043
Dipole moment in unit cell = 0.0000 -0.0000 -4.0152 D
Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e
siesta: 19 -118085.0529 -118085.0359 -118085.0779 0.2984 -4.5267
Dipole moment in unit cell = 0.0000 -0.0000 -4.1771 D
Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 20 -118085.1137 -118085.0778 -118085.1021 0.3640 -4.5571
Dipole moment in unit cell = 0.0000 -0.0000 -3.8780 D
Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e
siesta: 21 -118084.9927 -118085.0643 -118085.0816 0.2302 -4.5803
Dipole moment in unit cell = 0.0000 -0.0000 -3.5043 D
Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e
siesta: 22 -118085.1136 -118085.0398 -118085.1175 0.3765 -4.6306
Dipole moment in unit cell = 0.0000 -0.0000 -3.4845 D
Electric field for dipole correction = 0.000000 0.000000 0.000963 Ry/Bohr/e
siesta: 23 -118085.0960 -118085.0130 -118085.0331 0.3643 -4.6308
Dipole moment in unit cell = 0.0000 -0.0000 -4.1639 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 24 -118085.0158 -118084.7501 -118084.7730 0.1227 -4.5591
Dipole moment in unit cell = 0.0000 -0.0000 -4.0116 D
Electric field for dipole correction = 0.000000 0.000000 0.001109 Ry/Bohr/e
siesta: 25 -118085.0741 -118084.7639 -118084.8094 0.2775 -4.5875
Dipole moment in unit cell = 0.0000 -0.0000 -3.8968 D
Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e
siesta: 26 -118085.1040 -118084.7713 -118084.7914 0.3114 -4.6074
Dipole moment in unit cell = 0.0000 -0.0000 -3.9179 D
Electric field for dipole correction = 0.000000 0.000000 0.001083 Ry/Bohr/e
siesta: 27 -118085.1065 -118084.7765 -118084.7923 0.3117 -4.6057
Dipole moment in unit cell = 0.0000 -0.0000 -3.8685 D
Electric field for dipole correction = 0.000000 0.000000 0.001069 Ry/Bohr/e
siesta: 28 -118085.1239 -118084.7474 -118084.7629 0.3284 -4.6113
Dipole moment in unit cell = 0.0000 -0.0000 -4.0905 D
Electric field for dipole correction = 0.000000 0.000000 0.001131 Ry/Bohr/e
siesta: 29 -118085.1274 -118084.6300 -118084.6445 0.3000 -4.5656
Dipole moment in unit cell = 0.0000 -0.0000 -4.0576 D
Electric field for dipole correction = 0.000000 0.000000 0.001122 Ry/Bohr/e
siesta: 30 -118085.1325 -118084.5948 -118084.6161 0.2920 -4.5591
Dipole moment in unit cell = 0.0000 -0.0000 -4.1179 D
Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e
siesta: 31 -118085.1323 -118084.5818 -118084.6101 0.2909 -4.5483
Dipole moment in unit cell = 0.0000 -0.0000 -4.1736 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 32 -118085.0479 -118084.6720 -118084.7027 0.2540 -4.5123
Dipole moment in unit cell = 0.0000 -0.0000 -4.0086 D
Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e
siesta: 33 -118085.0472 -118084.6974 -118084.7375 0.2740 -4.5506
Dipole moment in unit cell = 0.0000 -0.0000 -3.9874 D
Electric field for dipole correction = 0.000000 0.000000 0.001102 Ry/Bohr/e
siesta: 34 -118085.0370 -118084.6104 -118084.6414 0.2342 -4.5580
Dipole moment in unit cell = 0.0000 -0.0000 -4.5961 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 35 -118085.0305 -118084.3997 -118084.4278 0.3000 -4.4360
Dipole moment in unit cell = 0.0000 -0.0000 -4.0383 D
Electric field for dipole correction = 0.000000 0.000000 0.001116 Ry/Bohr/e
siesta: 36 -118085.0220 -118084.5270 -118084.6069 0.1018 -4.5487
Dipole moment in unit cell = 0.0000 -0.0000 -4.0629 D
Electric field for dipole correction = 0.000000 0.000000 0.001123 Ry/Bohr/e
siesta: 37 -118085.0159 -118084.5496 -118084.5932 0.0976 -4.5598
Dipole moment in unit cell = 0.0000 -0.0000 -4.2585 D
Electric field for dipole correction = 0.000000 0.000000 0.001177 Ry/Bohr/e
siesta: 38 -118084.9768 -118084.3815 -118084.4211 0.0946 -4.5360
Dipole moment in unit cell = 0.0000 -0.0000 -4.2712 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 39 -118084.9811 -118084.3515 -118084.4137 0.0808 -4.5298
Dipole moment in unit cell = 0.0000 -0.0000 -4.1746 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 40 -118085.0106 -118084.4399 -118084.4976 0.0940 -4.5482
Dipole moment in unit cell = 0.0000 -0.0000 -4.1965 D
Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e
siesta: 41 -118085.0085 -118084.4681 -118084.5075 0.1036 -4.5381
Dipole moment in unit cell = 0.0000 -0.0000 -4.3116 D
Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e
siesta: 42 -118084.9727 -118084.4601 -118084.4973 0.0928 -4.5108
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: 43 -118084.9720 -118084.5244 -118084.5858 0.0871 -4.5296
Dipole moment in unit cell = 0.0000 -0.0000 -4.3091 D
Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e
siesta: 44 -118084.9885 -118084.3564 -118084.4127 0.0654 -4.4943
Dipole moment in unit cell = 0.0000 -0.0000 -4.3422 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 45 -118084.9866 -118084.3538 -118084.4029 0.0627 -4.4863
Dipole moment in unit cell = 0.0000 -0.0000 -4.2480 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 46 -118084.9824 -118084.3744 -118084.4252 0.0585 -4.5092
Dipole moment in unit cell = 0.0000 -0.0000 -4.3069 D
Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e
siesta: 47 -118084.9885 -118084.3481 -118084.3975 0.0703 -4.5078
Dipole moment in unit cell = 0.0000 -0.0000 -4.2916 D
Electric field for dipole correction = 0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 48 -118084.9863 -118084.3627 -118084.4108 0.0736 -4.5150
Dipole moment in unit cell = 0.0000 -0.0000 -4.0514 D
Electric field for dipole correction = 0.000000 0.000000 0.001120 Ry/Bohr/e
siesta: 49 -118084.9777 -118084.5416 -118084.5898 0.0759 -4.5435
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: 50 -118084.9715 -118084.4479 -118084.5003 0.0639 -4.5110
Dipole moment in unit cell = 0.0000 -0.0000 -4.1905 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 51 -118084.9588 -118084.4275 -118084.4842 0.0607 -4.5204
Dipole moment in unit cell = 0.0000 -0.0000 -3.8131 D
Electric field for dipole correction = 0.000000 0.000000 0.001054 Ry/Bohr/e
siesta: 52 -118084.9448 -118084.4975 -118084.5565 0.0495 -4.5710
Dipole moment in unit cell = 0.0000 -0.0000 -3.8934 D
Electric field for dipole correction = 0.000000 0.000000 0.001076 Ry/Bohr/e
siesta: 53 -118084.9459 -118084.3498 -118084.4104 0.0540 -4.5784
Dipole moment in unit cell = 0.0000 -0.0000 -3.7089 D
Electric field for dipole correction = 0.000000 0.000000 0.001025 Ry/Bohr/e
siesta: 54 -118084.9377 -118084.3908 -118084.4483 0.0446 -4.5949
Dipole moment in unit cell = 0.0000 -0.0000 -3.6811 D
Electric field for dipole correction = 0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 55 -118084.9366 -118084.4001 -118084.4639 0.0407 -4.5977
Dipole moment in unit cell = 0.0000 -0.0000 -3.6810 D
Electric field for dipole correction = 0.000000 0.000000 0.001017 Ry/Bohr/e
siesta: 56 -118084.9366 -118084.4053 -118084.4697 0.0390 -4.5990
Dipole moment in unit cell = 0.0000 -0.0000 -3.7223 D
Electric field for dipole correction = 0.000000 0.000000 0.001029 Ry/Bohr/e
siesta: 57 -118084.9379 -118084.4051 -118084.4690 0.0404 -4.5930
Dipole moment in unit cell = 0.0000 -0.0000 -3.7622 D
Electric field for dipole correction = 0.000000 0.000000 0.001040 Ry/Bohr/e
siesta: 58 -118084.9407 -118084.3841 -118084.4471 0.0421 -4.5896
Dipole moment in unit cell = 0.0000 -0.0000 -3.8345 D
Electric field for dipole correction = 0.000000 0.000000 0.001060 Ry/Bohr/e
siesta: 59 -118084.9447 -118084.3732 -118084.4333 0.0467 -4.5827
Dipole moment in unit cell = 0.0000 -0.0000 -3.7349 D
Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 60 -118084.9390 -118084.3922 -118084.4499 0.0413 -4.5907
Dipole moment in unit cell = 0.0000 -0.0000 -3.7374 D
Electric field for dipole correction = 0.000000 0.000000 0.001033 Ry/Bohr/e
siesta: 61 -118084.9381 -118084.3846 -118084.4462 0.0347 -4.5904
Dipole moment in unit cell = 0.0000 -0.0000 -3.7310 D
Electric field for dipole correction = 0.000000 0.000000 0.001031 Ry/Bohr/e
siesta: 62 -118084.9375 -118084.3828 -118084.4449 0.0348 -4.5904
Dipole moment in unit cell = 0.0000 -0.0000 -3.7307 D
Electric field for dipole correction = 0.000000 0.000000 0.001031 Ry/Bohr/e
siesta: 63 -118084.9375 -118084.3823 -118084.4449 0.0349 -4.5905
Dipole moment in unit cell = 0.0000 -0.0000 -3.7325 D
Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 64 -118084.9376 -118084.3804 -118084.4431 0.0348 -4.5904
Dipole moment in unit cell = 0.0000 -0.0000 -3.7818 D
Electric field for dipole correction = 0.000000 0.000000 0.001045 Ry/Bohr/e
siesta: 65 -118084.9436 -118084.4376 -118084.5002 0.0489 -4.5880
Dipole moment in unit cell = 0.0000 -0.0000 -3.5811 D
Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 66 -118084.9338 -118084.4882 -118084.5461 0.0301 -4.6043
Dipole moment in unit cell = 0.0000 -0.0000 -3.5708 D
Electric field for dipole correction = 0.000000 0.000000 0.000987 Ry/Bohr/e
siesta: 67 -118084.9351 -118084.5144 -118084.5792 0.0335 -4.6062
Dipole moment in unit cell = 0.0000 -0.0000 -3.5686 D
Electric field for dipole correction = 0.000000 0.000000 0.000986 Ry/Bohr/e
siesta: 68 -118084.9349 -118084.5165 -118084.5802 0.0332 -4.6065
Dipole moment in unit cell = 0.0000 -0.0000 -3.6066 D
Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 69 -118084.9357 -118084.5326 -118084.5964 0.0323 -4.6041
Dipole moment in unit cell = 0.0000 -0.0000 -3.5742 D
Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 70 -118084.9344 -118084.5429 -118084.6060 0.0312 -4.6073
Dipole moment in unit cell = 0.0000 -0.0000 -3.6598 D
Electric field for dipole correction = 0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 71 -118084.9378 -118084.6068 -118084.6710 0.0252 -4.5952
Dipole moment in unit cell = 0.0000 -0.0000 -3.5913 D
Electric field for dipole correction = 0.000000 0.000000 0.000993 Ry/Bohr/e
siesta: 72 -118084.9355 -118084.6958 -118084.7573 0.0199 -4.6032
Dipole moment in unit cell = 0.0000 -0.0000 -3.5111 D
Electric field for dipole correction = 0.000000 0.000000 0.000970 Ry/Bohr/e
siesta: 73 -118084.9329 -118084.7252 -118084.7885 0.0209 -4.6109
Dipole moment in unit cell = 0.0000 -0.0000 -3.5343 D
Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e
siesta: 74 -118084.9336 -118084.7289 -118084.7951 0.0211 -4.6084
Dipole moment in unit cell = 0.0000 -0.0000 -3.5351 D
Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e
siesta: 75 -118084.9335 -118084.7283 -118084.7937 0.0194 -4.6079
Dipole moment in unit cell = 0.0000 -0.0000 -3.5643 D
Electric field for dipole correction = 0.000000 0.000000 0.000985 Ry/Bohr/e
siesta: 76 -118084.9344 -118084.7220 -118084.7872 0.0191 -4.6051
Dipole moment in unit cell = 0.0000 -0.0000 -3.5803 D
Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 77 -118084.9332 -118084.7213 -118084.7855 0.0131 -4.6043
Dipole moment in unit cell = 0.0000 -0.0000 -3.5012 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 78 -118084.9306 -118084.7655 -118084.8306 0.0147 -4.6115
Dipole moment in unit cell = 0.0000 -0.0000 -3.5858 D
Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 79 -118084.9335 -118084.7287 -118084.7972 0.0142 -4.6044
Dipole moment in unit cell = 0.0000 -0.0000 -3.5860 D
Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 80 -118084.9338 -118084.7146 -118084.7796 0.0152 -4.6041
Dipole moment in unit cell = 0.0000 -0.0000 -3.5778 D
Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e
siesta: 81 -118084.9335 -118084.7227 -118084.7873 0.0149 -4.6039
Dipole moment in unit cell = 0.0000 -0.0000 -3.5876 D
Electric field for dipole correction = 0.000000 0.000000 0.000992 Ry/Bohr/e
siesta: 82 -118084.9331 -118084.6854 -118084.7504 0.0180 -4.6052
Dipole moment in unit cell = 0.0000 -0.0000 -3.6004 D
Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e
siesta: 83 -118084.9335 -118084.6820 -118084.7471 0.0163 -4.6039
Dipole moment in unit cell = 0.0000 -0.0000 -3.5731 D
Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 84 -118084.9328 -118084.7314 -118084.7960 0.0169 -4.6055
Dipole moment in unit cell = 0.0000 -0.0000 -3.5771 D
Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e
siesta: 85 -118084.9330 -118084.7303 -118084.7956 0.0174 -4.6054
Dipole moment in unit cell = 0.0000 -0.0000 -3.5867 D
Electric field for dipole correction = 0.000000 0.000000 0.000991 Ry/Bohr/e
siesta: 86 -118084.9332 -118084.7293 -118084.7945 0.0165 -4.6039
Dipole moment in unit cell = 0.0000 -0.0000 -3.6004 D
Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e
siesta: 87 -118084.9337 -118084.7375 -118084.8023 0.0158 -4.6021
Dipole moment in unit cell = 0.0000 -0.0000 -3.5726 D
Electric field for dipole correction = 0.000000 0.000000 0.000987 Ry/Bohr/e
siesta: 88 -118084.9333 -118084.7759 -118084.8402 0.0156 -4.6041
Dipole moment in unit cell = 0.0000 -0.0000 -3.5651 D
Electric field for dipole correction = 0.000000 0.000000 0.000985 Ry/Bohr/e
siesta: 89 -118084.9334 -118084.7838 -118084.8484 0.0170 -4.6046
Dipole moment in unit cell = 0.0000 -0.0000 -3.5778 D
Electric field for dipole correction = 0.000000 0.000000 0.000989 Ry/Bohr/e
siesta: 90 -118084.9336 -118084.8117 -118084.8763 0.0147 -4.6031
Dipole moment in unit cell = 0.0000 -0.0000 -3.5238 D
Electric field for dipole correction = 0.000000 0.000000 0.000974 Ry/Bohr/e
siesta: 91 -118084.9319 -118084.8675 -118084.9319 0.0113 -4.6103
Dipole moment in unit cell = 0.0000 -0.0000 -3.5356 D
Electric field for dipole correction = 0.000000 0.000000 0.000977 Ry/Bohr/e
siesta: 92 -118084.9326 -118084.8640 -118084.9297 0.0120 -4.6090
Dipole moment in unit cell = 0.0000 -0.0000 -3.4801 D
Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e
siesta: 93 -118084.9323 -118084.8952 -118084.9602 0.0085 -4.6140
Dipole moment in unit cell = 0.0000 -0.0000 -3.4928 D
Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e
siesta: 94 -118084.9326 -118084.8863 -118084.9518 0.0086 -4.6126
Dipole moment in unit cell = 0.0000 -0.0000 -3.4900 D
Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e
siesta: 95 -118084.9320 -118084.8788 -118084.9440 0.0086 -4.6142
Dipole moment in unit cell = 0.0000 -0.0000 -3.5019 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 96 -118084.9325 -118084.8821 -118084.9478 0.0074 -4.6129
Dipole moment in unit cell = 0.0000 -0.0000 -3.4647 D
Electric field for dipole correction = 0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 97 -118084.9320 -118084.9174 -118084.9826 0.0054 -4.6160
Dipole moment in unit cell = 0.0000 -0.0000 -3.4715 D
Electric field for dipole correction = 0.000000 0.000000 0.000960 Ry/Bohr/e
siesta: 98 -118084.9321 -118084.9038 -118084.9699 0.0059 -4.6156
Dipole moment in unit cell = 0.0000 -0.0000 -3.4668 D
Electric field for dipole correction = 0.000000 0.000000 0.000958 Ry/Bohr/e
siesta: 99 -118084.9317 -118084.8971 -118084.9630 0.0071 -4.6166
Dipole moment in unit cell = 0.0000 -0.0000 -3.4789 D
Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e
siesta: 100 -118084.9318 -118084.8885 -118084.9547 0.0072 -4.6155
Dipole moment in unit cell = 0.0000 -0.0000 -3.4935 D
Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e
siesta: 101 -118084.9315 -118084.8961 -118084.9621 0.0059 -4.6129
Dipole moment in unit cell = 0.0000 -0.0000 -3.5130 D
Electric field for dipole correction = 0.000000 0.000000 0.000971 Ry/Bohr/e
siesta: 102 -118084.9321 -118084.8839 -118084.9500 0.0042 -4.6103
Dipole moment in unit cell = 0.0000 -0.0000 -3.5003 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 103 -118084.9318 -118084.8900 -118084.9554 0.0037 -4.6114
Dipole moment in unit cell = 0.0000 -0.0000 -3.5013 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 104 -118084.9317 -118084.8899 -118084.9558 0.0033 -4.6112
Dipole moment in unit cell = 0.0000 -0.0000 -3.5032 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 105 -118084.9318 -118084.8890 -118084.9549 0.0030 -4.6110
Dipole moment in unit cell = 0.0000 -0.0000 -3.5020 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 106 -118084.9318 -118084.8885 -118084.9542 0.0029 -4.6112
Dipole moment in unit cell = 0.0000 -0.0000 -3.5020 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 107 -118084.9317 -118084.8899 -118084.9557 0.0030 -4.6111
Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 108 -118084.9318 -118084.8907 -118084.9565 0.0030 -4.6111
Dipole moment in unit cell = 0.0000 -0.0000 -3.4995 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 109 -118084.9318 -118084.8912 -118084.9569 0.0030 -4.6113
Dipole moment in unit cell = 0.0000 -0.0000 -3.5001 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 110 -118084.9318 -118084.8922 -118084.9580 0.0029 -4.6112
Dipole moment in unit cell = 0.0000 -0.0000 -3.4992 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 111 -118084.9318 -118084.8933 -118084.9591 0.0029 -4.6113
Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 112 -118084.9318 -118084.8911 -118084.9569 0.0032 -4.6111
Dipole moment in unit cell = 0.0000 -0.0000 -3.4996 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 113 -118084.9318 -118084.8932 -118084.9590 0.0029 -4.6112
Dipole moment in unit cell = 0.0000 -0.0000 -3.4982 D
Electric field for dipole correction = 0.000000 0.000000 0.000967 Ry/Bohr/e
siesta: 114 -118084.9317 -118084.8984 -118084.9642 0.0032 -4.6114
Dipole moment in unit cell = 0.0000 -0.0000 -3.4895 D
Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e
siesta: 115 -118084.9315 -118084.9169 -118084.9828 0.0030 -4.6127
Dipole moment in unit cell = 0.0000 -0.0000 -3.4794 D
Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e
siesta: 116 -118084.9314 -118084.9252 -118084.9912 0.0022 -4.6140
Dipole moment in unit cell = 0.0000 -0.0000 -3.4803 D
Electric field for dipole correction = 0.000000 0.000000 0.000962 Ry/Bohr/e
siesta: 117 -118084.9315 -118084.9251 -118084.9913 0.0020 -4.6140
Dipole moment in unit cell = 0.0000 -0.0000 -3.4955 D
Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e
siesta: 118 -118084.9318 -118084.9224 -118084.9884 0.0013 -4.6125
Dipole moment in unit cell = 0.0000 -0.0000 -3.4964 D
Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e
siesta: 119 -118084.9318 -118084.9242 -118084.9899 0.0011 -4.6124
Dipole moment in unit cell = 0.0000 -0.0000 -3.4958 D
Electric field for dipole correction = 0.000000 0.000000 0.000966 Ry/Bohr/e
siesta: 120 -118084.9318 -118084.9243 -118084.9900 0.0010 -4.6125
Dipole moment in unit cell = 0.0000 -0.0000 -3.5014 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 121 -118084.9317 -118084.9236 -118084.9894 0.0008 -4.6122
Dipole moment in unit cell = 0.0000 -0.0000 -3.5018 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 122 -118084.9317 -118084.9245 -118084.9903 0.0007 -4.6121
Dipole moment in unit cell = 0.0000 -0.0000 -3.5011 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 123 -118084.9316 -118084.9280 -118084.9938 0.0007 -4.6119
Dipole moment in unit cell = 0.0000 -0.0000 -3.5016 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 124 -118084.9317 -118084.9291 -118084.9950 0.0006 -4.6119
Dipole moment in unit cell = 0.0000 -0.0000 -3.5015 D
Electric field for dipole correction = 0.000000 0.000000 0.000968 Ry/Bohr/e
siesta: 125 -118084.9316 -118084.9299 -118084.9958 0.0006 -4.6119
Dipole moment in unit cell = 0.0000 -0.0000 -3.5048 D
Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e
siesta: 126 -118084.9317 -118084.9273 -118084.9932 0.0005 -4.6114
Dipole moment in unit cell = 0.0000 -0.0000 -3.5046 D
Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e
siesta: E_KS(eV) = -118084.9274
siesta: Atomic forces (eV/Ang):
1 -0.113986 0.146899 1.275752
2 0.701800 0.371521 1.057607
3 0.674136 0.719649 0.932876
4 -0.534481 -0.182551 0.237267
5 0.092804 -0.541625 1.248450
6 0.377313 -1.091984 0.520484
7 0.109227 -0.377344 0.625483
8 -0.697011 0.709522 1.265724
9 0.302272 0.222474 1.386044
10 -0.044628 0.501975 0.229586
11 -0.915362 0.035272 0.518072
12 0.034357 -0.441805 1.196980
13 -1.028926 -0.706740 0.297612
14 0.066030 1.121154 0.216258
15 0.791284 0.350630 -0.098677
16 -0.784343 0.263948 0.243968
17 -0.123956 0.059270 -0.036913
18 0.820825 -0.122341 0.494591
19 0.105241 -0.749725 -0.375980
20 0.271958 -0.152115 0.026621
21 0.957928 -0.977894 -0.217684
22 -0.312368 -0.189433 -0.042506
23 -1.042186 -1.401319 -0.572044
24 0.081892 1.554894 -0.240119
25 -0.115789 -0.070962 0.610647
26 -0.064300 0.004094 -0.588409
27 0.001039 0.012248 0.350214
28 -0.031977 0.001808 0.086581
29 0.065903 0.004082 -0.175317
30 0.141140 -0.092458 0.221753
31 0.011225 -0.059858 -0.376044
32 -0.009066 0.040478 -0.183528
33 0.094406 -0.042851 -0.038738
34 0.071936 0.064707 -0.157803
35 -0.080560 -0.020708 0.056151
36 -0.079951 0.130025 -0.044336
37 0.066364 -0.224479 0.030115
38 0.096896 0.212808 -0.033659
39 -0.127838 -0.101434 0.006489
40 -0.016101 0.025746 0.000460
41 0.083905 -0.103617 -0.007553
42 -0.107486 -0.035541 -0.123083
43 0.130503 0.089691 -0.163559
44 0.025542 -0.195076 -0.157357
45 -0.175811 0.113933 -0.150206
46 -0.010990 0.004763 -0.069241
47 0.011728 0.166331 -0.037915
48 0.011974 -0.008830 -0.044444
49 -0.043126 -0.052647 0.345056
50 -0.041933 -0.000330 0.204831
51 0.040541 0.020493 0.098926
52 0.076863 -0.041177 0.435856
53 0.003920 -0.000618 0.152224
54 -0.035006 0.002940 0.457384
55 -0.058307 0.022236 0.471403
56 -0.038501 -0.005490 0.542018
57 0.000624 0.016457 0.363575
58 0.020925 -0.034499 0.460024
59 0.048845 -0.005367 0.556712
60 0.015607 0.020502 0.195730
61 0.040189 0.021548 0.033540
62 0.006749 0.032980 0.036851
63 -0.028595 0.040347 -0.042588
64 0.089421 0.041533 -0.043588
65 -0.002540 0.020827 0.040044
66 -0.089623 0.025118 -0.022616
67 -0.026344 -0.083553 -0.140325
68 -0.043220 0.044774 -0.175691
69 -0.028214 -0.071315 -0.102972
70 0.012004 -0.044591 -0.072865
71 0.057217 -0.027021 -0.160240
72 0.034426 -0.047686 -0.118724
73 -0.007680 0.007639 -0.015992
74 -0.004571 0.000942 -0.023199
75 0.006048 0.002332 -0.005514
76 -0.008742 0.002876 0.015150
77 0.006370 0.003631 -0.026371
78 0.018370 0.003678 -0.004290
79 0.005823 0.009506 0.041667
80 0.008335 -0.011752 0.044855
81 0.004134 0.007755 0.021125
82 0.002071 0.002610 0.018929
83 -0.007365 0.000881 0.041654
84 -0.008510 0.000424 0.037154
85 0.002133 0.032137 0.086914
86 -0.005662 0.038411 0.087178
87 -0.007201 0.033704 0.088593
88 -0.007680 0.035202 0.066045
89 0.002836 0.028445 0.080773
90 0.010122 0.036353 0.088995
91 -0.005007 -0.015984 -0.112964
92 -0.008951 -0.013849 -0.115324
93 0.005731 -0.010476 -0.112572
94 0.004592 -0.019599 -0.116006
95 -0.001424 -0.019717 -0.126346
96 0.003472 -0.012148 -0.120123
97 0.001454 0.023524 0.159884
98 0.002013 0.021482 0.161547
99 -0.000442 0.023394 0.158450
100 0.001546 0.021328 0.158093
101 -0.000763 0.022855 0.160015
102 -0.001953 0.021102 0.160572
103 0.000948 -0.019057 0.018518
104 0.001123 -0.018662 0.017525
105 -0.001420 -0.017578 0.020015
106 -0.001750 -0.018148 0.017627
107 0.000822 -0.016837 0.019191
108 0.001508 -0.018027 0.019752
109 0.000224 -0.169811 -0.170333
110 0.000654 -0.167613 -0.172223
111 -0.000815 -0.169063 -0.169698
112 -0.001491 -0.167348 -0.171070
113 -0.000221 -0.168626 -0.170920
114 -0.000029 -0.168353 -0.170131
115 -0.000791 0.068658 -0.203529
116 -0.001417 0.069294 -0.202779
117 0.000816 0.068319 -0.203390
118 0.000348 0.067786 -0.204568
119 -0.000313 0.065987 -0.205324
120 -0.000591 0.069257 -0.204182
121 -0.000228 0.067140 -0.341606
122 -0.000309 0.066597 -0.339110
123 -0.000147 0.067871 -0.336393
124 0.000050 0.067546 -0.336043
125 0.000265 0.066430 -0.349696
126 0.000502 0.065299 -0.350702
127 -0.000031 -0.029947 -0.205211
128 0.000002 -0.030404 -0.207670
129 0.000032 -0.030881 -0.210164
130 -0.000081 -0.030930 -0.209837
131 0.000010 -0.028894 -0.196890
132 -0.000008 -0.028820 -0.196066
133 -0.056008 -0.025212 -4.065265
134 0.087265 -0.116866 -3.798546
----------------------------------------
Tot -0.167543 -1.421516 0.335407
----------------------------------------
Max 4.065265
Res 0.411334 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.065265 constrained
Stress-tensor-Voigt (kbar): -19.02 -18.32 -7.37 0.18 -0.37 -0.17
(Free)E + p*V (eV/cell) -118035.6825
Target enthalpy (eV/cell) -118084.9932
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.713 1.835 -0.025 1.748 1.648 1.743 -0.095 -0.075 -0.095
0.006 0.004 0.004 0.006 0.007
2 6.678 1.853 -0.024 1.716 1.659 1.696 -0.086 -0.080 -0.082
0.005 0.004 0.003 0.005 0.006
3 6.813 1.847 -0.035 1.689 1.905 1.677 -0.083 -0.144 -0.076
0.007 0.007 0.005 0.007 0.007
4 6.768 1.848 -0.030 1.669 1.878 1.672 -0.079 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
5 6.710 1.847 -0.028 1.714 1.676 1.733 -0.091 -0.079 -0.089
0.007 0.006 0.004 0.004 0.006
6 6.787 1.848 -0.032 1.678 1.881 1.681 -0.076 -0.140 -0.083
0.007 0.007 0.005 0.006 0.007
7 6.811 1.843 -0.034 1.690 1.935 1.653 -0.080 -0.149 -0.077
0.007 0.007 0.004 0.007 0.006
8 6.674 1.853 -0.023 1.724 1.638 1.702 -0.086 -0.075 -0.083
0.005 0.004 0.003 0.005 0.007
9 6.709 1.837 -0.024 1.747 1.637 1.744 -0.093 -0.072 -0.095
0.006 0.004 0.004 0.006 0.007
10 6.776 1.845 -0.030 1.671 1.908 1.654 -0.083 -0.145 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.790 1.853 -0.035 1.684 1.878 1.675 -0.078 -0.140 -0.080
0.007 0.006 0.005 0.007 0.007
12 6.717 1.835 -0.025 1.731 1.656 1.758 -0.095 -0.076 -0.094
0.007 0.007 0.004 0.004 0.006
25 6.795 1.856 -0.039 1.766 1.723 1.761 -0.103 -0.101 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.829 1.859 -0.046 1.775 1.754 1.769 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.797 1.856 -0.039 1.759 1.748 1.745 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.042 1.762 1.756 1.751 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.781 1.741 1.770 -0.108 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.857 -0.040 1.761 1.727 1.765 -0.101 -0.102 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.812 1.858 -0.043 1.768 1.743 1.763 -0.105 -0.104 -0.102
0.007 0.008 0.006 0.008 0.006
32 6.822 1.859 -0.045 1.774 1.740 1.775 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.796 1.859 -0.040 1.747 1.765 1.736 -0.099 -0.109 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.822 1.859 -0.045 1.775 1.738 1.774 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
35 6.816 1.859 -0.044 1.770 1.749 1.760 -0.105 -0.105 -0.102
0.007 0.008 0.005 0.008 0.007
36 6.799 1.859 -0.041 1.745 1.770 1.737 -0.098 -0.110 -0.097
0.006 0.008 0.006 0.007 0.006
49 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
50 6.825 1.854 -0.042 1.771 1.756 1.767 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.772 1.758 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.769 1.752 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
55 6.821 1.855 -0.042 1.764 1.757 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.041 1.760 1.762 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.761 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.816 1.855 -0.041 1.761 1.760 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.816 1.855 -0.041 1.760 1.761 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.770 1.756 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 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 1.768 -0.108 -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 1.768 -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 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.748 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 1.786 -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 1.788 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 1.759 -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 1.760 -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 11.212 0.425 0.194 1.972 1.983 1.974 1.980 1.974 0.006
0.005 0.009 0.007 0.007 0.212 0.237 0.226
14 11.147 0.280 0.284 1.974 1.971 1.958 1.980 1.966 0.007
0.008 0.008 0.006 0.007 0.240 0.235 0.224
15 11.185 0.372 0.221 1.971 1.980 1.973 1.982 1.968 0.007
0.006 0.008 0.005 0.007 0.230 0.238 0.217
16 11.171 0.360 0.226 1.965 1.977 1.965 1.979 1.966 0.008
0.007 0.009 0.006 0.008 0.235 0.236 0.223
17 11.154 0.287 0.287 1.979 1.972 1.962 1.980 1.969 0.006
0.007 0.008 0.005 0.005 0.236 0.232 0.219
18 11.199 0.413 0.198 1.967 1.982 1.971 1.981 1.974 0.007
0.006 0.009 0.007 0.008 0.208 0.235 0.234
19 11.156 0.289 0.283 1.970 1.978 1.964 1.974 1.971 0.006
0.005 0.008 0.007 0.007 0.229 0.235 0.230
20 11.157 0.297 0.281 1.971 1.978 1.963 1.974 1.976 0.005
0.006 0.007 0.007 0.006 0.222 0.232 0.231
21 11.161 0.340 0.235 1.963 1.981 1.969 1.979 1.962 0.008
0.006 0.008 0.006 0.008 0.231 0.233 0.230
22 11.151 0.294 0.283 1.972 1.978 1.962 1.973 1.975 0.005
0.006 0.008 0.007 0.006 0.223 0.231 0.229
23 11.152 0.283 0.287 1.971 1.978 1.965 1.971 1.971 0.006
0.006 0.008 0.007 0.007 0.228 0.233 0.230
24 11.167 0.346 0.232 1.963 1.978 1.969 1.983 1.964 0.008
0.006 0.008 0.005 0.008 0.230 0.233 0.231
37 11.194 0.377 0.214 1.976 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.231
38 11.166 0.339 0.232 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.231
39 11.170 0.336 0.234 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.233
40 11.192 0.379 0.213 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.229
41 11.172 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.231
42 11.184 0.364 0.220 1.976 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.230
43 11.187 0.364 0.221 1.976 1.979 1.974 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.233
44 11.187 0.363 0.224 1.975 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.232
45 11.191 0.367 0.222 1.976 1.979 1.975 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.235
46 11.178 0.347 0.230 1.976 1.979 1.972 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.231
47 11.190 0.366 0.222 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.234
48 11.188 0.367 0.220 1.975 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.231
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
62 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
63 11.171 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.233
64 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
65 11.172 0.330 0.238 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
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 0.232
67 11.171 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 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 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 0.229
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
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 0.233 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 0.232
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 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 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 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.283 0.967 0.014 0.238 0.279 0.242 0.070 0.048 0.070
0.085 0.057 0.070 0.056 0.085
134 2.480 1.312 0.005 0.225 0.310 0.228 0.043 0.040 0.037
0.062 0.050 0.056 0.051 0.060
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 274 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.45845630 0.43066320 0.38188214 1 1 O
0.49709751 0.92395519 0.38025234 1 2 O
0.98406267 0.16858419 0.37709282 1 3 O
0.98502725 0.66855740 0.37582607 1 4 O
0.65085692 0.15037250 0.38203741 1 5 O
0.65020768 0.66885845 0.37602477 1 6 O
0.81749001 0.41502435 0.37726076 1 7 O
0.80404722 0.92828717 0.37864388 1 8 O
0.17731934 0.43168408 0.38187242 1 9 O
0.15182607 0.91707761 0.37625885 1 10 O
0.31878471 0.16895388 0.37809174 1 11 O
0.31815848 0.64418405 0.38311162 1 12 O
0.65800102 0.33906972 0.36763304 2 13 Zn
0.65166605 0.82108321 0.36265417 2 14 Zn
0.97724350 0.33047536 0.36814093 2 15 Zn
0.99194471 0.83233353 0.36561387 2 16 Zn
0.31734106 0.32244353 0.36280266 2 17 Zn
0.30980872 0.83122462 0.36712485 2 18 Zn
0.47517736 0.09794144 0.36447664 2 19 Zn
0.49250513 0.59073003 0.36244867 2 20 Zn
0.14375681 0.09024227 0.36794282 2 21 Zn
0.14293382 0.59089960 0.36251735 2 22 Zn
0.83135797 0.10457182 0.36330641 2 23 Zn
0.81753666 0.57334006 0.36787489 2 24 Zn
0.64888022 0.32900100 0.32398992 1 25 O
0.65067094 0.82999028 0.32284250 1 26 O
0.98637359 0.33048759 0.32359646 1 27 O
0.98348209 0.83003648 0.32287216 1 28 O
0.31773144 0.33012520 0.32246884 1 29 O
0.31889263 0.82709916 0.32452638 1 30 O
0.48500759 0.08100488 0.32387471 1 31 O
0.48258883 0.57992241 0.32211070 1 32 O
0.15096861 0.08110019 0.32347483 1 33 O
0.15301586 0.57986080 0.32209985 1 34 O
0.81695220 0.08152040 0.32193032 1 35 O
0.81765849 0.57872381 0.32334865 1 36 O
0.81802375 0.41369247 0.30949257 2 37 Zn
0.81749109 0.91176138 0.30904960 2 38 Zn
0.15057295 0.41243356 0.30866497 2 39 Zn
0.15154501 0.91353456 0.30975452 2 40 Zn
0.48451573 0.41265037 0.30864880 2 41 Zn
0.48404702 0.91328178 0.30944235 2 42 Zn
0.64917619 0.16259470 0.30827951 2 43 Zn
0.65353851 0.66313994 0.30887521 2 44 Zn
0.31760640 0.16079303 0.30885519 2 45 Zn
0.31765588 0.66421014 0.30739114 2 46 Zn
0.98640772 0.16269909 0.30877730 2 47 Zn
0.98176104 0.66281998 0.30899465 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31750285 0.50079712 0.40257326 4 133 Al
0.65541821 0.00669534 0.40707647 4 134 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 -9.0753 D
Electric field for dipole correction = 0.000000 0.000000 0.002508 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.2923 -118086.1097 -118086.1755 0.6269 -4.0899
Dipole moment in unit cell = 0.0000 0.0000 31.1640 D
Electric field for dipole correction = 0.000000 -0.000000 -0.008614 Ry/Bohr/e
siesta: 2 -118213.1172 -118077.9458 -118077.9459 3.3796 -0.7615
Dipole moment in unit cell = 0.0000 -0.0000 -8.1131 D
Electric field for dipole correction = 0.000000 0.000000 0.002242 Ry/Bohr/e
siesta: 3 -118086.8242 -118086.0958 -118086.2696 0.5612 -4.0998
Dipole moment in unit cell = 0.0000 -0.0000 -2.7035 D
Electric field for dipole correction = 0.000000 0.000000 0.000747 Ry/Bohr/e
siesta: 4 -118085.8703 -118085.7155 -118085.7156 0.5369 -4.4399
Dipole moment in unit cell = 0.0000 -0.0000 -2.8915 D
Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e
siesta: 5 -118085.7586 -118085.7338 -118085.8028 0.5181 -4.4555
Dipole moment in unit cell = 0.0000 -0.0000 -3.1532 D
Electric field for dipole correction = 0.000000 0.000000 0.000872 Ry/Bohr/e
siesta: 6 -118085.5891 -118085.7578 -118085.8322 0.4093 -4.4761
Dipole moment in unit cell = 0.0000 -0.0000 -3.6505 D
Electric field for dipole correction = 0.000000 0.000000 0.001009 Ry/Bohr/e
siesta: 7 -118085.5180 -118085.8082 -118085.8939 0.2197 -4.4623
Dipole moment in unit cell = 0.0000 -0.0000 -3.7323 D
Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 8 -118085.5225 -118085.8162 -118085.8780 0.2235 -4.4588
Dipole moment in unit cell = 0.0000 -0.0000 -3.9334 D
Electric field for dipole correction = 0.000000 0.000000 0.001087 Ry/Bohr/e
siesta: 9 -118085.5626 -118085.8235 -118085.8773 0.2175 -4.4559
Dipole moment in unit cell = 0.0000 -0.0000 -3.0124 D
Electric field for dipole correction = 0.000000 0.000000 0.000833 Ry/Bohr/e
siesta: 10 -118085.5854 -118085.6429 -118085.6592 0.2571 -4.5104
Dipole moment in unit cell = 0.0000 -0.0000 -3.0756 D
Electric field for dipole correction = 0.000000 0.000000 0.000850 Ry/Bohr/e
siesta: 11 -118085.5937 -118085.6400 -118085.6456 0.2626 -4.5039
Dipole moment in unit cell = 0.0000 -0.0000 -3.1092 D
Electric field for dipole correction = 0.000000 0.000000 0.000859 Ry/Bohr/e
siesta: 12 -118085.6469 -118085.5429 -118085.5475 0.2580 -4.4821
Dipole moment in unit cell = 0.0000 -0.0000 -3.2165 D
Electric field for dipole correction = 0.000000 0.000000 0.000889 Ry/Bohr/e
siesta: 13 -118085.6600 -118085.5477 -118085.5510 0.2642 -4.4717
Dipole moment in unit cell = 0.0000 -0.0000 -2.9617 D
Electric field for dipole correction = 0.000000 0.000000 0.000819 Ry/Bohr/e
siesta: 14 -118085.7297 -118085.4299 -118085.4325 0.2565 -4.5027
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: 15 -118085.7987 -118085.4159 -118085.4232 0.2779 -4.4951
Dipole moment in unit cell = 0.0000 -0.0000 -3.0673 D
Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 16 -118085.8358 -118085.3763 -118085.3807 0.2739 -4.5004
Dipole moment in unit cell = 0.0000 -0.0000 -2.9277 D
Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 17 -118085.7773 -118085.3293 -118085.3343 0.2446 -4.5054
Dipole moment in unit cell = 0.0000 -0.0000 -3.3371 D
Electric field for dipole correction = 0.000000 0.000000 0.000922 Ry/Bohr/e
siesta: 18 -118085.6225 -118085.3078 -118085.3154 0.1861 -4.4251
Dipole moment in unit cell = 0.0000 -0.0000 -3.6439 D
Electric field for dipole correction = 0.000000 0.000000 0.001007 Ry/Bohr/e
siesta: 19 -118085.4877 -118085.5149 -118085.5278 0.2695 -4.3558
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: 20 -118085.4918 -118085.4655 -118085.5241 0.1339 -4.3848
Dipole moment in unit cell = 0.0000 -0.0000 -3.3487 D
Electric field for dipole correction = 0.000000 0.000000 0.000926 Ry/Bohr/e
siesta: 21 -118085.4730 -118085.5036 -118085.5475 0.3488 -4.4061
Dipole moment in unit cell = 0.0000 -0.0000 -3.3845 D
Electric field for dipole correction = 0.000000 0.000000 0.000935 Ry/Bohr/e
siesta: 22 -118085.4789 -118085.5090 -118085.5764 0.4365 -4.3969
Dipole moment in unit cell = 0.0000 -0.0000 -3.1597 D
Electric field for dipole correction = 0.000000 0.000000 0.000873 Ry/Bohr/e
siesta: 23 -118085.5242 -118085.5164 -118085.5880 0.1851 -4.4839
Dipole moment in unit cell = 0.0000 -0.0000 -2.8377 D
Electric field for dipole correction = 0.000000 0.000000 0.000784 Ry/Bohr/e
siesta: 24 -118085.4701 -118085.5256 -118085.5378 0.0988 -4.5405
Dipole moment in unit cell = 0.0000 -0.0000 -2.8095 D
Electric field for dipole correction = 0.000000 0.000000 0.000777 Ry/Bohr/e
siesta: 25 -118085.5188 -118085.4830 -118085.5121 0.1754 -4.5435
Dipole moment in unit cell = 0.0000 -0.0000 -2.7819 D
Electric field for dipole correction = 0.000000 0.000000 0.000769 Ry/Bohr/e
siesta: 26 -118085.5119 -118085.4865 -118085.5002 0.1678 -4.5435
Dipole moment in unit cell = 0.0000 -0.0000 -2.7966 D
Electric field for dipole correction = 0.000000 0.000000 0.000773 Ry/Bohr/e
siesta: 27 -118085.4985 -118085.4887 -118085.5042 0.1437 -4.5511
Dipole moment in unit cell = 0.0000 -0.0000 -2.7858 D
Electric field for dipole correction = 0.000000 0.000000 0.000770 Ry/Bohr/e
siesta: 28 -118085.5040 -118085.4868 -118085.5066 0.1498 -4.5489
Dipole moment in unit cell = 0.0000 -0.0000 -2.7175 D
Electric field for dipole correction = 0.000000 0.000000 0.000751 Ry/Bohr/e
siesta: 29 -118085.4673 -118085.5158 -118085.5340 0.0666 -4.5490
Dipole moment in unit cell = 0.0000 -0.0000 -2.8292 D
Electric field for dipole correction = 0.000000 0.000000 0.000782 Ry/Bohr/e
siesta: 30 -118085.5171 -118085.4573 -118085.4972 0.1621 -4.5473
Dipole moment in unit cell = 0.0000 -0.0000 -3.1663 D
Electric field for dipole correction = 0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 31 -118085.5033 -118085.3907 -118085.4064 0.1153 -4.4982
Dipole moment in unit cell = 0.0000 -0.0000 -3.1331 D
Electric field for dipole correction = 0.000000 0.000000 0.000866 Ry/Bohr/e
siesta: 32 -118085.5010 -118085.4029 -118085.4260 0.1075 -4.5098
Dipole moment in unit cell = 0.0000 -0.0000 -3.1154 D
Electric field for dipole correction = 0.000000 0.000000 0.000861 Ry/Bohr/e
siesta: 33 -118085.4764 -118085.4039 -118085.4297 0.0734 -4.4993
Dipole moment in unit cell = 0.0000 -0.0000 -2.9606 D
Electric field for dipole correction = 0.000000 0.000000 0.000818 Ry/Bohr/e
siesta: 34 -118085.4696 -118085.4390 -118085.4777 0.0822 -4.5162
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: 35 -118085.4582 -118085.4619 -118085.5071 0.2497 -4.4952
Dipole moment in unit cell = 0.0000 -0.0000 -3.2075 D
Electric field for dipole correction = 0.000000 0.000000 0.000887 Ry/Bohr/e
siesta: 36 -118085.4737 -118085.4850 -118085.5473 0.0840 -4.4965
Dipole moment in unit cell = 0.0000 -0.0000 -3.1533 D
Electric field for dipole correction = 0.000000 0.000000 0.000872 Ry/Bohr/e
siesta: 37 -118085.4740 -118085.5128 -118085.5440 0.1009 -4.5057
Dipole moment in unit cell = 0.0000 -0.0000 -2.9613 D
Electric field for dipole correction = 0.000000 0.000000 0.000819 Ry/Bohr/e
siesta: 38 -118085.4739 -118085.5210 -118085.5492 0.1120 -4.5245
Dipole moment in unit cell = 0.0000 -0.0000 -2.9799 D
Electric field for dipole correction = 0.000000 0.000000 0.000824 Ry/Bohr/e
siesta: 39 -118085.4664 -118085.4588 -118085.4831 0.0745 -4.5171
Dipole moment in unit cell = 0.0000 -0.0000 -2.9366 D
Electric field for dipole correction = 0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 40 -118085.4700 -118085.4295 -118085.4590 0.0808 -4.5275
Dipole moment in unit cell = 0.0000 -0.0000 -2.9460 D
Electric field for dipole correction = 0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 41 -118085.4590 -118085.4384 -118085.4660 0.0522 -4.5248
Dipole moment in unit cell = 0.0000 -0.0000 -2.9008 D
Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: 42 -118085.4655 -118085.4352 -118085.4688 0.0720 -4.5418
Dipole moment in unit cell = 0.0000 -0.0000 -2.8944 D
Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e
siesta: 43 -118085.4547 -118085.4558 -118085.4867 0.0462 -4.5379
Dipole moment in unit cell = 0.0000 -0.0000 -2.8619 D
Electric field for dipole correction = 0.000000 0.000000 0.000791 Ry/Bohr/e
siesta: 44 -118085.4520 -118085.4542 -118085.4907 0.0361 -4.5423
Dipole moment in unit cell = 0.0000 -0.0000 -2.8107 D
Electric field for dipole correction = 0.000000 0.000000 0.000777 Ry/Bohr/e
siesta: 45 -118085.4560 -118085.4572 -118085.4960 0.0479 -4.5510
Dipole moment in unit cell = 0.0000 -0.0000 -2.8826 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 46 -118085.4510 -118085.4430 -118085.4802 0.0342 -4.5425
Dipole moment in unit cell = 0.0000 -0.0000 -2.8820 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 47 -118085.4499 -118085.4410 -118085.4804 0.0354 -4.5429
Dipole moment in unit cell = 0.0000 -0.0000 -2.8816 D
Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 48 -118085.4503 -118085.4454 -118085.4858 0.0361 -4.5431
Dipole moment in unit cell = 0.0000 -0.0000 -2.9278 D
Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 49 -118085.4458 -118085.4690 -118085.5091 0.0326 -4.5359
Dipole moment in unit cell = 0.0000 -0.0000 -2.9504 D
Electric field for dipole correction = 0.000000 0.000000 0.000816 Ry/Bohr/e
siesta: 50 -118085.4508 -118085.4733 -118085.5156 0.0416 -4.5315
Dipole moment in unit cell = 0.0000 -0.0000 -2.9651 D
Electric field for dipole correction = 0.000000 0.000000 0.000820 Ry/Bohr/e
siesta: 51 -118085.4541 -118085.4624 -118085.4996 0.0502 -4.5332
Dipole moment in unit cell = 0.0000 -0.0000 -2.9494 D
Electric field for dipole correction = 0.000000 0.000000 0.000815 Ry/Bohr/e
siesta: 52 -118085.4625 -118085.4552 -118085.4906 0.0600 -4.5363
Dipole moment in unit cell = 0.0000 -0.0000 -2.9699 D
Electric field for dipole correction = 0.000000 0.000000 0.000821 Ry/Bohr/e
siesta: 53 -118085.4620 -118085.4632 -118085.4939 0.0581 -4.5362
Dipole moment in unit cell = 0.0000 -0.0000 -2.9042 D
Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e
siesta: 54 -118085.4648 -118085.4123 -118085.4435 0.0698 -4.5282
Dipole moment in unit cell = 0.0000 -0.0000 -2.9293 D
Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 55 -118085.4612 -118085.4165 -118085.4452 0.0648 -4.5216
Dipole moment in unit cell = 0.0000 -0.0000 -2.9403 D
Electric field for dipole correction = 0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 56 -118085.4511 -118085.4387 -118085.4689 0.0484 -4.5199
Dipole moment in unit cell = 0.0000 -0.0000 -2.8596 D
Electric field for dipole correction = 0.000000 0.000000 0.000790 Ry/Bohr/e
siesta: 57 -118085.4483 -118085.4307 -118085.4667 0.0500 -4.5286
Dipole moment in unit cell = 0.0000 -0.0000 -2.8394 D
Electric field for dipole correction = 0.000000 0.000000 0.000785 Ry/Bohr/e
siesta: 58 -118085.4614 -118085.4186 -118085.4573 0.0658 -4.5336
Dipole moment in unit cell = 0.0000 -0.0000 -2.8495 D
Electric field for dipole correction = 0.000000 0.000000 0.000788 Ry/Bohr/e
siesta: 59 -118085.4522 -118085.3849 -118085.4156 0.0533 -4.5343
Dipole moment in unit cell = 0.0000 -0.0000 -2.9106 D
Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e
siesta: 60 -118085.4428 -118085.3870 -118085.4227 0.0287 -4.5226
Dipole moment in unit cell = 0.0000 -0.0000 -2.9278 D
Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 61 -118085.4514 -118085.3895 -118085.4324 0.0475 -4.5224
Dipole moment in unit cell = 0.0000 -0.0000 -2.9066 D
Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e
siesta: 62 -118085.4573 -118085.3853 -118085.4212 0.0594 -4.5284
Dipole moment in unit cell = 0.0000 -0.0000 -2.8959 D
Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e
siesta: 63 -118085.4562 -118085.3885 -118085.4205 0.0571 -4.5286
Dipole moment in unit cell = 0.0000 -0.0000 -2.9070 D
Electric field for dipole correction = 0.000000 0.000000 0.000803 Ry/Bohr/e
siesta: 64 -118085.4563 -118085.3787 -118085.4114 0.0594 -4.5256
Dipole moment in unit cell = 0.0000 -0.0000 -2.8933 D
Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e
siesta: 65 -118085.4575 -118085.3844 -118085.4173 0.0581 -4.5283
Dipole moment in unit cell = 0.0000 -0.0000 -2.9224 D
Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e
siesta: 66 -118085.4570 -118085.3854 -118085.4174 0.0602 -4.5229
Dipole moment in unit cell = 0.0000 -0.0000 -2.9178 D
Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e
siesta: 67 -118085.4588 -118085.3693 -118085.4015 0.0614 -4.5280
Dipole moment in unit cell = 0.0000 -0.0000 -2.8823 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 68 -118085.4547 -118085.3750 -118085.4069 0.0522 -4.5335
Dipole moment in unit cell = 0.0000 -0.0000 -2.9371 D
Electric field for dipole correction = 0.000000 0.000000 0.000812 Ry/Bohr/e
siesta: 69 -118085.4515 -118085.3528 -118085.3873 0.0523 -4.5258
Dipole moment in unit cell = 0.0000 -0.0000 -2.8881 D
Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e
siesta: 70 -118085.4511 -118085.3819 -118085.4188 0.0519 -4.5289
Dipole moment in unit cell = 0.0000 -0.0000 -2.8973 D
Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 71 -118085.4443 -118085.3916 -118085.4290 0.0291 -4.5254
Dipole moment in unit cell = 0.0000 -0.0000 -2.9017 D
Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: 72 -118085.4477 -118085.3775 -118085.4199 0.0336 -4.5266
Dipole moment in unit cell = 0.0000 -0.0000 -2.8699 D
Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 73 -118085.4530 -118085.3935 -118085.4331 0.0488 -4.5312
Dipole moment in unit cell = 0.0000 -0.0000 -2.8685 D
Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 74 -118085.4498 -118085.3423 -118085.3781 0.0490 -4.5323
Dipole moment in unit cell = 0.0000 -0.0000 -2.8805 D
Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 75 -118085.4517 -118085.3517 -118085.3896 0.0454 -4.5318
Dipole moment in unit cell = 0.0000 -0.0000 -2.9142 D
Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e
siesta: 76 -118085.4458 -118085.3544 -118085.3905 0.0358 -4.5277
Dipole moment in unit cell = 0.0000 -0.0000 -2.8818 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 77 -118085.4456 -118085.3566 -118085.3970 0.0354 -4.5289
Dipole moment in unit cell = 0.0000 -0.0000 -2.8921 D
Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e
siesta: 78 -118085.4433 -118085.3473 -118085.3877 0.0238 -4.5292
Dipole moment in unit cell = 0.0000 -0.0000 -2.8687 D
Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 79 -118085.4442 -118085.3387 -118085.3813 0.0299 -4.5349
Dipole moment in unit cell = 0.0000 -0.0000 -2.8574 D
Electric field for dipole correction = 0.000000 0.000000 0.000790 Ry/Bohr/e
siesta: 80 -118085.4467 -118085.3607 -118085.4028 0.0445 -4.5334
Dipole moment in unit cell = 0.0000 -0.0000 -2.8647 D
Electric field for dipole correction = 0.000000 0.000000 0.000792 Ry/Bohr/e
siesta: 81 -118085.4440 -118085.3396 -118085.3802 0.0301 -4.5334
Dipole moment in unit cell = 0.0000 -0.0000 -2.8994 D
Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 82 -118085.4467 -118085.3364 -118085.3786 0.0473 -4.5288
Dipole moment in unit cell = 0.0000 -0.0000 -2.9092 D
Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e
siesta: 83 -118085.4440 -118085.3212 -118085.3617 0.0283 -4.5279
Dipole moment in unit cell = 0.0000 -0.0000 -2.8990 D
Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 84 -118085.4436 -118085.3172 -118085.3594 0.0265 -4.5299
Dipole moment in unit cell = 0.0000 -0.0000 -2.8966 D
Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 85 -118085.4434 -118085.3268 -118085.3690 0.0218 -4.5299
Dipole moment in unit cell = 0.0000 -0.0000 -2.8964 D
Electric field for dipole correction = 0.000000 0.000000 0.000801 Ry/Bohr/e
siesta: 86 -118085.4451 -118085.3228 -118085.3651 0.0255 -4.5288
Dipole moment in unit cell = 0.0000 -0.0000 -2.9316 D
Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 87 -118085.4475 -118085.3227 -118085.3639 0.0383 -4.5279
Dipole moment in unit cell = 0.0000 -0.0000 -2.8949 D
Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e
siesta: 88 -118085.4443 -118085.3249 -118085.3645 0.0220 -4.5276
Dipole moment in unit cell = 0.0000 -0.0000 -2.8954 D
Electric field for dipole correction = 0.000000 0.000000 0.000800 Ry/Bohr/e
siesta: 89 -118085.4437 -118085.3306 -118085.3722 0.0186 -4.5272
Dipole moment in unit cell = 0.0000 -0.0000 -2.9145 D
Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e
siesta: 90 -118085.4437 -118085.3423 -118085.3844 0.0179 -4.5213
Dipole moment in unit cell = 0.0000 -0.0000 -2.9150 D
Electric field for dipole correction = 0.000000 0.000000 0.000806 Ry/Bohr/e
siesta: 91 -118085.4435 -118085.3404 -118085.3823 0.0153 -4.5210
Dipole moment in unit cell = 0.0000 -0.0000 -2.9427 D
Electric field for dipole correction = 0.000000 0.000000 0.000813 Ry/Bohr/e
siesta: 92 -118085.4444 -118085.3205 -118085.3627 0.0195 -4.5193
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: 93 -118085.4453 -118085.3141 -118085.3554 0.0242 -4.5193
Dipole moment in unit cell = 0.0000 -0.0000 -2.9182 D
Electric field for dipole correction = 0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 94 -118085.4453 -118085.3273 -118085.3678 0.0276 -4.5234
Dipole moment in unit cell = 0.0000 -0.0000 -2.9236 D
Electric field for dipole correction = 0.000000 0.000000 0.000808 Ry/Bohr/e
siesta: 95 -118085.4440 -118085.3306 -118085.3710 0.0160 -4.5212
Dipole moment in unit cell = 0.0000 -0.0000 -2.9193 D
Electric field for dipole correction = 0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 96 -118085.4435 -118085.3283 -118085.3700 0.0156 -4.5216
Dipole moment in unit cell = 0.0000 -0.0000 -2.9198 D
Electric field for dipole correction = 0.000000 0.000000 0.000807 Ry/Bohr/e
siesta: 97 -118085.4433 -118085.3296 -118085.3717 0.0134 -4.5214
Dipole moment in unit cell = 0.0000 -0.0000 -2.9332 D
Electric field for dipole correction = 0.000000 0.000000 0.000811 Ry/Bohr/e
siesta: 98 -118085.4427 -118085.3674 -118085.4097 0.0080 -4.5212
Dipole moment in unit cell = 0.0000 -0.0000 -2.9316 D
Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 99 -118085.4427 -118085.3722 -118085.4147 0.0092 -4.5219
Dipole moment in unit cell = 0.0000 -0.0000 -2.9271 D
Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 100 -118085.4427 -118085.3729 -118085.4154 0.0086 -4.5230
Dipole moment in unit cell = 0.0000 -0.0000 -2.9128 D
Electric field for dipole correction = 0.000000 0.000000 0.000805 Ry/Bohr/e
siesta: 101 -118085.4425 -118085.3740 -118085.4166 0.0081 -4.5258
Dipole moment in unit cell = 0.0000 -0.0000 -2.9015 D
Electric field for dipole correction = 0.000000 0.000000 0.000802 Ry/Bohr/e
siesta: 102 -118085.4425 -118085.3986 -118085.4414 0.0074 -4.5244
Dipole moment in unit cell = 0.0000 -0.0000 -2.8913 D
Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e
siesta: 103 -118085.4422 -118085.4022 -118085.4450 0.0059 -4.5253
Dipole moment in unit cell = 0.0000 -0.0000 -2.8685 D
Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 104 -118085.4424 -118085.4182 -118085.4613 0.0049 -4.5274
Dipole moment in unit cell = 0.0000 -0.0000 -2.8694 D
Electric field for dipole correction = 0.000000 0.000000 0.000793 Ry/Bohr/e
siesta: 105 -118085.4422 -118085.4214 -118085.4645 0.0033 -4.5270
Dipole moment in unit cell = 0.0000 -0.0000 -2.8778 D
Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e
siesta: 106 -118085.4423 -118085.4268 -118085.4700 0.0029 -4.5257
Dipole moment in unit cell = 0.0000 -0.0000 -2.8789 D
Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 107 -118085.4421 -118085.4277 -118085.4708 0.0032 -4.5254
Dipole moment in unit cell = 0.0000 -0.0000 -2.8819 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 108 -118085.4420 -118085.4380 -118085.4812 0.0024 -4.5253
Dipole moment in unit cell = 0.0000 -0.0000 -2.8807 D
Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: 109 -118085.4420 -118085.4406 -118085.4838 0.0022 -4.5254
Dipole moment in unit cell = 0.0000 -0.0000 -2.8835 D
Electric field for dipole correction = 0.000000 0.000000 0.000797 Ry/Bohr/e
siesta: 110 -118085.4422 -118085.4411 -118085.4843 0.0016 -4.5246
Dipole moment in unit cell = 0.0000 -0.0000 -2.8750 D
Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e
siesta: 111 -118085.4422 -118085.4408 -118085.4837 0.0014 -4.5260
Dipole moment in unit cell = 0.0000 -0.0000 -2.8771 D
Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e
siesta: 112 -118085.4422 -118085.4416 -118085.4846 0.0014 -4.5257
Dipole moment in unit cell = 0.0000 -0.0000 -2.8740 D
Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e
siesta: 113 -118085.4421 -118085.4461 -118085.4891 0.0013 -4.5256
Dipole moment in unit cell = 0.0000 -0.0000 -2.8723 D
Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e
siesta: 114 -118085.4422 -118085.4481 -118085.4912 0.0012 -4.5256
Dipole moment in unit cell = 0.0000 -0.0000 -2.8714 D
Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e
siesta: 115 -118085.4422 -118085.4509 -118085.4940 0.0007 -4.5256
Dipole moment in unit cell = 0.0000 -0.0000 -2.8736 D
Electric field for dipole correction = 0.000000 0.000000 0.000794 Ry/Bohr/e
siesta: 116 -118085.4423 -118085.4501 -118085.4931 0.0007 -4.5253
Dipole moment in unit cell = 0.0000 -0.0000 -2.8746 D
Electric field for dipole correction = 0.000000 0.000000 0.000795 Ry/Bohr/e
siesta: 117 -118085.4422 -118085.4490 -118085.4919 0.0005 -4.5255
Dipole moment in unit cell = 0.0000 -0.0000 -2.8781 D
Electric field for dipole correction = 0.000000 0.000000 0.000796 Ry/Bohr/e
siesta: E_KS(eV) = -118085.4491
siesta: Atomic forces (eV/Ang):
1 0.492244 -0.226101 1.047161
2 0.672636 0.396625 0.939462
3 1.085950 1.244585 1.636086
4 -0.757766 -0.304436 0.300690
5 0.242178 -0.075270 1.238450
6 0.524665 -1.544693 0.742640
7 0.328599 -0.617073 1.116633
8 -0.699795 0.760249 1.190118
9 -0.265290 -0.229918 1.161782
10 -0.110373 0.735972 0.305404
11 -1.231942 0.038519 0.714340
12 0.041305 0.259422 0.878622
13 -1.549194 -1.134196 -0.108708
14 0.093826 1.674080 0.779744
15 1.013465 0.513692 -0.588436
16 -0.885351 0.235075 0.313293
17 -0.142844 0.099354 0.108445
18 1.042370 -0.152644 0.610258
19 0.476290 -1.416775 -0.186969
20 0.152444 -0.222717 0.120817
21 1.593389 -1.448120 -0.379809
22 -0.232251 -0.249926 0.028510
23 -2.405190 -1.898893 -0.896555
24 0.149000 2.267644 -0.391646
25 -0.095930 -0.076856 0.757908
26 -0.090371 0.036515 -0.933824
27 -0.063442 -0.015246 0.457742
28 -0.005736 -0.008958 0.059697
29 0.092293 -0.004586 -0.309182
30 0.167605 -0.101447 0.192070
31 0.048059 -0.087000 -0.598877
32 -0.001498 0.054584 -0.321504
33 0.110114 -0.039216 -0.017079
34 0.090461 0.082872 -0.290102
35 -0.100920 0.004884 0.101511
36 -0.120969 0.150877 -0.006829
37 0.083816 -0.306628 0.003260
38 0.152316 0.285365 -0.008794
39 -0.154549 -0.121865 0.040365
40 -0.017581 0.011414 0.001214
41 0.105039 -0.136530 0.023015
42 -0.164768 -0.053543 -0.108159
43 0.191792 0.135788 -0.206769
44 0.019612 -0.270958 -0.220980
45 -0.237862 0.166634 -0.197238
46 -0.016068 -0.005424 -0.010387
47 0.009356 0.216785 -0.091685
48 0.044810 0.001555 -0.049135
49 -0.057830 -0.054209 0.354779
50 -0.059721 -0.001083 0.203150
51 0.055583 0.028805 0.082541
52 0.091103 -0.052703 0.448687
53 0.003376 0.003337 0.154642
54 -0.030780 0.004008 0.487460
55 -0.071451 0.018216 0.493538
56 -0.052703 0.005053 0.574144
57 -0.004398 0.012865 0.371286
58 0.026199 -0.033433 0.470365
59 0.067775 -0.002206 0.580068
60 0.023913 0.023951 0.200113
61 0.060051 0.029066 0.015655
62 0.015697 0.024699 0.024336
63 -0.035185 0.052277 -0.078094
64 0.095519 0.044528 -0.072326
65 -0.015755 0.022262 0.032245
66 -0.104499 0.022515 -0.043696
67 -0.036541 -0.088370 -0.165375
68 -0.063411 0.049892 -0.203594
69 -0.035841 -0.081611 -0.108234
70 0.020465 -0.049479 -0.087587
71 0.075321 -0.020756 -0.182153
72 0.045971 -0.052943 -0.154472
73 -0.011924 0.005897 -0.007470
74 -0.007203 0.002960 -0.016092
75 0.006871 -0.000121 0.009508
76 -0.009688 0.003179 0.030632
77 0.009777 0.002474 -0.021183
78 0.021867 0.004927 0.005523
79 0.008794 0.010671 0.053019
80 0.012578 -0.012922 0.058819
81 0.005098 0.010016 0.024256
82 0.000959 0.003187 0.026575
83 -0.011184 0.000354 0.052603
84 -0.011517 0.000925 0.051594
85 0.002956 0.033613 0.085467
86 -0.006549 0.038477 0.083593
87 -0.010744 0.033204 0.082808
88 -0.009999 0.034462 0.058176
89 0.005576 0.028614 0.073355
90 0.013396 0.034803 0.082078
91 -0.008240 -0.017171 -0.116705
92 -0.011380 -0.011095 -0.119147
93 0.008650 -0.010863 -0.115263
94 0.007144 -0.017974 -0.121315
95 -0.001234 -0.021867 -0.132961
96 0.003430 -0.011921 -0.128555
97 0.002241 0.023712 0.161839
98 0.002600 0.021706 0.164421
99 -0.000563 0.023178 0.159055
100 0.001733 0.021430 0.159479
101 -0.001262 0.022923 0.162021
102 -0.002662 0.021459 0.163215
103 0.000394 -0.019004 0.019634
104 0.000615 -0.019418 0.019316
105 -0.001442 -0.017349 0.022475
106 -0.001666 -0.018724 0.020445
107 0.001494 -0.016679 0.020430
108 0.002131 -0.018852 0.021395
109 0.000209 -0.168896 -0.171083
110 0.000732 -0.167153 -0.173255
111 -0.001358 -0.168495 -0.169711
112 -0.002082 -0.167245 -0.171598
113 0.000233 -0.167982 -0.171127
114 0.000434 -0.168295 -0.170473
115 -0.000861 0.067993 -0.203158
116 -0.001419 0.069038 -0.202717
117 0.001297 0.067814 -0.203730
118 0.000705 0.067717 -0.205150
119 -0.000717 0.065450 -0.205699
120 -0.001020 0.069268 -0.204770
121 -0.000244 0.067141 -0.342025
122 -0.000334 0.066412 -0.339408
123 -0.000255 0.067811 -0.336946
124 -0.000103 0.067373 -0.336452
125 0.000436 0.066367 -0.350208
126 0.000681 0.065080 -0.351092
127 -0.000040 -0.029801 -0.204653
128 -0.000009 -0.030316 -0.207078
129 0.000020 -0.030774 -0.209619
130 -0.000099 -0.030874 -0.209255
131 0.000027 -0.028802 -0.196337
132 0.000010 -0.028771 -0.195485
133 -0.032123 0.007110 -3.570919
134 0.011895 -0.493626 -4.512741
----------------------------------------
Tot -0.326142 -2.170094 -0.177594
----------------------------------------
Max 4.512741
Res 0.493214 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.512741 constrained
Stress-tensor-Voigt (kbar): -20.45 -19.78 -8.11 0.14 -0.28 -0.24
(Free)E + p*V (eV/cell) -118032.1805
Target enthalpy (eV/cell) -118085.4921
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.733 1.829 -0.026 1.762 1.653 1.765 -0.099 -0.076 -0.103
0.006 0.004 0.004 0.006 0.007
2 6.661 1.849 -0.020 1.722 1.625 1.703 -0.086 -0.074 -0.081
0.005 0.004 0.003 0.005 0.006
3 6.842 1.841 -0.037 1.702 1.920 1.681 -0.084 -0.146 -0.073
0.008 0.007 0.005 0.008 0.008
4 6.778 1.847 -0.031 1.676 1.882 1.675 -0.079 -0.142 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.715 1.838 -0.026 1.735 1.662 1.742 -0.095 -0.076 -0.092
0.007 0.006 0.004 0.004 0.005
6 6.797 1.849 -0.034 1.679 1.884 1.687 -0.074 -0.141 -0.084
0.007 0.007 0.005 0.007 0.007
7 6.836 1.836 -0.035 1.701 1.951 1.658 -0.080 -0.152 -0.076
0.008 0.007 0.004 0.007 0.007
8 6.658 1.847 -0.019 1.731 1.599 1.713 -0.086 -0.068 -0.082
0.005 0.004 0.003 0.005 0.006
9 6.732 1.832 -0.026 1.761 1.641 1.771 -0.098 -0.073 -0.103
0.006 0.004 0.004 0.006 0.007
10 6.786 1.844 -0.031 1.681 1.913 1.653 -0.084 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.799 1.855 -0.036 1.690 1.881 1.676 -0.078 -0.140 -0.080
0.007 0.007 0.005 0.007 0.007
12 6.735 1.828 -0.025 1.762 1.657 1.764 -0.105 -0.078 -0.096
0.007 0.007 0.004 0.004 0.006
25 6.790 1.856 -0.038 1.766 1.714 1.763 -0.102 -0.099 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.837 1.860 -0.048 1.783 1.750 1.777 -0.109 -0.105 -0.108
0.007 0.009 0.006 0.008 0.007
27 6.796 1.856 -0.039 1.759 1.749 1.743 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.765 1.758 1.752 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.828 1.859 -0.046 1.784 1.739 1.773 -0.109 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.857 -0.040 1.764 1.721 1.769 -0.102 -0.101 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.819 1.859 -0.044 1.773 1.739 1.770 -0.106 -0.103 -0.104
0.007 0.008 0.006 0.008 0.006
32 6.825 1.859 -0.046 1.776 1.738 1.778 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.800 1.858 -0.040 1.749 1.769 1.735 -0.099 -0.109 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.824 1.859 -0.045 1.778 1.737 1.777 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.815 1.859 -0.043 1.771 1.746 1.761 -0.105 -0.104 -0.102
0.007 0.008 0.005 0.008 0.006
36 6.803 1.858 -0.041 1.746 1.774 1.739 -0.098 -0.110 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.822 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.826 1.854 -0.042 1.772 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.775 1.755 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.771 1.750 1.769 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
55 6.822 1.855 -0.042 1.765 1.756 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.041 1.761 1.761 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 1.761 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.041 1.761 1.761 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.817 1.855 -0.041 1.760 1.760 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.771 1.756 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 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
81 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
82 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
83 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.767 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.220 0.438 0.192 1.970 1.984 1.974 1.981 1.976 0.006
0.005 0.009 0.007 0.007 0.210 0.238 0.224
14 11.147 0.283 0.284 1.977 1.971 1.956 1.980 1.966 0.007
0.008 0.008 0.006 0.006 0.241 0.232 0.223
15 11.181 0.370 0.226 1.970 1.982 1.974 1.983 1.969 0.006
0.006 0.007 0.004 0.006 0.226 0.238 0.213
16 11.181 0.367 0.223 1.966 1.978 1.967 1.980 1.969 0.007
0.007 0.009 0.006 0.008 0.236 0.237 0.221
17 11.152 0.289 0.288 1.980 1.972 1.963 1.980 1.969 0.005
0.007 0.007 0.005 0.004 0.232 0.232 0.217
18 11.211 0.428 0.194 1.968 1.982 1.972 1.981 1.976 0.007
0.006 0.009 0.007 0.007 0.206 0.235 0.234
19 11.153 0.289 0.285 1.971 1.978 1.963 1.973 1.972 0.006
0.005 0.007 0.007 0.007 0.228 0.233 0.228
20 11.157 0.299 0.283 1.971 1.979 1.964 1.975 1.977 0.004
0.006 0.007 0.007 0.005 0.220 0.231 0.228
21 11.158 0.335 0.235 1.965 1.982 1.970 1.980 1.968 0.007
0.005 0.008 0.005 0.008 0.230 0.232 0.227
22 11.151 0.296 0.284 1.972 1.978 1.963 1.974 1.976 0.005
0.006 0.007 0.007 0.006 0.221 0.230 0.226
23 11.152 0.280 0.294 1.971 1.979 1.966 1.971 1.971 0.005
0.005 0.008 0.008 0.006 0.228 0.233 0.227
24 11.165 0.341 0.233 1.967 1.979 1.970 1.984 1.967 0.007
0.006 0.007 0.004 0.007 0.228 0.232 0.232
37 11.196 0.380 0.212 1.976 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.230
38 11.166 0.338 0.232 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.230
39 11.170 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.195 0.381 0.211 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.229
41 11.174 0.342 0.231 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
42 11.183 0.363 0.220 1.976 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
43 11.188 0.364 0.221 1.977 1.980 1.974 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.233
44 11.189 0.362 0.225 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.233
45 11.191 0.365 0.223 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.235
46 11.180 0.348 0.230 1.977 1.979 1.972 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.231
47 11.193 0.366 0.222 1.975 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.234
48 11.189 0.368 0.220 1.976 1.980 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
62 11.172 0.330 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 0.233
63 11.172 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
64 11.166 0.322 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 0.232
65 11.172 0.330 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 0.233
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 0.232
67 11.171 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 0.006 0.005 0.006 0.229 0.231 0.230
69 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 0.231 0.229 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 0.229 0.229
71 11.173 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 0.230 0.229
72 11.172 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
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 0.233 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 0.232
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 0.233 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 0.232
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 1.978 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 0.228 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 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.150 0.766 0.023 0.242 0.248 0.247 0.084 0.050 0.083
0.103 0.065 0.075 0.063 0.102
134 2.415 1.180 0.008 0.235 0.305 0.242 0.054 0.040 0.048
0.071 0.051 0.060 0.052 0.069
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 291 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.45398675 0.43277325 0.38277469 1 1 O
0.50026781 0.92541716 0.38126950 1 2 O
0.98490001 0.16795746 0.37655936 1 3 O
0.98528783 0.66866035 0.37588922 1 4 O
0.64993487 0.14526537 0.38267198 1 5 O
0.64990897 0.66902065 0.37612786 1 6 O
0.81743716 0.41600501 0.37669794 1 7 O
0.80071672 0.93012956 0.37969553 1 8 O
0.18187324 0.43404448 0.38275413 1 9 O
0.15195688 0.91688682 0.37629962 1 10 O
0.31904268 0.16913732 0.37818695 1 11 O
0.31826569 0.63978317 0.38405708 1 12 O
0.66174115 0.33933580 0.36809274 2 13 Zn
0.65184669 0.81744310 0.36185508 2 14 Zn
0.97346594 0.32862897 0.36872564 2 15 Zn
0.99378226 0.83144528 0.36553182 2 16 Zn
0.31725575 0.32077485 0.36251531 2 17 Zn
0.30786876 0.83142831 0.36695890 2 18 Zn
0.47275485 0.10071377 0.36365429 2 19 Zn
0.49413514 0.59142644 0.36213142 2 20 Zn
0.14211619 0.09115061 0.36796644 2 21 Zn
0.14129910 0.59163858 0.36221404 2 22 Zn
0.83474709 0.10891972 0.36318841 2 23 Zn
0.81750296 0.57177691 0.36788737 2 24 Zn
0.64852146 0.32884336 0.32411231 1 25 O
0.65068142 0.83013563 0.32288864 1 26 O
0.98669121 0.33068033 0.32361840 1 27 O
0.98316398 0.83016442 0.32291234 1 28 O
0.31774389 0.33034480 0.32257346 1 29 O
0.31917285 0.82695802 0.32468260 1 30 O
0.48496457 0.08090176 0.32391904 1 31 O
0.48236882 0.57980649 0.32221147 1 32 O
0.15111371 0.08105369 0.32342032 1 33 O
0.15326590 0.57974240 0.32219133 1 34 O
0.81679202 0.08136457 0.32198026 1 35 O
0.81769296 0.57876667 0.32328287 1 36 O
0.81809802 0.41402640 0.30949871 2 37 Zn
0.81743771 0.91157289 0.30895329 2 38 Zn
0.15057929 0.41244279 0.30856559 2 39 Zn
0.15139181 0.91364883 0.30974561 2 40 Zn
0.48443675 0.41271707 0.30854146 2 41 Zn
0.48424222 0.91331693 0.30935021 2 42 Zn
0.64906064 0.16244814 0.30821017 2 43 Zn
0.65379332 0.66324233 0.30886662 2 44 Zn
0.31758231 0.16061520 0.30882995 2 45 Zn
0.31764610 0.66420537 0.30728971 2 46 Zn
0.98654731 0.16259707 0.30880637 2 47 Zn
0.98150047 0.66284933 0.30897902 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31746323 0.50076488 0.40050248 4 133 Al
0.65608464 0.00788348 0.40603287 4 134 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 -8.3473 D
Electric field for dipole correction = 0.000000 0.000000 0.002307 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.5577 -118086.1842 -118086.2272 0.5111 -4.0496
Dipole moment in unit cell = 0.0000 0.0000 24.0963 D
Electric field for dipole correction = 0.000000 -0.000000 -0.006660 Ry/Bohr/e
siesta: 2 -118155.5915 -118080.5096 -118080.5097 1.8764 -1.5522
Dipole moment in unit cell = 0.0000 -0.0000 -7.1608 D
Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e
siesta: 3 -118086.1162 -118086.1529 -118086.2777 0.4362 -4.0731
Dipole moment in unit cell = 0.0000 -0.0000 -2.5733 D
Electric field for dipole correction = 0.000000 0.000000 0.000711 Ry/Bohr/e
siesta: 4 -118085.3243 -118085.8050 -118085.8050 0.3131 -4.4606
Dipole moment in unit cell = 0.0000 -0.0000 -2.9309 D
Electric field for dipole correction = 0.000000 0.000000 0.000810 Ry/Bohr/e
siesta: 5 -118085.2932 -118085.8386 -118085.9151 0.1654 -4.4445
Dipole moment in unit cell = 0.0000 -0.0000 -3.3468 D
Electric field for dipole correction = 0.000000 0.000000 0.000925 Ry/Bohr/e
siesta: 6 -118085.3124 -118085.8786 -118085.9227 0.1777 -4.4171
Dipole moment in unit cell = 0.0000 -0.0000 -3.4694 D
Electric field for dipole correction = 0.000000 0.000000 0.000959 Ry/Bohr/e
siesta: 7 -118085.3172 -118085.8726 -118085.8889 0.1743 -4.4073
Dipole moment in unit cell = 0.0000 -0.0000 -2.4946 D
Electric field for dipole correction = 0.000000 0.000000 0.000689 Ry/Bohr/e
siesta: 8 -118085.2837 -118085.4765 -118085.4860 0.0891 -4.4547
Dipole moment in unit cell = 0.0000 -0.0000 -2.5262 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 9 -118085.2814 -118085.4815 -118085.4960 0.0926 -4.4539
Dipole moment in unit cell = 0.0000 -0.0000 -2.6072 D
Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e
siesta: 10 -118085.2735 -118085.3141 -118085.3275 0.0948 -4.4353
Dipole moment in unit cell = 0.0000 -0.0000 -2.7514 D
Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e
siesta: 11 -118085.2757 -118085.2710 -118085.2782 0.0946 -4.4098
Dipole moment in unit cell = 0.0000 -0.0000 -2.6917 D
Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e
siesta: 12 -118085.2634 -118085.1686 -118085.1751 0.0628 -4.4205
Dipole moment in unit cell = 0.0000 -0.0000 -2.7658 D
Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 13 -118085.2523 -118085.1766 -118085.1861 0.0445 -4.4302
Dipole moment in unit cell = 0.0000 -0.0000 -2.7142 D
Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e
siesta: 14 -118085.2488 -118085.1702 -118085.1836 0.0319 -4.4346
Dipole moment in unit cell = 0.0000 -0.0000 -2.7535 D
Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e
siesta: 15 -118085.2511 -118085.1773 -118085.1929 0.0403 -4.4317
Dipole moment in unit cell = 0.0000 -0.0000 -2.7364 D
Electric field for dipole correction = 0.000000 0.000000 0.000756 Ry/Bohr/e
siesta: 16 -118085.2447 -118085.1796 -118085.1938 0.0281 -4.4364
Dipole moment in unit cell = 0.0000 -0.0000 -2.7533 D
Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e
siesta: 17 -118085.2426 -118085.1847 -118085.2029 0.0206 -4.4332
Dipole moment in unit cell = 0.0000 -0.0000 -2.7704 D
Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e
siesta: 18 -118085.2448 -118085.1802 -118085.2008 0.0288 -4.4304
Dipole moment in unit cell = 0.0000 -0.0000 -2.6260 D
Electric field for dipole correction = 0.000000 0.000000 0.000726 Ry/Bohr/e
siesta: 19 -118085.2440 -118085.2018 -118085.2202 0.0201 -4.4598
Dipole moment in unit cell = 0.0000 -0.0000 -2.6367 D
Electric field for dipole correction = 0.000000 0.000000 0.000729 Ry/Bohr/e
siesta: 20 -118085.2480 -118085.1966 -118085.2147 0.0313 -4.4578
Dipole moment in unit cell = 0.0000 -0.0000 -2.5122 D
Electric field for dipole correction = 0.000000 0.000000 0.000694 Ry/Bohr/e
siesta: 21 -118085.2422 -118085.2293 -118085.2446 0.0191 -4.4703
Dipole moment in unit cell = 0.0000 -0.0000 -2.5015 D
Electric field for dipole correction = 0.000000 0.000000 0.000691 Ry/Bohr/e
siesta: 22 -118085.2418 -118085.2307 -118085.2505 0.0175 -4.4712
Dipole moment in unit cell = 0.0000 -0.0000 -2.5234 D
Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e
siesta: 23 -118085.2423 -118085.2290 -118085.2493 0.0190 -4.4683
Dipole moment in unit cell = 0.0000 -0.0000 -2.5106 D
Electric field for dipole correction = 0.000000 0.000000 0.000694 Ry/Bohr/e
siesta: 24 -118085.2373 -118085.2548 -118085.2745 0.0048 -4.4627
Dipole moment in unit cell = 0.0000 -0.0000 -2.5322 D
Electric field for dipole correction = 0.000000 0.000000 0.000700 Ry/Bohr/e
siesta: 25 -118085.2388 -118085.2498 -118085.2739 0.0052 -4.4603
Dipole moment in unit cell = 0.0000 -0.0000 -2.5196 D
Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e
siesta: 26 -118085.2366 -118085.2570 -118085.2796 0.0095 -4.4603
Dipole moment in unit cell = 0.0000 -0.0000 -2.5196 D
Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e
siesta: 27 -118085.2375 -118085.2536 -118085.2783 0.0033 -4.4616
Dipole moment in unit cell = 0.0000 -0.0000 -2.5241 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 28 -118085.2381 -118085.2513 -118085.2751 0.0026 -4.4612
Dipole moment in unit cell = 0.0000 -0.0000 -2.5332 D
Electric field for dipole correction = 0.000000 0.000000 0.000700 Ry/Bohr/e
siesta: 29 -118085.2381 -118085.2502 -118085.2733 0.0028 -4.4601
Dipole moment in unit cell = 0.0000 -0.0000 -2.5248 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 30 -118085.2370 -118085.2499 -118085.2730 0.0067 -4.4604
Dipole moment in unit cell = 0.0000 -0.0000 -2.5273 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 31 -118085.2380 -118085.2407 -118085.2650 0.0012 -4.4608
Dipole moment in unit cell = 0.0000 -0.0000 -2.5157 D
Electric field for dipole correction = 0.000000 0.000000 0.000695 Ry/Bohr/e
siesta: 32 -118085.2380 -118085.2409 -118085.2642 0.0016 -4.4625
Dipole moment in unit cell = 0.0000 -0.0000 -2.5183 D
Electric field for dipole correction = 0.000000 0.000000 0.000696 Ry/Bohr/e
siesta: 33 -118085.2383 -118085.2394 -118085.2627 0.0018 -4.4620
Dipole moment in unit cell = 0.0000 -0.0000 -2.5204 D
Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e
siesta: 34 -118085.2380 -118085.2391 -118085.2621 0.0015 -4.4615
Dipole moment in unit cell = 0.0000 -0.0000 -2.5266 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 35 -118085.2377 -118085.2378 -118085.2611 0.0013 -4.4606
Dipole moment in unit cell = 0.0000 -0.0000 -2.5271 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 36 -118085.2383 -118085.2365 -118085.2600 0.0026 -4.4614
Dipole moment in unit cell = 0.0000 -0.0000 -2.5285 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 37 -118085.2380 -118085.2353 -118085.2583 0.0011 -4.4616
Dipole moment in unit cell = 0.0000 -0.0000 -2.5297 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 38 -118085.2378 -118085.2351 -118085.2584 0.0010 -4.4613
Dipole moment in unit cell = 0.0000 -0.0000 -2.5288 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 39 -118085.2381 -118085.2353 -118085.2587 0.0024 -4.4616
Dipole moment in unit cell = 0.0000 -0.0000 -2.5295 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 40 -118085.2378 -118085.2352 -118085.2583 0.0002 -4.4611
Dipole moment in unit cell = 0.0000 -0.0000 -2.5291 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: E_KS(eV) = -118085.2351
siesta: Atomic forces (eV/Ang):
1 1.879437 -0.967634 0.276623
2 0.662076 0.433713 0.824761
3 1.672386 1.875140 2.465254
4 -1.019805 -0.423001 0.369392
5 0.392626 0.542467 1.003880
6 0.714610 -2.000081 1.002766
7 0.719365 -0.838692 1.579489
8 -0.689055 0.718776 1.180647
9 -1.725240 -1.027184 0.334469
10 -0.219003 1.019565 0.388474
11 -1.559509 -0.013654 0.928617
12 0.048636 1.735450 0.168897
13 -2.695124 -1.626886 -0.579863
14 0.136776 2.738587 1.203974
15 1.714700 1.002349 -0.745128
16 -1.074682 0.226246 0.372188
17 -0.168767 0.474554 0.297444
18 1.397931 -0.251961 0.681947
19 1.075405 -1.782907 0.195683
20 -0.199373 -0.312020 0.317835
21 2.497126 -1.933863 -0.550313
22 0.071544 -0.329284 0.177299
23 -3.775869 -3.159761 -1.356473
24 0.220237 3.215954 -0.571023
25 -0.052907 -0.088046 0.887479
26 -0.110293 0.110308 -1.363061
27 -0.146898 -0.061910 0.579685
28 0.012717 -0.015976 0.018231
29 0.113978 -0.032239 -0.491098
30 0.196025 -0.094732 0.130029
31 0.105225 -0.132462 -0.886863
32 0.020471 0.071558 -0.509773
33 0.115050 -0.023246 0.026963
34 0.096224 0.095401 -0.478594
35 -0.114811 0.044084 0.179815
36 -0.165509 0.160161 0.049466
37 0.079109 -0.394671 -0.043126
38 0.212002 0.342064 0.003483
39 -0.165182 -0.118234 0.068149
40 -0.014495 -0.024882 0.001527
41 0.106182 -0.158969 0.068007
42 -0.230968 -0.084575 -0.091951
43 0.244130 0.178729 -0.253561
44 -0.010476 -0.343900 -0.295335
45 -0.287159 0.235329 -0.271898
46 -0.037843 -0.017937 0.054538
47 0.006059 0.267075 -0.172375
48 0.099025 0.020324 -0.059445
49 -0.070024 -0.058595 0.375912
50 -0.078249 0.001849 0.205707
51 0.066642 0.032101 0.069866
52 0.104808 -0.059656 0.467369
53 0.004516 0.004586 0.156768
54 -0.025962 0.007328 0.520582
55 -0.082906 0.013965 0.522846
56 -0.063926 0.015823 0.609661
57 -0.009415 0.009964 0.393048
58 0.028138 -0.033479 0.481497
59 0.085040 -0.002146 0.608232
60 0.032721 0.028387 0.200857
61 0.078137 0.033691 -0.010622
62 0.025502 0.021115 0.004303
63 -0.042867 0.062410 -0.119450
64 0.100623 0.048771 -0.104081
65 -0.026181 0.021626 0.015217
66 -0.119235 0.023204 -0.067452
67 -0.045777 -0.092838 -0.195312
68 -0.082971 0.052346 -0.235351
69 -0.041556 -0.089858 -0.124708
70 0.028407 -0.056385 -0.106329
71 0.090531 -0.013983 -0.211448
72 0.057395 -0.059370 -0.194816
73 -0.015802 0.004864 0.006719
74 -0.010029 0.003248 -0.005171
75 0.007974 -0.002152 0.029454
76 -0.010276 0.002579 0.049735
77 0.012535 0.002001 -0.010422
78 0.025135 0.004824 0.019202
79 0.011417 0.011228 0.069773
80 0.016654 -0.013289 0.076381
81 0.005706 0.011344 0.034074
82 -0.000251 0.004551 0.037882
83 -0.014482 -0.000822 0.069378
84 -0.014509 0.001960 0.069842
85 0.003884 0.034793 0.080198
86 -0.007478 0.038927 0.078037
87 -0.014213 0.032561 0.074048
88 -0.012258 0.034034 0.048193
89 0.008117 0.028725 0.062838
90 0.016641 0.033539 0.073018
91 -0.011102 -0.017255 -0.123942
92 -0.013855 -0.009300 -0.125575
93 0.011331 -0.009913 -0.121628
94 0.009870 -0.017280 -0.129025
95 -0.001128 -0.022927 -0.142749
96 0.003294 -0.012396 -0.139365
97 0.003066 0.023899 0.165231
98 0.003130 0.021832 0.168379
99 -0.000657 0.023040 0.160973
100 0.001920 0.021467 0.161894
101 -0.001876 0.022945 0.165415
102 -0.003405 0.021771 0.166821
103 -0.000152 -0.019436 0.021995
104 0.000090 -0.020180 0.022088
105 -0.001496 -0.017596 0.026315
106 -0.001611 -0.019393 0.024191
107 0.002130 -0.017031 0.023137
108 0.002716 -0.019761 0.023984
109 0.000220 -0.167908 -0.172422
110 0.000887 -0.166444 -0.174703
111 -0.001953 -0.167857 -0.170310
112 -0.002713 -0.166894 -0.172581
113 0.000731 -0.167272 -0.171930
114 0.000880 -0.168079 -0.171197
115 -0.001005 0.067500 -0.203184
116 -0.001406 0.068899 -0.202812
117 0.001847 0.067524 -0.204429
118 0.001071 0.067719 -0.205896
119 -0.001133 0.065138 -0.206453
120 -0.001469 0.069435 -0.205559
121 -0.000237 0.067124 -0.341609
122 -0.000387 0.066316 -0.338941
123 -0.000411 0.067758 -0.336701
124 -0.000231 0.067268 -0.336107
125 0.000606 0.066353 -0.349901
126 0.000849 0.064943 -0.350730
127 -0.000046 -0.029784 -0.204924
128 -0.000019 -0.030331 -0.207350
129 0.000006 -0.030801 -0.209919
130 -0.000106 -0.030923 -0.209538
131 0.000050 -0.028831 -0.196616
132 0.000035 -0.028825 -0.195766
133 0.058324 0.085054 -1.757224
134 -0.098676 -1.114522 -4.996125
----------------------------------------
Tot 0.126218 -2.082054 -0.702180
----------------------------------------
Max 4.996125
Res 0.638490 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.996125 constrained
Stress-tensor-Voigt (kbar): -22.89 -21.95 -9.30 0.09 -0.15 -0.35
(Free)E + p*V (eV/cell) -118025.5549
Target enthalpy (eV/cell) -118085.2585
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.770 1.828 -0.030 1.775 1.678 1.796 -0.105 -0.081 -0.116
0.005 0.004 0.004 0.006 0.006
2 6.647 1.843 -0.015 1.725 1.600 1.708 -0.086 -0.070 -0.080
0.005 0.004 0.003 0.004 0.005
3 6.862 1.835 -0.037 1.710 1.932 1.679 -0.084 -0.146 -0.067
0.009 0.008 0.006 0.008 0.009
4 6.786 1.847 -0.032 1.674 1.891 1.678 -0.078 -0.143 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.726 1.831 -0.025 1.760 1.659 1.748 -0.101 -0.076 -0.095
0.007 0.006 0.005 0.003 0.005
6 6.804 1.849 -0.035 1.674 1.888 1.694 -0.072 -0.140 -0.085
0.007 0.007 0.005 0.007 0.007
7 6.854 1.831 -0.036 1.702 1.962 1.665 -0.078 -0.152 -0.075
0.009 0.008 0.005 0.007 0.008
8 6.647 1.840 -0.015 1.733 1.572 1.726 -0.085 -0.064 -0.083
0.005 0.004 0.003 0.005 0.006
9 6.774 1.832 -0.032 1.774 1.666 1.806 -0.105 -0.079 -0.117
0.006 0.004 0.004 0.006 0.006
10 6.795 1.843 -0.032 1.684 1.926 1.650 -0.085 -0.148 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.805 1.857 -0.038 1.695 1.881 1.674 -0.078 -0.140 -0.080
0.007 0.007 0.006 0.007 0.007
12 6.770 1.825 -0.028 1.805 1.677 1.766 -0.122 -0.082 -0.098
0.007 0.008 0.004 0.003 0.005
25 6.785 1.856 -0.037 1.766 1.706 1.765 -0.102 -0.098 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.845 1.861 -0.049 1.788 1.748 1.783 -0.111 -0.103 -0.110
0.007 0.009 0.006 0.009 0.007
27 6.793 1.855 -0.038 1.758 1.749 1.742 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.766 1.762 1.751 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.006
29 6.831 1.859 -0.046 1.786 1.740 1.775 -0.110 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.797 1.857 -0.040 1.766 1.717 1.771 -0.103 -0.100 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.825 1.859 -0.046 1.778 1.737 1.776 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
32 6.828 1.859 -0.046 1.777 1.738 1.781 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.802 1.857 -0.040 1.751 1.773 1.734 -0.099 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.827 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.814 1.859 -0.043 1.771 1.744 1.761 -0.105 -0.104 -0.102
0.007 0.007 0.005 0.008 0.006
36 6.807 1.858 -0.041 1.746 1.778 1.740 -0.098 -0.111 -0.098
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.769 1.756 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.828 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.774 1.758 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.107 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.772 1.748 1.771 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.822 1.855 -0.042 1.766 1.755 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.041 1.761 1.760 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.041 1.762 1.761 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.818 1.855 -0.042 1.761 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.772 1.755 1.775 -0.107 -0.105 -0.107
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 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
76 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
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.767 1.747 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
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 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.225 0.445 0.193 1.968 1.985 1.975 1.981 1.976 0.005
0.005 0.008 0.006 0.007 0.209 0.238 0.222
14 11.145 0.284 0.286 1.979 1.969 1.954 1.980 1.965 0.006
0.009 0.008 0.006 0.006 0.241 0.230 0.221
15 11.173 0.365 0.234 1.968 1.982 1.974 1.985 1.969 0.006
0.006 0.007 0.004 0.006 0.219 0.238 0.210
16 11.189 0.372 0.223 1.967 1.979 1.970 1.981 1.970 0.007
0.006 0.008 0.005 0.007 0.236 0.237 0.219
17 11.151 0.290 0.290 1.981 1.972 1.965 1.981 1.968 0.005
0.007 0.007 0.005 0.004 0.228 0.232 0.217
18 11.219 0.438 0.192 1.967 1.983 1.972 1.981 1.977 0.006
0.006 0.009 0.007 0.007 0.205 0.235 0.234
19 11.150 0.290 0.287 1.972 1.977 1.962 1.972 1.973 0.005
0.006 0.008 0.008 0.006 0.228 0.231 0.226
20 11.156 0.300 0.284 1.971 1.979 1.965 1.975 1.977 0.004
0.006 0.007 0.007 0.005 0.219 0.230 0.226
21 11.153 0.329 0.237 1.966 1.982 1.971 1.980 1.970 0.007
0.004 0.007 0.005 0.007 0.230 0.231 0.225
22 11.151 0.297 0.285 1.971 1.979 1.965 1.974 1.977 0.004
0.006 0.007 0.007 0.005 0.220 0.230 0.224
23 11.153 0.276 0.303 1.969 1.979 1.968 1.970 1.968 0.005
0.005 0.008 0.008 0.006 0.229 0.234 0.225
24 11.161 0.336 0.236 1.970 1.979 1.971 1.985 1.966 0.007
0.005 0.007 0.003 0.007 0.225 0.232 0.232
37 11.199 0.383 0.210 1.977 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.230
38 11.166 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.230
39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.233
40 11.197 0.384 0.210 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.228
41 11.175 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.230
42 11.182 0.361 0.221 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.229
43 11.188 0.365 0.220 1.977 1.980 1.974 1.978 1.977 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
44 11.190 0.360 0.226 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.229 0.233
45 11.192 0.362 0.225 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.229 0.235
46 11.181 0.349 0.229 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
47 11.195 0.367 0.222 1.976 1.980 1.975 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.228 0.234
48 11.191 0.369 0.219 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
62 11.173 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.233
63 11.172 0.327 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.232 0.233
64 11.166 0.322 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 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
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 0.232
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 0.229 0.228
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 0.231 0.229
69 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 0.231 0.229 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 0.231 0.229 0.229
71 11.173 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 0.230 0.229
72 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 0.229 0.228
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 0.233 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 0.232
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 0.233 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 0.228 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 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 0.228 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 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 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 0.196 1.975 1.979 1.977 1.981 1.975 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.009 0.566 0.034 0.240 0.229 0.246 0.086 0.057 0.084
0.119 0.077 0.080 0.073 0.118
134 2.335 1.044 0.012 0.241 0.290 0.254 0.064 0.040 0.062
0.082 0.053 0.062 0.055 0.079
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 297 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.45747237 0.43112771 0.38207863 1 1 O
0.49779542 0.92427702 0.38047626 1 2 O
0.98424701 0.16844622 0.37697539 1 3 O
0.98508461 0.66858006 0.37583997 1 4 O
0.65065394 0.14924822 0.38217710 1 5 O
0.65014192 0.66889415 0.37604746 1 6 O
0.81747837 0.41524023 0.37713686 1 7 O
0.80331405 0.92869275 0.37887539 1 8 O
0.17832184 0.43220370 0.38206652 1 9 O
0.15185487 0.91703560 0.37626783 1 10 O
0.31884150 0.16899427 0.37811270 1 11 O
0.31818208 0.64321524 0.38331976 1 12 O
0.65882437 0.33912829 0.36773424 2 13 Zn
0.65170582 0.82028188 0.36247826 2 14 Zn
0.97641191 0.33006890 0.36826965 2 15 Zn
0.99234923 0.83213799 0.36559581 2 16 Zn
0.31732228 0.32207619 0.36273941 2 17 Zn
0.30938165 0.83126946 0.36708832 2 18 Zn
0.47464407 0.09855174 0.36429561 2 19 Zn
0.49286396 0.59088334 0.36237883 2 20 Zn
0.14339565 0.09044223 0.36794802 2 21 Zn
0.14257395 0.59106228 0.36245058 2 22 Zn
0.83210405 0.10552897 0.36328043 2 23 Zn
0.81752924 0.57299595 0.36787763 2 24 Zn
0.64880124 0.32896630 0.32401686 1 25 O
0.65067324 0.83002228 0.32285266 1 26 O
0.98644351 0.33053002 0.32360129 1 27 O
0.98341206 0.83006465 0.32288100 1 28 O
0.31773418 0.33017354 0.32249187 1 29 O
0.31895431 0.82706809 0.32456077 1 30 O
0.48499812 0.08098218 0.32388447 1 31 O
0.48254040 0.57989689 0.32213288 1 32 O
0.15100055 0.08108995 0.32346283 1 33 O
0.15307091 0.57983473 0.32211999 1 34 O
0.81691694 0.08148610 0.32194131 1 35 O
0.81766608 0.57873324 0.32333417 1 36 O
0.81804010 0.41376598 0.30949392 2 37 Zn
0.81747934 0.91171989 0.30902840 2 38 Zn
0.15057435 0.41243559 0.30864310 2 39 Zn
0.15151128 0.91355971 0.30975256 2 40 Zn
0.48449834 0.41266506 0.30862517 2 41 Zn
0.48408999 0.91328951 0.30942207 2 42 Zn
0.64915075 0.16256244 0.30826424 2 43 Zn
0.65359460 0.66316248 0.30887331 2 44 Zn
0.31760110 0.16075388 0.30884963 2 45 Zn
0.31765373 0.66420909 0.30736881 2 46 Zn
0.98643845 0.16267663 0.30878370 2 47 Zn
0.98170368 0.66282644 0.30899121 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31749413 0.50079002 0.40211740 4 133 Al
0.65556492 0.00695690 0.40684673 4 134 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 3.5448 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000980 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118091.7400 -118084.1671 -118084.1905 0.9518 -4.0211
Dipole moment in unit cell = 0.0000 -0.0000 -225.0536 D
Electric field for dipole correction = 0.000000 0.000000 0.062205 Ry/Bohr/e
siesta: 2 -129666.5530 -117902.8155 -117902.8649 85.1753 -1.1272
Dipole moment in unit cell = 0.0000 0.0000 1.2510 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000346 Ry/Bohr/e
siesta: 3 -118088.8923 -118084.2247 -118084.4348 0.9334 -4.2892
Dipole moment in unit cell = 0.0000 -0.0000 -1.2128 D
Electric field for dipole correction = 0.000000 0.000000 0.000335 Ry/Bohr/e
siesta: 4 -118086.8359 -118084.2539 -118084.3230 0.7940 -4.3219
Dipole moment in unit cell = 0.0000 -0.0000 -0.7755 D
Electric field for dipole correction = 0.000000 0.000000 0.000214 Ry/Bohr/e
siesta: 5 -118086.8693 -118084.2640 -118084.3557 0.8011 -4.3772
Dipole moment in unit cell = 0.0000 -0.0000 -0.2762 D
Electric field for dipole correction = 0.000000 0.000000 0.000076 Ry/Bohr/e
siesta: 6 -118087.1022 -118084.2732 -118084.3637 0.8488 -4.4084
Dipole moment in unit cell = 0.0000 -0.0000 -0.6055 D
Electric field for dipole correction = 0.000000 0.000000 0.000167 Ry/Bohr/e
siesta: 7 -118086.6751 -118084.2909 -118084.3706 0.7193 -4.4422
Dipole moment in unit cell = 0.0000 -0.0000 -2.0051 D
Electric field for dipole correction = 0.000000 0.000000 0.000554 Ry/Bohr/e
siesta: 8 -118085.9289 -118084.3110 -118084.3974 0.6646 -4.4260
Dipole moment in unit cell = 0.0000 -0.0000 -2.4415 D
Electric field for dipole correction = 0.000000 0.000000 0.000675 Ry/Bohr/e
siesta: 9 -118085.6635 -118084.3377 -118084.4251 0.4454 -4.4446
Dipole moment in unit cell = 0.0000 -0.0000 -2.5212 D
Electric field for dipole correction = 0.000000 0.000000 0.000697 Ry/Bohr/e
siesta: 10 -118085.6038 -118084.3667 -118084.4455 0.2509 -4.4533
Dipole moment in unit cell = 0.0000 -0.0000 -2.4127 D
Electric field for dipole correction = 0.000000 0.000000 0.000667 Ry/Bohr/e
siesta: 11 -118085.5848 -118084.4071 -118084.4636 0.2568 -4.4598
Dipole moment in unit cell = 0.0000 -0.0000 -2.3798 D
Electric field for dipole correction = 0.000000 0.000000 0.000658 Ry/Bohr/e
siesta: 12 -118085.5770 -118084.4389 -118084.4969 0.2717 -4.4612
Dipole moment in unit cell = 0.0000 -0.0000 -2.5359 D
Electric field for dipole correction = 0.000000 0.000000 0.000701 Ry/Bohr/e
siesta: 13 -118085.5686 -118084.4571 -118084.5119 0.2416 -4.4564
Dipole moment in unit cell = 0.0000 -0.0000 -3.0305 D
Electric field for dipole correction = 0.000000 0.000000 0.000838 Ry/Bohr/e
siesta: 14 -118085.5432 -118084.6311 -118084.6705 0.1707 -4.4149
Dipole moment in unit cell = 0.0000 -0.0000 -3.6390 D
Electric field for dipole correction = 0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 15 -118085.5270 -118084.7921 -118084.8190 0.0745 -4.3630
Dipole moment in unit cell = 0.0000 -0.0000 -3.7345 D
Electric field for dipole correction = 0.000000 0.000000 0.001032 Ry/Bohr/e
siesta: 16 -118085.5132 -118084.8513 -118084.8823 0.0471 -4.3807
Dipole moment in unit cell = 0.0000 -0.0000 -2.9873 D
Electric field for dipole correction = 0.000000 0.000000 0.000826 Ry/Bohr/e
siesta: 17 -118085.4849 -118084.8834 -118084.9172 0.0341 -4.5178
Dipole moment in unit cell = 0.0000 -0.0000 -2.7628 D
Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 18 -118085.4824 -118084.9319 -118084.9662 0.0322 -4.5337
Dipole moment in unit cell = 0.0000 -0.0000 -2.6976 D
Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e
siesta: 19 -118085.4857 -118084.9620 -118085.0009 0.0283 -4.5458
Dipole moment in unit cell = 0.0000 -0.0000 -2.7901 D
Electric field for dipole correction = 0.000000 0.000000 0.000771 Ry/Bohr/e
siesta: 20 -118085.4903 -118084.9697 -118085.0074 0.0280 -4.5394
Dipole moment in unit cell = 0.0000 -0.0000 -2.7268 D
Electric field for dipole correction = 0.000000 0.000000 0.000754 Ry/Bohr/e
siesta: 21 -118085.4937 -118085.1265 -118085.1578 0.0401 -4.5295
Dipole moment in unit cell = 0.0000 -0.0000 -2.6916 D
Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e
siesta: 22 -118085.4884 -118085.3967 -118085.4239 0.0269 -4.4765
Dipole moment in unit cell = 0.0000 -0.0000 -2.6765 D
Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e
siesta: 23 -118085.4857 -118085.4034 -118085.4374 0.0234 -4.4778
Dipole moment in unit cell = 0.0000 -0.0000 -2.6760 D
Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e
siesta: 24 -118085.4884 -118085.4094 -118085.4457 0.0321 -4.4853
Dipole moment in unit cell = 0.0000 -0.0000 -2.8023 D
Electric field for dipole correction = 0.000000 0.000000 0.000775 Ry/Bohr/e
siesta: 25 -118085.4816 -118085.4548 -118085.4874 0.0197 -4.4752
Dipole moment in unit cell = 0.0000 -0.0000 -2.7655 D
Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 26 -118085.4831 -118085.4598 -118085.4958 0.0230 -4.4849
Dipole moment in unit cell = 0.0000 -0.0000 -2.7591 D
Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e
siesta: 27 -118085.4833 -118085.4599 -118085.4940 0.0237 -4.4863
Dipole moment in unit cell = 0.0000 -0.0000 -2.6988 D
Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e
siesta: 28 -118085.4753 -118085.4841 -118085.5180 0.0135 -4.5053
Dipole moment in unit cell = 0.0000 -0.0000 -2.6906 D
Electric field for dipole correction = 0.000000 0.000000 0.000744 Ry/Bohr/e
siesta: 29 -118085.4760 -118085.4808 -118085.5217 0.0129 -4.5066
Dipole moment in unit cell = 0.0000 -0.0000 -2.6847 D
Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e
siesta: 30 -118085.4770 -118085.4826 -118085.5226 0.0111 -4.5103
Dipole moment in unit cell = 0.0000 -0.0000 -2.7093 D
Electric field for dipole correction = 0.000000 0.000000 0.000749 Ry/Bohr/e
siesta: 31 -118085.4771 -118085.4805 -118085.5194 0.0108 -4.5064
Dipole moment in unit cell = 0.0000 -0.0000 -2.6883 D
Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e
siesta: 32 -118085.4766 -118085.4766 -118085.5151 0.0098 -4.5134
Dipole moment in unit cell = 0.0000 -0.0000 -2.7256 D
Electric field for dipole correction = 0.000000 0.000000 0.000753 Ry/Bohr/e
siesta: 33 -118085.4758 -118085.4713 -118085.5105 0.0096 -4.5078
Dipole moment in unit cell = 0.0000 -0.0000 -2.7285 D
Electric field for dipole correction = 0.000000 0.000000 0.000754 Ry/Bohr/e
siesta: 34 -118085.4769 -118085.4618 -118085.5016 0.0099 -4.5095
Dipole moment in unit cell = 0.0000 -0.0000 -2.7638 D
Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 35 -118085.4768 -118085.4530 -118085.4915 0.0070 -4.5079
Dipole moment in unit cell = 0.0000 -0.0000 -2.7614 D
Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e
siesta: 36 -118085.4764 -118085.4498 -118085.4882 0.0057 -4.5095
Dipole moment in unit cell = 0.0000 -0.0000 -2.7308 D
Electric field for dipole correction = 0.000000 0.000000 0.000755 Ry/Bohr/e
siesta: 37 -118085.4755 -118085.4539 -118085.4926 0.0050 -4.5147
Dipole moment in unit cell = 0.0000 -0.0000 -2.7776 D
Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e
siesta: 38 -118085.4762 -118085.4660 -118085.5056 0.0016 -4.5083
Dipole moment in unit cell = 0.0000 -0.0000 -2.7758 D
Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e
siesta: 39 -118085.4762 -118085.4663 -118085.5049 0.0011 -4.5087
Dipole moment in unit cell = 0.0000 -0.0000 -2.7762 D
Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e
siesta: 40 -118085.4762 -118085.4679 -118085.5066 0.0011 -4.5089
Dipole moment in unit cell = 0.0000 -0.0000 -2.7641 D
Electric field for dipole correction = 0.000000 0.000000 0.000764 Ry/Bohr/e
siesta: 41 -118085.4762 -118085.4680 -118085.5068 0.0013 -4.5101
Dipole moment in unit cell = 0.0000 -0.0000 -2.7731 D
Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e
siesta: 42 -118085.4763 -118085.4682 -118085.5070 0.0013 -4.5082
Dipole moment in unit cell = 0.0000 -0.0000 -2.7737 D
Electric field for dipole correction = 0.000000 0.000000 0.000767 Ry/Bohr/e
siesta: 43 -118085.4762 -118085.4729 -118085.5115 0.0010 -4.5086
Dipole moment in unit cell = 0.0000 -0.0000 -2.7700 D
Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e
siesta: 44 -118085.4762 -118085.4741 -118085.5128 0.0007 -4.5094
Dipole moment in unit cell = 0.0000 -0.0000 -2.7689 D
Electric field for dipole correction = 0.000000 0.000000 0.000765 Ry/Bohr/e
siesta: 45 -118085.4761 -118085.4760 -118085.5148 0.0003 -4.5094
Dipole moment in unit cell = 0.0000 -0.0000 -2.7692 D
Electric field for dipole correction = 0.000000 0.000000 0.000765 Ry/Bohr/e
siesta: E_KS(eV) = -118085.4759
siesta: Atomic forces (eV/Ang):
1 0.679311 -0.365834 0.930439
2 0.664034 0.398390 0.891921
3 1.198401 1.379000 1.806158
4 -0.812727 -0.331948 0.315736
5 0.279416 0.035091 1.206877
6 0.562147 -1.646266 0.796237
7 0.402509 -0.670887 1.218693
8 -0.705313 0.769362 1.186490
9 -0.442142 -0.358281 1.039436
10 -0.131497 0.793706 0.323290
11 -1.304063 0.032582 0.759780
12 0.045766 0.497846 0.768099
13 -1.732014 -1.237611 -0.217525
14 0.112932 1.916182 0.859294
15 1.120694 0.594100 -0.652032
16 -0.915163 0.232365 0.325754
17 -0.163205 0.151690 0.142570
18 1.114614 -0.165841 0.633007
19 0.596126 -1.555291 -0.151818
20 0.081442 -0.237298 0.161758
21 1.769449 -1.553670 -0.418343
22 -0.186848 -0.267998 0.054586
23 -2.707248 -2.153033 -0.983017
24 0.155140 2.450432 -0.428982
25 -0.088122 -0.079448 0.789090
26 -0.095147 0.048447 -1.022174
27 -0.080964 -0.024469 0.484123
28 -0.000841 -0.011007 0.051819
29 0.097358 -0.009429 -0.345655
30 0.173877 -0.101496 0.180255
31 0.059142 -0.095401 -0.657560
32 0.002223 0.058401 -0.358750
33 0.112107 -0.035878 -0.009503
34 0.092565 0.086403 -0.327399
35 -0.104182 0.012771 0.115960
36 -0.130179 0.153839 0.004720
37 0.082117 -0.323698 -0.005216
38 0.164722 0.297479 -0.005793
39 -0.157257 -0.122638 0.049919
40 -0.014604 0.005434 0.002095
41 0.106200 -0.140135 0.029171
42 -0.177636 -0.057842 -0.103895
43 0.203905 0.145091 -0.215356
44 0.011813 -0.284120 -0.237332
45 -0.250674 0.180455 -0.212982
46 -0.019270 -0.006486 0.001810
47 0.008726 0.229094 -0.104272
48 0.056056 0.004752 -0.050889
49 -0.060719 -0.055050 0.358421
50 -0.063627 -0.000760 0.203277
51 0.058194 0.029898 0.079003
52 0.094058 -0.054667 0.452264
53 0.003683 0.003737 0.154639
54 -0.029760 0.004505 0.494265
55 -0.073968 0.017213 0.499274
56 -0.055352 0.007543 0.581441
57 -0.005680 0.012050 0.374817
58 0.026811 -0.033093 0.472629
59 0.071771 -0.002114 0.585502
60 0.025772 0.025094 0.200095
61 0.064183 0.030423 0.010640
62 0.017748 0.023538 0.020643
63 -0.036931 0.054751 -0.086580
64 0.096654 0.045226 -0.078696
65 -0.018113 0.022443 0.029387
66 -0.107632 0.022250 -0.048329
67 -0.038662 -0.089312 -0.171153
68 -0.067702 0.050490 -0.210153
69 -0.037034 -0.083425 -0.110789
70 0.022256 -0.050909 -0.091448
71 0.078699 -0.019157 -0.187842
72 0.048445 -0.054389 -0.162900
73 -0.012818 0.005511 -0.004938
74 -0.007770 0.003258 -0.014223
75 0.007129 -0.000706 0.013284
76 -0.009844 0.003195 0.034255
77 0.010384 0.002218 -0.019451
78 0.022566 0.005105 0.007954
79 0.009405 0.010776 0.055988
80 0.013481 -0.013111 0.062267
81 0.005216 0.010306 0.025675
82 0.000686 0.003415 0.028722
83 -0.011914 0.000045 0.055632
84 -0.012131 0.001091 0.055224
85 0.003164 0.034038 0.084793
86 -0.006729 0.038525 0.082700
87 -0.011496 0.033229 0.081356
88 -0.010498 0.034342 0.056387
89 0.006108 0.028788 0.071473
90 0.014080 0.034497 0.080460
91 -0.008882 -0.017324 -0.117811
92 -0.011896 -0.010587 -0.120283
93 0.009252 -0.010810 -0.116217
94 0.007712 -0.017735 -0.122770
95 -0.001216 -0.022206 -0.134656
96 0.003394 -0.011916 -0.130645
97 0.002414 0.023769 0.162431
98 0.002678 0.021809 0.165159
99 -0.000597 0.023181 0.159337
100 0.001774 0.021521 0.159899
101 -0.001403 0.022955 0.162627
102 -0.002808 0.021593 0.163900
103 0.000287 -0.019070 0.019991
104 0.000486 -0.019585 0.019842
105 -0.001428 -0.017367 0.023128
106 -0.001647 -0.018887 0.021159
107 0.001634 -0.016735 0.020852
108 0.002251 -0.019077 0.021876
109 0.000206 -0.168713 -0.171391
110 0.000765 -0.167060 -0.173584
111 -0.001474 -0.168379 -0.169857
112 -0.002215 -0.167224 -0.171828
113 0.000334 -0.167855 -0.171325
114 0.000522 -0.168298 -0.170659
115 -0.000890 0.067900 -0.203075
116 -0.001422 0.068998 -0.202700
117 0.001408 0.067754 -0.203797
118 0.000784 0.067705 -0.205265
119 -0.000805 0.065383 -0.205767
120 -0.001110 0.069291 -0.204892
121 -0.000244 0.067143 -0.341734
122 -0.000349 0.066403 -0.339084
123 -0.000288 0.067832 -0.336690
124 -0.000127 0.067367 -0.336164
125 0.000460 0.066397 -0.349940
126 0.000714 0.065062 -0.350796
127 -0.000043 -0.029835 -0.204946
128 -0.000013 -0.030357 -0.207372
129 0.000018 -0.030817 -0.209917
130 -0.000101 -0.030922 -0.209551
131 0.000031 -0.028847 -0.196633
132 0.000015 -0.028821 -0.195781
133 -0.018314 0.022741 -3.312313
134 -0.008707 -0.599946 -4.640520
----------------------------------------
Tot -0.273033 -2.245857 -0.381201
----------------------------------------
Max 4.640520
Res 0.517892 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.640520 constrained
Stress-tensor-Voigt (kbar): -20.83 -20.19 -8.36 0.13 -0.26 -0.27
(Free)E + p*V (eV/cell) -118031.0564
Target enthalpy (eV/cell) -118085.5147
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.739 1.829 -0.026 1.765 1.657 1.771 -0.100 -0.076 -0.106
0.006 0.004 0.004 0.006 0.007
2 6.658 1.848 -0.019 1.723 1.619 1.704 -0.086 -0.073 -0.081
0.005 0.004 0.003 0.004 0.006
3 6.847 1.840 -0.037 1.704 1.923 1.681 -0.084 -0.146 -0.072
0.009 0.008 0.006 0.008 0.008
4 6.780 1.847 -0.031 1.676 1.883 1.676 -0.079 -0.142 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.717 1.837 -0.025 1.740 1.661 1.744 -0.096 -0.076 -0.093
0.007 0.006 0.004 0.004 0.005
6 6.799 1.849 -0.034 1.678 1.885 1.689 -0.074 -0.141 -0.085
0.007 0.007 0.005 0.007 0.007
7 6.841 1.835 -0.035 1.702 1.954 1.659 -0.080 -0.152 -0.076
0.008 0.007 0.004 0.007 0.007
8 6.655 1.846 -0.018 1.732 1.592 1.716 -0.086 -0.067 -0.082
0.005 0.004 0.003 0.005 0.006
9 6.739 1.832 -0.027 1.764 1.645 1.778 -0.099 -0.074 -0.106
0.006 0.004 0.004 0.006 0.007
10 6.788 1.844 -0.031 1.683 1.915 1.652 -0.085 -0.147 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.801 1.855 -0.037 1.691 1.881 1.676 -0.078 -0.140 -0.080
0.007 0.007 0.005 0.007 0.007
12 6.742 1.827 -0.025 1.770 1.660 1.765 -0.108 -0.079 -0.097
0.007 0.007 0.004 0.003 0.006
25 6.789 1.856 -0.038 1.766 1.712 1.764 -0.102 -0.099 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.838 1.860 -0.048 1.784 1.749 1.778 -0.109 -0.104 -0.109
0.007 0.009 0.006 0.009 0.007
27 6.795 1.855 -0.038 1.758 1.749 1.743 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.765 1.758 1.752 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.829 1.859 -0.046 1.784 1.739 1.774 -0.109 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.797 1.857 -0.040 1.765 1.720 1.769 -0.102 -0.100 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.820 1.859 -0.045 1.774 1.739 1.771 -0.107 -0.103 -0.104
0.007 0.008 0.006 0.008 0.006
32 6.825 1.859 -0.046 1.776 1.738 1.779 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.800 1.858 -0.040 1.750 1.770 1.735 -0.099 -0.109 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.825 1.859 -0.046 1.778 1.737 1.777 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.815 1.859 -0.043 1.771 1.746 1.761 -0.105 -0.104 -0.102
0.007 0.008 0.005 0.008 0.006
36 6.804 1.858 -0.041 1.746 1.775 1.739 -0.098 -0.111 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.822 1.855 -0.042 1.768 1.756 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.775 1.755 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.771 1.749 1.769 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
55 6.822 1.855 -0.042 1.765 1.756 1.768 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.818 1.855 -0.041 1.761 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.041 1.761 1.761 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
59 6.817 1.855 -0.041 1.760 1.760 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.771 1.756 1.774 -0.106 -0.105 -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
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.221 0.440 0.192 1.970 1.985 1.975 1.981 1.976 0.006
0.005 0.009 0.006 0.007 0.210 0.238 0.223
14 11.147 0.283 0.284 1.978 1.970 1.955 1.980 1.966 0.007
0.008 0.008 0.006 0.006 0.241 0.232 0.222
15 11.180 0.369 0.227 1.970 1.982 1.974 1.984 1.969 0.006
0.006 0.007 0.004 0.006 0.224 0.238 0.212
16 11.183 0.369 0.223 1.967 1.979 1.968 1.980 1.969 0.007
0.007 0.008 0.005 0.007 0.236 0.237 0.221
17 11.152 0.289 0.289 1.980 1.972 1.963 1.981 1.969 0.005
0.007 0.007 0.005 0.004 0.231 0.232 0.217
18 11.213 0.431 0.193 1.968 1.982 1.972 1.981 1.976 0.006
0.006 0.009 0.007 0.007 0.205 0.235 0.234
19 11.152 0.289 0.285 1.971 1.978 1.963 1.973 1.972 0.005
0.005 0.008 0.007 0.007 0.228 0.232 0.228
20 11.157 0.299 0.283 1.971 1.979 1.964 1.975 1.977 0.004
0.006 0.007 0.007 0.005 0.220 0.231 0.228
21 11.157 0.333 0.235 1.966 1.982 1.971 1.980 1.969 0.007
0.005 0.007 0.005 0.008 0.230 0.232 0.227
22 11.151 0.296 0.284 1.971 1.978 1.963 1.974 1.976 0.005
0.006 0.007 0.007 0.006 0.220 0.230 0.226
23 11.152 0.279 0.295 1.970 1.979 1.966 1.971 1.970 0.005
0.005 0.008 0.008 0.006 0.228 0.234 0.227
24 11.164 0.340 0.233 1.967 1.979 1.971 1.984 1.967 0.007
0.006 0.007 0.004 0.007 0.227 0.232 0.232
37 11.197 0.381 0.211 1.976 1.979 1.974 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.230
38 11.166 0.338 0.232 1.975 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.230
39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.195 0.382 0.211 1.976 1.980 1.975 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.228
41 11.174 0.343 0.230 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
42 11.183 0.362 0.220 1.976 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
43 11.188 0.364 0.221 1.977 1.980 1.974 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.233
44 11.189 0.361 0.225 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.228 0.233
45 11.191 0.364 0.224 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.235
46 11.180 0.348 0.229 1.977 1.979 1.972 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.231
47 11.193 0.366 0.222 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.234
48 11.190 0.368 0.220 1.976 1.980 1.975 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
63 11.172 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
64 11.166 0.322 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
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 0.232
67 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.228
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 0.231 0.230
69 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 0.231 0.229 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 0.229 0.229
71 11.173 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 0.230 0.229
72 11.172 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.228
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 0.233 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 0.232
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 0.233 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 0.232
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 1.978 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 0.228 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 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.120 0.721 0.025 0.242 0.242 0.247 0.086 0.051 0.085
0.107 0.067 0.076 0.065 0.106
134 2.399 1.150 0.008 0.236 0.303 0.245 0.056 0.040 0.051
0.074 0.052 0.060 0.053 0.071
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0314
* Maximum dynamic memory allocated = 303 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.45507639 0.43226262 0.38287311 1 1 O
0.50061422 0.92561480 0.38134844 1 2 O
0.98599080 0.16918377 0.37696643 1 3 O
0.98446911 0.66836973 0.37594547 1 4 O
0.65029571 0.14578193 0.38284951 1 5 O
0.65048655 0.66761253 0.37627507 1 6 O
0.81783537 0.41534399 0.37699195 1 7 O
0.80034526 0.93060476 0.37982928 1 8 O
0.18100722 0.43351637 0.38287508 1 9 O
0.15181596 0.91757644 0.37635949 1 10 O
0.31774426 0.16914740 0.37832773 1 11 O
0.31830018 0.64062386 0.38411844 1 12 O
0.65969275 0.33826348 0.36800601 2 13 Zn
0.65193978 0.81941111 0.36210073 2 14 Zn
0.97492077 0.32930757 0.36854130 2 15 Zn
0.99271314 0.83172652 0.36560389 2 16 Zn
0.31710446 0.32106225 0.36257082 2 17 Zn
0.30914246 0.83126860 0.36709956 2 18 Zn
0.47356810 0.09913378 0.36370275 2 19 Zn
0.49405930 0.59115931 0.36219356 2 20 Zn
0.14400101 0.08974969 0.36788168 2 21 Zn
0.14127243 0.59134142 0.36225372 2 22 Zn
0.83177953 0.10668387 0.36300578 2 23 Zn
0.81765772 0.57399887 0.36780158 2 24 Zn
0.64846958 0.32879118 0.32425627 1 25 O
0.65058748 0.83016276 0.32268265 1 26 O
0.98658185 0.33064126 0.32371179 1 27 O
0.98319348 0.83014292 0.32291873 1 28 O
0.31783781 0.33031589 0.32249532 1 29 O
0.31931598 0.82688561 0.32470326 1 30 O
0.48502644 0.08083088 0.32378512 1 31 O
0.48239197 0.57986695 0.32213111 1 32 O
0.15120939 0.08102777 0.32342365 1 33 O
0.15333248 0.57982678 0.32211803 1 34 O
0.81670552 0.08139023 0.32199837 1 35 O
0.81756252 0.57889273 0.32329007 1 36 O
0.81817115 0.41372073 0.30949710 2 37 Zn
0.81760370 0.91184251 0.30896133 2 38 Zn
0.15042508 0.41233816 0.30858491 2 39 Zn
0.15139215 0.91364254 0.30974687 2 40 Zn
0.48454801 0.41259217 0.30855745 2 41 Zn
0.48405009 0.91326464 0.30933850 2 42 Zn
0.64927084 0.16258485 0.30817431 2 43 Zn
0.65378057 0.66299221 0.30882063 2 44 Zn
0.31733975 0.16078481 0.30879035 2 45 Zn
0.31762821 0.66420034 0.30729974 2 46 Zn
0.98654253 0.16280060 0.30878303 2 47 Zn
0.98158007 0.66285055 0.30897047 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31744911 0.50078719 0.40004662 4 133 Al
0.65601260 0.00726269 0.40521713 4 134 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 -9.2639 D
Electric field for dipole correction = 0.000000 0.000000 0.002561 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.7346 -118086.6454 -118086.6842 0.5175 -4.0491
Dipole moment in unit cell = 0.0000 0.0000 27.0703 D
Electric field for dipole correction = 0.000000 -0.000000 -0.007482 Ry/Bohr/e
siesta: 2 -118177.4252 -118080.9591 -118080.9592 2.3632 -1.2273
Dipole moment in unit cell = 0.0000 -0.0000 -8.2543 D
Electric field for dipole correction = 0.000000 0.000000 0.002282 Ry/Bohr/e
siesta: 3 -118087.3628 -118086.6448 -118086.8262 0.4648 -4.0507
Dipole moment in unit cell = 0.0000 -0.0000 -3.2489 D
Electric field for dipole correction = 0.000000 0.000000 0.000898 Ry/Bohr/e
siesta: 4 -118086.3693 -118086.4226 -118086.4226 0.1375 -4.4429
Dipole moment in unit cell = 0.0000 -0.0000 -3.9695 D
Electric field for dipole correction = 0.000000 0.000000 0.001097 Ry/Bohr/e
siesta: 5 -118086.4166 -118086.4781 -118086.5007 0.1683 -4.3802
Dipole moment in unit cell = 0.0000 -0.0000 -3.9770 D
Electric field for dipole correction = 0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 6 -118086.4170 -118086.4789 -118086.4822 0.1694 -4.3794
Dipole moment in unit cell = 0.0000 -0.0000 -2.5043 D
Electric field for dipole correction = 0.000000 0.000000 0.000692 Ry/Bohr/e
siesta: 7 -118086.3217 -118086.4030 -118086.4062 0.1754 -4.4942
Dipole moment in unit cell = 0.0000 -0.0000 -2.4882 D
Electric field for dipole correction = 0.000000 0.000000 0.000688 Ry/Bohr/e
siesta: 8 -118086.3226 -118086.4019 -118086.4670 0.1849 -4.4949
Dipole moment in unit cell = 0.0000 -0.0000 -2.4795 D
Electric field for dipole correction = 0.000000 0.000000 0.000685 Ry/Bohr/e
siesta: 9 -118086.3233 -118086.4011 -118086.4679 0.1948 -4.4951
Dipole moment in unit cell = 0.0000 -0.0000 -2.4432 D
Electric field for dipole correction = 0.000000 0.000000 0.000675 Ry/Bohr/e
siesta: 10 -118086.3166 -118086.3988 -118086.4672 0.1076 -4.5026
Dipole moment in unit cell = 0.0000 -0.0000 -2.5257 D
Electric field for dipole correction = 0.000000 0.000000 0.000698 Ry/Bohr/e
siesta: 11 -118086.3444 -118086.3944 -118086.4484 0.0977 -4.4880
Dipole moment in unit cell = 0.0000 -0.0000 -2.3734 D
Electric field for dipole correction = 0.000000 0.000000 0.000656 Ry/Bohr/e
siesta: 12 -118086.3498 -118086.3756 -118086.3839 0.0900 -4.4840
Dipole moment in unit cell = 0.0000 -0.0000 -2.4776 D
Electric field for dipole correction = 0.000000 0.000000 0.000685 Ry/Bohr/e
siesta: 13 -118086.3539 -118086.3621 -118086.3706 0.0929 -4.4729
Dipole moment in unit cell = 0.0000 -0.0000 -2.6742 D
Electric field for dipole correction = 0.000000 0.000000 0.000739 Ry/Bohr/e
siesta: 14 -118086.3498 -118086.3175 -118086.3234 0.0701 -4.4573
Dipole moment in unit cell = 0.0000 -0.0000 -2.7125 D
Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e
siesta: 15 -118086.3486 -118086.3151 -118086.3210 0.0681 -4.4545
Dipole moment in unit cell = 0.0000 -0.0000 -2.7789 D
Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e
siesta: 16 -118086.3363 -118086.3154 -118086.3216 0.0580 -4.4502
Dipole moment in unit cell = 0.0000 -0.0000 -2.7186 D
Electric field for dipole correction = 0.000000 0.000000 0.000751 Ry/Bohr/e
siesta: 17 -118086.3271 -118086.3083 -118086.3170 0.0336 -4.4540
Dipole moment in unit cell = 0.0000 -0.0000 -2.7245 D
Electric field for dipole correction = 0.000000 0.000000 0.000753 Ry/Bohr/e
siesta: 18 -118086.3273 -118086.3078 -118086.3216 0.0338 -4.4533
Dipole moment in unit cell = 0.0000 -0.0000 -2.6692 D
Electric field for dipole correction = 0.000000 0.000000 0.000738 Ry/Bohr/e
siesta: 19 -118086.3267 -118086.3136 -118086.3273 0.0326 -4.4642
Dipole moment in unit cell = 0.0000 -0.0000 -2.6519 D
Electric field for dipole correction = 0.000000 0.000000 0.000733 Ry/Bohr/e
siesta: 20 -118086.3229 -118086.3161 -118086.3300 0.0210 -4.4708
Dipole moment in unit cell = 0.0000 -0.0000 -2.6565 D
Electric field for dipole correction = 0.000000 0.000000 0.000734 Ry/Bohr/e
siesta: 21 -118086.3234 -118086.3193 -118086.3362 0.0227 -4.4704
Dipole moment in unit cell = 0.0000 -0.0000 -2.5892 D
Electric field for dipole correction = 0.000000 0.000000 0.000716 Ry/Bohr/e
siesta: 22 -118086.3161 -118086.3329 -118086.3492 0.0075 -4.4778
Dipole moment in unit cell = 0.0000 -0.0000 -2.6136 D
Electric field for dipole correction = 0.000000 0.000000 0.000722 Ry/Bohr/e
siesta: 23 -118086.3169 -118086.3333 -118086.3564 0.0081 -4.4737
Dipole moment in unit cell = 0.0000 -0.0000 -2.6141 D
Electric field for dipole correction = 0.000000 0.000000 0.000723 Ry/Bohr/e
siesta: 24 -118086.3182 -118086.3303 -118086.3525 0.0030 -4.4740
Dipole moment in unit cell = 0.0000 -0.0000 -2.6093 D
Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e
siesta: 25 -118086.3159 -118086.3356 -118086.3565 0.0124 -4.4724
Dipole moment in unit cell = 0.0000 -0.0000 -2.6225 D
Electric field for dipole correction = 0.000000 0.000000 0.000725 Ry/Bohr/e
siesta: 26 -118086.3167 -118086.3295 -118086.3527 0.0026 -4.4705
Dipole moment in unit cell = 0.0000 -0.0000 -2.6285 D
Electric field for dipole correction = 0.000000 0.000000 0.000727 Ry/Bohr/e
siesta: 27 -118086.3174 -118086.3306 -118086.3528 0.0022 -4.4701
Dipole moment in unit cell = 0.0000 -0.0000 -2.6161 D
Electric field for dipole correction = 0.000000 0.000000 0.000723 Ry/Bohr/e
siesta: 28 -118086.3172 -118086.3327 -118086.3542 0.0025 -4.4719
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: 29 -118086.3168 -118086.3335 -118086.3554 0.0039 -4.4706
Dipole moment in unit cell = 0.0000 -0.0000 -2.6024 D
Electric field for dipole correction = 0.000000 0.000000 0.000719 Ry/Bohr/e
siesta: 30 -118086.3170 -118086.3291 -118086.3513 0.0018 -4.4723
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: 31 -118086.3174 -118086.3280 -118086.3500 0.0018 -4.4722
Dipole moment in unit cell = 0.0000 -0.0000 -2.6047 D
Electric field for dipole correction = 0.000000 0.000000 0.000720 Ry/Bohr/e
siesta: 32 -118086.3173 -118086.3254 -118086.3469 0.0009 -4.4728
Dipole moment in unit cell = 0.0000 -0.0000 -2.6087 D
Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e
siesta: 33 -118086.3172 -118086.3250 -118086.3467 0.0009 -4.4725
Dipole moment in unit cell = 0.0000 -0.0000 -2.6071 D
Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e
siesta: 34 -118086.3173 -118086.3237 -118086.3455 0.0005 -4.4731
Dipole moment in unit cell = 0.0000 -0.0000 -2.6080 D
Electric field for dipole correction = 0.000000 0.000000 0.000721 Ry/Bohr/e
siesta: 35 -118086.3173 -118086.3236 -118086.3453 0.0005 -4.4729
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: E_KS(eV) = -118086.3220
siesta: Atomic forces (eV/Ang):
1 1.680380 -0.921204 0.235476
2 0.707996 0.447685 0.893308
3 0.628674 0.926640 1.691046
4 -0.747663 -0.255167 0.330062
5 0.241744 0.462144 0.976512
6 0.525296 -1.190147 0.719194
7 0.232971 -0.452407 1.238676
8 -0.716920 0.661020 1.214365
9 -1.577571 -0.934013 0.269516
10 -0.097686 0.624354 0.312026
11 -0.912421 -0.102122 0.694688
12 0.049057 1.650077 0.120788
13 -1.830508 -1.062465 -0.374701
14 0.092802 1.725394 1.032490
15 1.352867 0.821583 -0.707597
16 -0.815395 0.184295 0.350308
17 -0.149693 0.271242 0.235881
18 1.016680 -0.171754 0.679758
19 0.494965 -1.471880 0.231424
20 -0.077863 -0.282799 0.209478
21 1.733874 -1.534304 -0.423757
22 -0.067866 -0.283201 0.143339
23 -2.201453 -2.087709 -0.701007
24 0.164580 2.329097 -0.395032
25 -0.070427 -0.116422 0.812452
26 -0.082391 0.071467 -1.021551
27 -0.108587 -0.044458 0.470402
28 -0.001147 0.003042 0.056799
29 0.099973 -0.022933 -0.390674
30 0.174605 -0.076033 0.193373
31 0.098424 -0.098536 -0.744887
32 0.008223 0.050976 -0.408349
33 0.093850 -0.029799 -0.020930
34 0.080041 0.079510 -0.380008
35 -0.109053 0.035377 0.120621
36 -0.128146 0.114927 -0.001764
37 0.065592 -0.318742 0.013764
38 0.190560 0.245296 -0.044061
39 -0.150373 -0.101086 0.054843
40 -0.006342 -0.027547 0.007649
41 0.100997 -0.121799 0.029916
42 -0.213897 -0.095368 -0.130600
43 0.195901 0.179584 -0.280099
44 -0.008929 -0.280380 -0.268963
45 -0.255218 0.211621 -0.269473
46 -0.022744 -0.013820 0.032750
47 0.037092 0.239371 -0.111512
48 0.069739 0.006756 -0.060608
49 -0.072405 -0.068294 0.387257
50 -0.070766 0.013409 0.205608
51 0.061937 0.026990 0.075956
52 0.103131 -0.059249 0.471926
53 0.011409 -0.002627 0.162384
54 -0.032178 0.011212 0.503509
55 -0.075045 0.019122 0.526041
56 -0.062934 0.010206 0.585734
57 -0.015352 0.010685 0.402181
58 0.029122 -0.032201 0.477863
59 0.083173 -0.000856 0.596384
60 0.030151 0.031164 0.200182
61 0.077807 0.024226 -0.022086
62 0.023223 0.028566 0.005248
63 -0.047785 0.052895 -0.118615
64 0.101083 0.051937 -0.100709
65 -0.020916 0.017036 0.011084
66 -0.117118 0.024599 -0.065307
67 -0.045734 -0.089204 -0.194677
68 -0.077774 0.050552 -0.236354
69 -0.036353 -0.082995 -0.131858
70 0.026203 -0.058080 -0.107540
71 0.085391 -0.007640 -0.220304
72 0.054418 -0.061644 -0.185499
73 -0.015563 0.006928 0.009835
74 -0.009341 0.001380 -0.004781
75 0.008889 -0.000017 0.031075
76 -0.010444 0.001410 0.048125
77 0.011362 0.003163 -0.007207
78 0.024624 0.003940 0.018376
79 0.011277 0.010423 0.070184
80 0.015660 -0.012426 0.074575
81 0.004885 0.009858 0.037021
82 -0.000121 0.005300 0.037672
83 -0.013519 -0.002161 0.071686
84 -0.013668 0.002871 0.068378
85 0.003921 0.034698 0.077573
86 -0.007029 0.038898 0.077985
87 -0.013646 0.033094 0.072995
88 -0.011974 0.034229 0.048820
89 0.007519 0.028641 0.060541
90 0.015893 0.033883 0.073788
91 -0.010185 -0.015911 -0.124388
92 -0.013300 -0.011112 -0.126049
93 0.011048 -0.008671 -0.123019
94 0.009377 -0.019036 -0.129233
95 -0.001767 -0.021405 -0.143039
96 0.003233 -0.013832 -0.138757
97 0.002911 0.023849 0.165917
98 0.003076 0.021793 0.168051
99 -0.000694 0.023175 0.161954
100 0.001817 0.021465 0.161933
101 -0.001737 0.023064 0.166168
102 -0.003253 0.021684 0.166697
103 -0.000085 -0.019804 0.022573
104 0.000187 -0.019767 0.022341
105 -0.001371 -0.018019 0.026541
106 -0.001583 -0.019013 0.024202
107 0.001946 -0.017430 0.023541
108 0.002586 -0.019348 0.024152
109 0.000190 -0.168109 -0.172653
110 0.000799 -0.166102 -0.174504
111 -0.001849 -0.168008 -0.170667
112 -0.002563 -0.166495 -0.172428
113 0.000645 -0.167406 -0.172286
114 0.000832 -0.167647 -0.171143
115 -0.000942 0.067513 -0.203483
116 -0.001371 0.068617 -0.202864
117 0.001728 0.067507 -0.204638
118 0.000970 0.067425 -0.205842
119 -0.001075 0.065144 -0.206553
120 -0.001406 0.069088 -0.205452
121 -0.000247 0.067119 -0.341226
122 -0.000357 0.066379 -0.338709
123 -0.000395 0.067771 -0.336291
124 -0.000219 0.067338 -0.335843
125 0.000573 0.066335 -0.349518
126 0.000812 0.065018 -0.350475
127 -0.000051 -0.029833 -0.205218
128 -0.000011 -0.030344 -0.207668
129 0.000010 -0.030838 -0.210212
130 -0.000107 -0.030930 -0.209854
131 0.000051 -0.028871 -0.196910
132 0.000030 -0.028832 -0.196085
133 0.088406 0.067220 -1.518202
134 -0.098657 -1.108428 -4.710844
----------------------------------------
Tot -0.205995 -2.098402 -0.689602
----------------------------------------
Max 4.710844
Res 0.493008 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.710844 constrained
Stress-tensor-Voigt (kbar): -21.63 -21.10 -9.11 0.21 -0.17 -0.19
(Free)E + p*V (eV/cell) -118029.1597
Target enthalpy (eV/cell) -118086.3437
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.772 1.827 -0.030 1.773 1.683 1.794 -0.105 -0.081 -0.116
0.006 0.004 0.004 0.006 0.006
2 6.657 1.840 -0.016 1.726 1.615 1.710 -0.087 -0.071 -0.082
0.005 0.004 0.003 0.005 0.006
3 6.846 1.841 -0.038 1.701 1.925 1.683 -0.082 -0.147 -0.074
0.008 0.008 0.006 0.008 0.008
4 6.788 1.847 -0.032 1.674 1.894 1.677 -0.079 -0.143 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.734 1.831 -0.026 1.764 1.664 1.752 -0.104 -0.077 -0.096
0.007 0.007 0.005 0.004 0.005
6 6.803 1.850 -0.035 1.676 1.890 1.689 -0.075 -0.141 -0.084
0.006 0.007 0.005 0.007 0.007
7 6.842 1.834 -0.035 1.703 1.957 1.656 -0.081 -0.152 -0.075
0.009 0.007 0.004 0.007 0.007
8 6.660 1.838 -0.016 1.735 1.589 1.728 -0.087 -0.066 -0.085
0.005 0.004 0.003 0.005 0.006
9 6.776 1.831 -0.031 1.773 1.671 1.804 -0.104 -0.079 -0.117
0.006 0.004 0.004 0.007 0.007
10 6.795 1.843 -0.032 1.683 1.928 1.649 -0.084 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.801 1.857 -0.038 1.692 1.880 1.674 -0.078 -0.140 -0.081
0.007 0.007 0.006 0.007 0.007
12 6.772 1.824 -0.028 1.801 1.682 1.766 -0.122 -0.082 -0.098
0.007 0.008 0.004 0.003 0.005
25 6.786 1.856 -0.038 1.767 1.705 1.766 -0.102 -0.097 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.842 1.861 -0.049 1.786 1.750 1.780 -0.110 -0.104 -0.109
0.007 0.009 0.006 0.009 0.007
27 6.794 1.855 -0.038 1.758 1.750 1.742 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.765 1.762 1.751 -0.103 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.830 1.859 -0.046 1.785 1.740 1.774 -0.110 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.796 1.857 -0.040 1.766 1.716 1.771 -0.103 -0.099 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.825 1.859 -0.046 1.778 1.737 1.776 -0.108 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
32 6.827 1.859 -0.046 1.777 1.738 1.781 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.802 1.858 -0.041 1.751 1.773 1.734 -0.099 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.827 1.859 -0.046 1.778 1.739 1.778 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.817 1.859 -0.044 1.773 1.743 1.765 -0.106 -0.103 -0.103
0.007 0.008 0.005 0.008 0.007
36 6.806 1.858 -0.042 1.746 1.777 1.739 -0.098 -0.111 -0.098
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.769 1.755 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.828 1.854 -0.042 1.773 1.756 1.770 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.772 1.749 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.766 1.755 1.769 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.819 1.855 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.041 1.761 1.761 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.818 1.855 -0.042 1.761 1.760 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.771 1.755 1.775 -0.107 -0.105 -0.107
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 -0.106
0.007 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
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 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.767 1.747 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
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 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.224 0.445 0.191 1.969 1.985 1.975 1.981 1.976 0.006
0.005 0.009 0.007 0.007 0.208 0.238 0.223
14 11.152 0.294 0.280 1.980 1.971 1.958 1.980 1.967 0.006
0.008 0.008 0.006 0.006 0.239 0.230 0.220
15 11.176 0.364 0.234 1.969 1.982 1.974 1.984 1.968 0.006
0.006 0.007 0.004 0.006 0.223 0.239 0.211
16 11.189 0.375 0.221 1.968 1.979 1.971 1.981 1.970 0.007
0.006 0.008 0.005 0.007 0.235 0.237 0.218
17 11.153 0.292 0.289 1.981 1.972 1.966 1.981 1.968 0.005
0.007 0.007 0.005 0.004 0.228 0.231 0.216
18 11.218 0.440 0.190 1.968 1.983 1.973 1.981 1.977 0.006
0.006 0.009 0.007 0.007 0.205 0.235 0.232
19 11.155 0.297 0.283 1.972 1.978 1.963 1.973 1.974 0.005
0.005 0.008 0.007 0.006 0.227 0.231 0.226
20 11.158 0.302 0.284 1.972 1.979 1.966 1.975 1.977 0.004
0.006 0.007 0.007 0.005 0.219 0.230 0.226
21 11.155 0.328 0.237 1.966 1.982 1.971 1.980 1.971 0.007
0.004 0.007 0.005 0.007 0.231 0.233 0.227
22 11.151 0.299 0.284 1.971 1.979 1.966 1.974 1.977 0.004
0.006 0.007 0.007 0.005 0.219 0.230 0.223
23 11.153 0.285 0.293 1.971 1.979 1.967 1.972 1.971 0.005
0.005 0.008 0.008 0.006 0.227 0.233 0.224
24 11.162 0.335 0.234 1.969 1.980 1.971 1.984 1.968 0.007
0.005 0.007 0.003 0.007 0.226 0.232 0.233
37 11.200 0.385 0.209 1.977 1.980 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.234 0.228 0.230
38 11.166 0.337 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.227 0.230
39 11.171 0.337 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.198 0.385 0.209 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.228
41 11.175 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.230
42 11.182 0.360 0.221 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
44 11.189 0.359 0.226 1.976 1.980 1.975 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.228 0.233
45 11.191 0.362 0.225 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.234
46 11.180 0.348 0.229 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.231
47 11.195 0.368 0.221 1.976 1.980 1.975 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.228 0.233
48 11.191 0.369 0.219 1.976 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
61 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.172 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
64 11.166 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 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.233
66 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 0.230 0.229 0.232
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 0.229 0.228
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 0.231 0.229
69 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 0.231 0.229 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 0.231 0.229 0.229
71 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 0.229
72 11.172 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 0.229 0.228
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 0.233 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 0.232
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 0.233 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 0.228 0.229 0.228
92 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 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 0.228 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 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.196 1.975 1.979 1.977 1.981 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.007 0.555 0.034 0.238 0.228 0.243 0.087 0.059 0.086
0.121 0.080 0.080 0.075 0.120
134 2.311 1.001 0.013 0.240 0.284 0.253 0.067 0.042 0.067
0.086 0.055 0.065 0.057 0.083
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 308 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.45268041 0.43339753 0.38366759 1 1 O
0.50343302 0.92695258 0.38222063 1 2 O
0.98773460 0.16992132 0.37695748 1 3 O
0.98385360 0.66815939 0.37605097 1 4 O
0.64993748 0.14231563 0.38352192 1 5 O
0.65083119 0.66633091 0.37650268 1 6 O
0.81819237 0.41544775 0.37684703 1 7 O
0.79737648 0.93251677 0.38078318 1 8 O
0.18369261 0.43482904 0.38368364 1 9 O
0.15177705 0.91811727 0.37645116 1 10 O
0.31664703 0.16930053 0.37854275 1 11 O
0.31841827 0.63803249 0.38491712 1 12 O
0.66056112 0.33739867 0.36827779 2 13 Zn
0.65217375 0.81854034 0.36172321 2 14 Zn
0.97342963 0.32854624 0.36881296 2 15 Zn
0.99307705 0.83131506 0.36561197 2 16 Zn
0.31688664 0.32004831 0.36240224 2 17 Zn
0.30890328 0.83126775 0.36711081 2 18 Zn
0.47249213 0.09971583 0.36310988 2 19 Zn
0.49525464 0.59143528 0.36200830 2 20 Zn
0.14460638 0.08905714 0.36781534 2 21 Zn
0.13997090 0.59162057 0.36205687 2 22 Zn
0.83145500 0.10783878 0.36273113 2 23 Zn
0.81778620 0.57500178 0.36772552 2 24 Zn
0.64813792 0.32861606 0.32449568 1 25 O
0.65050171 0.83030324 0.32251263 1 26 O
0.98672018 0.33075250 0.32382229 1 27 O
0.98297490 0.83022118 0.32295646 1 28 O
0.31794143 0.33045823 0.32249876 1 29 O
0.31967764 0.82670314 0.32484575 1 30 O
0.48505477 0.08067959 0.32368578 1 31 O
0.48224354 0.57983700 0.32212934 1 32 O
0.15141822 0.08096559 0.32338446 1 33 O
0.15359405 0.57981883 0.32211608 1 34 O
0.81649411 0.08129436 0.32205542 1 35 O
0.81745895 0.57905221 0.32324597 1 36 O
0.81830220 0.41367548 0.30950027 2 37 Zn
0.81772807 0.91196513 0.30889426 2 38 Zn
0.15027581 0.41224073 0.30852673 2 39 Zn
0.15127301 0.91372536 0.30974119 2 40 Zn
0.48459769 0.41251928 0.30848973 2 41 Zn
0.48401020 0.91323977 0.30925493 2 42 Zn
0.64939092 0.16260726 0.30808438 2 43 Zn
0.65396654 0.66282195 0.30876794 2 44 Zn
0.31707839 0.16081574 0.30873107 2 45 Zn
0.31760270 0.66419158 0.30723067 2 46 Zn
0.98664660 0.16292457 0.30878237 2 47 Zn
0.98145646 0.66287467 0.30894974 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31740410 0.50078437 0.39797585 4 133 Al
0.65646029 0.00756848 0.40358753 4 134 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 -9.0270 D
Electric field for dipole correction = 0.000000 0.000000 0.002495 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118087.6213 -118086.9407 -118086.9624 0.4144 -4.0751
Dipole moment in unit cell = 0.0000 0.0000 21.0893 D
Electric field for dipole correction = 0.000000 -0.000000 -0.005829 Ry/Bohr/e
siesta: 2 -118137.8334 -118082.9835 -118082.9836 1.6735 -1.8886
Dipole moment in unit cell = 0.0000 -0.0000 -7.9089 D
Electric field for dipole correction = 0.000000 0.000000 0.002186 Ry/Bohr/e
siesta: 3 -118087.2946 -118086.9415 -118087.0369 0.3661 -4.0816
Dipole moment in unit cell = 0.0000 -0.0000 -3.5548 D
Electric field for dipole correction = 0.000000 0.000000 0.000983 Ry/Bohr/e
siesta: 4 -118086.6440 -118086.7761 -118086.7761 0.1322 -4.3801
Dipole moment in unit cell = 0.0000 -0.0000 -3.8374 D
Electric field for dipole correction = 0.000000 0.000000 0.001061 Ry/Bohr/e
siesta: 5 -118086.6485 -118086.7949 -118086.7950 0.1499 -4.3534
Dipole moment in unit cell = 0.0000 -0.0000 -2.8324 D
Electric field for dipole correction = 0.000000 0.000000 0.000783 Ry/Bohr/e
siesta: 6 -118086.5797 -118086.7065 -118086.7065 0.0590 -4.4155
Dipole moment in unit cell = 0.0000 -0.0000 -2.9444 D
Electric field for dipole correction = 0.000000 0.000000 0.000814 Ry/Bohr/e
siesta: 7 -118086.5840 -118086.7108 -118086.7222 0.0573 -4.4003
Dipole moment in unit cell = 0.0000 -0.0000 -3.0692 D
Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 8 -118086.5862 -118086.7087 -118086.7192 0.0599 -4.3997
Dipole moment in unit cell = 0.0000 -0.0000 -2.7214 D
Electric field for dipole correction = 0.000000 0.000000 0.000752 Ry/Bohr/e
siesta: 9 -118086.5877 -118086.6267 -118086.6297 0.0258 -4.4350
Dipole moment in unit cell = 0.0000 -0.0000 -2.6488 D
Electric field for dipole correction = 0.000000 0.000000 0.000732 Ry/Bohr/e
siesta: 10 -118086.5908 -118086.5996 -118086.6018 0.0257 -4.4360
Dipole moment in unit cell = 0.0000 -0.0000 -2.6437 D
Electric field for dipole correction = 0.000000 0.000000 0.000731 Ry/Bohr/e
siesta: 11 -118086.5859 -118086.5909 -118086.5921 0.0187 -4.4364
Dipole moment in unit cell = 0.0000 -0.0000 -2.7716 D
Electric field for dipole correction = 0.000000 0.000000 0.000766 Ry/Bohr/e
siesta: 12 -118086.5789 -118086.5797 -118086.5814 0.0086 -4.4117
Dipole moment in unit cell = 0.0000 -0.0000 -2.7618 D
Electric field for dipole correction = 0.000000 0.000000 0.000763 Ry/Bohr/e
siesta: 13 -118086.5787 -118086.5788 -118086.5821 0.0079 -4.4137
Dipole moment in unit cell = 0.0000 -0.0000 -2.7197 D
Electric field for dipole correction = 0.000000 0.000000 0.000752 Ry/Bohr/e
siesta: 14 -118086.5773 -118086.5763 -118086.5796 0.0043 -4.4292
Dipole moment in unit cell = 0.0000 -0.0000 -2.7314 D
Electric field for dipole correction = 0.000000 0.000000 0.000755 Ry/Bohr/e
siesta: 15 -118086.5773 -118086.5776 -118086.5817 0.0036 -4.4280
Dipole moment in unit cell = 0.0000 -0.0000 -2.7360 D
Electric field for dipole correction = 0.000000 0.000000 0.000756 Ry/Bohr/e
siesta: 16 -118086.5767 -118086.5781 -118086.5822 0.0020 -4.4261
Dipole moment in unit cell = 0.0000 -0.0000 -2.7474 D
Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e
siesta: 17 -118086.5768 -118086.5795 -118086.5839 0.0015 -4.4247
Dipole moment in unit cell = 0.0000 -0.0000 -2.7531 D
Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e
siesta: 18 -118086.5767 -118086.5800 -118086.5843 0.0011 -4.4240
Dipole moment in unit cell = 0.0000 -0.0000 -2.7493 D
Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e
siesta: 19 -118086.5766 -118086.5789 -118086.5832 0.0005 -4.4222
Dipole moment in unit cell = 0.0000 -0.0000 -2.7471 D
Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e
siesta: E_KS(eV) = -118086.5785
siesta: Atomic forces (eV/Ang):
1 3.328724 -1.842401 -0.689007
2 0.621701 0.446516 0.795623
3 0.154181 0.453399 1.579511
4 -0.681234 -0.159870 0.335687
5 0.178904 1.403997 0.572746
6 0.494173 -0.756043 0.638962
7 0.052447 -0.219141 1.246161
8 -0.463949 0.489182 1.051659
9 -3.430534 -1.917671 -0.779566
10 -0.072013 0.453414 0.297606
11 -0.536913 -0.245657 0.613714
12 0.073592 3.423190 -0.838047
13 -1.985284 -0.856895 -0.443268
14 0.072218 1.573041 1.367328
15 1.681383 1.105509 -0.699946
16 -0.714386 0.136336 0.377489
17 -0.175680 0.487895 0.337758
18 0.915812 -0.231146 0.731219
19 0.388716 -1.370304 0.795895
20 -0.313594 -0.322383 0.320228
21 1.703174 -1.447114 -0.413401
22 0.100889 -0.281009 0.294328
23 -1.730770 -2.025627 -0.473231
24 0.187777 2.217208 -0.349233
25 -0.050353 -0.154997 0.816916
26 -0.068160 0.093047 -1.026161
27 -0.138571 -0.070292 0.434186
28 -0.001637 0.020937 0.048692
29 0.101165 -0.042729 -0.455882
30 0.173236 -0.042765 0.189284
31 0.138639 -0.105415 -0.872676
32 0.020182 0.046240 -0.477292
33 0.074978 -0.024239 -0.032122
34 0.068529 0.070045 -0.458731
35 -0.115913 0.053069 0.111910
36 -0.128766 0.077707 -0.015159
37 0.055485 -0.311738 0.038571
38 0.222671 0.192988 -0.073958
39 -0.146552 -0.082016 0.095381
40 0.007018 -0.075984 0.014119
41 0.105929 -0.103489 0.077985
42 -0.249850 -0.139491 -0.139922
43 0.194558 0.230273 -0.327075
44 -0.033280 -0.276820 -0.294283
45 -0.256304 0.242309 -0.282719
46 -0.020647 -0.014287 0.075967
47 0.059036 0.245018 -0.118063
48 0.090610 0.014900 -0.064417
49 -0.083260 -0.081367 0.411166
50 -0.078407 0.027629 0.205215
51 0.066644 0.023319 0.070298
52 0.112053 -0.062484 0.488438
53 0.017915 -0.009042 0.166847
54 -0.034046 0.018444 0.509274
55 -0.076456 0.019988 0.547881
56 -0.070411 0.013641 0.587145
57 -0.023941 0.008329 0.427166
58 0.031562 -0.031396 0.480054
59 0.093884 0.000663 0.605654
60 0.034889 0.037109 0.196307
61 0.091084 0.018424 -0.053608
62 0.028643 0.032737 -0.009227
63 -0.057595 0.050744 -0.149477
64 0.105537 0.059049 -0.122658
65 -0.024590 0.011214 -0.007364
66 -0.126712 0.027841 -0.082246
67 -0.052710 -0.088541 -0.218782
68 -0.087957 0.050501 -0.261120
69 -0.037035 -0.082352 -0.152309
70 0.030532 -0.065591 -0.122489
71 0.093163 0.003794 -0.251243
72 0.060004 -0.069395 -0.207313
73 -0.018307 0.008321 0.025043
74 -0.010879 -0.000786 0.004707
75 0.010504 0.000698 0.049511
76 -0.011004 -0.000880 0.062298
77 0.012401 0.004323 0.005578
78 0.026648 0.002183 0.029159
79 0.013088 0.009694 0.085526
80 0.017946 -0.011418 0.087093
81 0.004825 0.009156 0.049217
82 -0.001084 0.007561 0.046931
83 -0.015310 -0.004645 0.088292
84 -0.015183 0.004890 0.081795
85 0.004777 0.035476 0.069838
86 -0.007358 0.039455 0.072892
87 -0.015932 0.032983 0.063861
88 -0.013423 0.034294 0.040751
89 0.008981 0.028738 0.049213
90 0.017737 0.033393 0.066766
91 -0.011546 -0.013978 -0.132067
92 -0.014711 -0.012139 -0.132325
93 0.012824 -0.005948 -0.130534
94 0.011133 -0.020779 -0.136272
95 -0.002198 -0.020058 -0.152454
96 0.002985 -0.016325 -0.147452
97 0.003450 0.023944 0.169973
98 0.003447 0.021836 0.171110
99 -0.000846 0.023132 0.165063
100 0.001849 0.021445 0.164146
101 -0.002053 0.023126 0.170323
102 -0.003711 0.021821 0.169814
103 -0.000507 -0.020763 0.025480
104 -0.000183 -0.019814 0.025084
105 -0.001311 -0.018867 0.030303
106 -0.001524 -0.018951 0.027581
107 0.002249 -0.018378 0.026569
108 0.002877 -0.019490 0.026660
109 0.000131 -0.167727 -0.174453
110 0.000784 -0.165271 -0.175729
111 -0.002250 -0.167897 -0.171953
112 -0.002891 -0.165914 -0.173359
113 0.001056 -0.167204 -0.173756
114 0.001194 -0.167162 -0.171951
115 -0.000977 0.067504 -0.204101
116 -0.001274 0.068261 -0.203212
117 0.002065 0.067692 -0.205728
118 0.001192 0.067167 -0.206630
119 -0.001382 0.065313 -0.207578
120 -0.001766 0.068884 -0.206194
121 -0.000244 0.066895 -0.341157
122 -0.000353 0.066334 -0.338818
123 -0.000546 0.067520 -0.336328
124 -0.000330 0.067273 -0.336019
125 0.000667 0.066106 -0.349550
126 0.000879 0.064937 -0.350695
127 -0.000047 -0.029781 -0.204918
128 -0.000003 -0.030237 -0.207414
129 -0.000005 -0.030813 -0.209932
130 -0.000113 -0.030850 -0.209606
131 0.000068 -0.028843 -0.196618
132 0.000042 -0.028751 -0.195844
133 0.328154 0.185885 1.118938
134 -0.253873 -1.871431 -4.392135
----------------------------------------
Tot 0.044954 -1.628900 -0.512894
----------------------------------------
Max 4.392135
Res 0.560249 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.392135 constrained
Stress-tensor-Voigt (kbar): -22.96 -22.72 -10.06 0.29 -0.06 -0.13
(Free)E + p*V (eV/cell) -118025.1038
Target enthalpy (eV/cell) -118086.5830
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.808 1.828 -0.034 1.781 1.709 1.823 -0.110 -0.086 -0.129
0.005 0.004 0.004 0.006 0.006
2 6.662 1.832 -0.013 1.729 1.619 1.715 -0.087 -0.071 -0.083
0.005 0.004 0.003 0.005 0.006
3 6.845 1.841 -0.038 1.696 1.927 1.684 -0.079 -0.147 -0.076
0.008 0.008 0.005 0.008 0.008
4 6.796 1.846 -0.033 1.669 1.911 1.677 -0.079 -0.145 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.762 1.829 -0.029 1.797 1.675 1.758 -0.116 -0.081 -0.099
0.007 0.007 0.005 0.003 0.005
6 6.803 1.852 -0.036 1.674 1.892 1.687 -0.076 -0.141 -0.082
0.006 0.007 0.005 0.007 0.007
7 6.841 1.833 -0.035 1.702 1.959 1.654 -0.082 -0.152 -0.073
0.009 0.007 0.004 0.007 0.007
8 6.672 1.830 -0.014 1.738 1.596 1.742 -0.088 -0.066 -0.088
0.005 0.004 0.003 0.005 0.006
9 6.817 1.833 -0.036 1.782 1.698 1.837 -0.109 -0.084 -0.130
0.006 0.004 0.004 0.007 0.007
10 6.799 1.843 -0.032 1.681 1.940 1.645 -0.083 -0.150 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.798 1.860 -0.038 1.692 1.876 1.672 -0.077 -0.139 -0.081
0.006 0.007 0.006 0.007 0.007
12 6.805 1.824 -0.031 1.840 1.704 1.765 -0.138 -0.086 -0.098
0.007 0.008 0.004 0.003 0.005
25 6.782 1.856 -0.037 1.766 1.698 1.768 -0.102 -0.096 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.845 1.861 -0.049 1.788 1.751 1.781 -0.111 -0.103 -0.110
0.007 0.009 0.006 0.009 0.007
27 6.793 1.855 -0.038 1.757 1.751 1.740 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.815 1.858 -0.043 1.765 1.767 1.749 -0.104 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.787 1.740 1.775 -0.110 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.795 1.857 -0.040 1.768 1.712 1.772 -0.103 -0.099 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.829 1.859 -0.047 1.781 1.736 1.780 -0.109 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.828 1.859 -0.046 1.777 1.737 1.782 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.804 1.858 -0.041 1.751 1.777 1.733 -0.099 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.829 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.819 1.859 -0.044 1.775 1.740 1.768 -0.107 -0.102 -0.104
0.007 0.007 0.006 0.008 0.007
36 6.808 1.858 -0.042 1.746 1.781 1.739 -0.099 -0.112 -0.098
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.829 1.854 -0.043 1.773 1.757 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.773 1.749 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.767 1.753 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.820 1.855 -0.042 1.761 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.041 1.762 1.762 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.762 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.755 1.776 -0.107 -0.105 -0.107
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 1.771 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 1.763 1.769 -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
0.006 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
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 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 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.225 0.449 0.192 1.969 1.985 1.975 1.982 1.977 0.005
0.005 0.009 0.007 0.007 0.205 0.236 0.222
14 11.155 0.304 0.276 1.981 1.971 1.960 1.981 1.967 0.006
0.008 0.008 0.006 0.005 0.237 0.229 0.218
15 11.172 0.359 0.240 1.967 1.982 1.974 1.984 1.968 0.006
0.006 0.007 0.004 0.006 0.221 0.239 0.209
16 11.194 0.380 0.220 1.970 1.980 1.974 1.982 1.971 0.006
0.006 0.008 0.004 0.006 0.235 0.237 0.215
17 11.154 0.296 0.289 1.982 1.972 1.966 1.981 1.968 0.005
0.007 0.008 0.005 0.003 0.226 0.231 0.216
18 11.222 0.446 0.188 1.969 1.983 1.973 1.982 1.978 0.006
0.006 0.009 0.007 0.007 0.205 0.234 0.229
19 11.158 0.304 0.281 1.973 1.978 1.964 1.973 1.974 0.005
0.006 0.008 0.008 0.006 0.226 0.230 0.224
20 11.159 0.304 0.285 1.972 1.979 1.967 1.975 1.977 0.003
0.006 0.008 0.007 0.005 0.218 0.230 0.224
21 11.153 0.322 0.240 1.966 1.981 1.972 1.980 1.972 0.007
0.004 0.007 0.005 0.007 0.231 0.233 0.227
22 11.153 0.303 0.283 1.971 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.218 0.229 0.221
23 11.154 0.290 0.291 1.972 1.979 1.968 1.972 1.971 0.005
0.005 0.008 0.008 0.006 0.225 0.232 0.221
24 11.160 0.330 0.236 1.970 1.980 1.972 1.984 1.969 0.007
0.005 0.007 0.003 0.007 0.225 0.232 0.233
37 11.203 0.389 0.207 1.977 1.980 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.230
38 11.166 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.231
39 11.172 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
40 11.200 0.388 0.207 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.228
41 11.176 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.230
42 11.181 0.358 0.223 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.230
43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
44 11.188 0.357 0.227 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.191 0.360 0.226 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.234
46 11.179 0.347 0.229 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.231
47 11.197 0.370 0.220 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
48 11.192 0.370 0.218 1.976 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
61 11.167 0.324 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.171 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.232 0.233
64 11.166 0.321 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 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
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 0.229 0.228
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 0.231 0.229
69 11.173 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 0.230 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 0.231 0.229 0.228
71 11.174 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.229
72 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.233 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 0.228 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 0.008 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 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.907 0.409 0.045 0.231 0.229 0.236 0.079 0.068 0.076
0.134 0.095 0.082 0.090 0.132
134 2.200 0.842 0.019 0.240 0.255 0.256 0.077 0.044 0.082
0.099 0.060 0.068 0.063 0.095
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 311 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.45314962 0.43317527 0.38351201 1 1 O
0.50288101 0.92669060 0.38204983 1 2 O
0.98739311 0.16977689 0.37695923 1 3 O
0.98397414 0.66820058 0.37603031 1 4 O
0.65000763 0.14299444 0.38339024 1 5 O
0.65076370 0.66658189 0.37645810 1 6 O
0.81812246 0.41542743 0.37687541 1 7 O
0.79795786 0.93214234 0.38059637 1 8 O
0.18316673 0.43457198 0.38352530 1 9 O
0.15178467 0.91801136 0.37643321 1 10 O
0.31686190 0.16927055 0.37850064 1 11 O
0.31839515 0.63853996 0.38476071 1 12 O
0.66039107 0.33756802 0.36822457 2 13 Zn
0.65212793 0.81871086 0.36179714 2 14 Zn
0.97372164 0.32869533 0.36875976 2 15 Zn
0.99300578 0.83139563 0.36561039 2 16 Zn
0.31692930 0.32024687 0.36243525 2 17 Zn
0.30895012 0.83126791 0.36710861 2 18 Zn
0.47270283 0.09960185 0.36322598 2 19 Zn
0.49502055 0.59138124 0.36204458 2 20 Zn
0.14448783 0.08919277 0.36782833 2 21 Zn
0.14022578 0.59156590 0.36209542 2 22 Zn
0.83151856 0.10761262 0.36278492 2 23 Zn
0.81776104 0.57480538 0.36774041 2 24 Zn
0.64820287 0.32865036 0.32444879 1 25 O
0.65051851 0.83027573 0.32254593 1 26 O
0.98669309 0.33073072 0.32380065 1 27 O
0.98301771 0.83020586 0.32294908 1 28 O
0.31792114 0.33043036 0.32249809 1 29 O
0.31960682 0.82673887 0.32481785 1 30 O
0.48504922 0.08070922 0.32370523 1 31 O
0.48227261 0.57984286 0.32212969 1 32 O
0.15137732 0.08097777 0.32339213 1 33 O
0.15354283 0.57982039 0.32211646 1 34 O
0.81653551 0.08131313 0.32204425 1 35 O
0.81747923 0.57902098 0.32325461 1 36 O
0.81827653 0.41368434 0.30949965 2 37 Zn
0.81770371 0.91194112 0.30890739 2 38 Zn
0.15030504 0.41225981 0.30853812 2 39 Zn
0.15129634 0.91370914 0.30974230 2 40 Zn
0.48458796 0.41253355 0.30850299 2 41 Zn
0.48401801 0.91324465 0.30927130 2 42 Zn
0.64936740 0.16260287 0.30810199 2 43 Zn
0.65393012 0.66285529 0.30877826 2 44 Zn
0.31712957 0.16080969 0.30874268 2 45 Zn
0.31760769 0.66419330 0.30724419 2 46 Zn
0.98662622 0.16290029 0.30878250 2 47 Zn
0.98148067 0.66286995 0.30895380 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31741292 0.50078492 0.39838137 4 133 Al
0.65637262 0.00750859 0.40390666 4 134 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 -1.2155 D
Electric field for dipole correction = 0.000000 0.000000 0.000336 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118086.8457 -118086.4215 -118086.4259 0.6975 -4.4919
Dipole moment in unit cell = 0.0000 -0.0000 -89.2936 D
Electric field for dipole correction = 0.000000 0.000000 0.024681 Ry/Bohr/e
siesta: 2 -119915.1943 -118054.3499 -118054.4161 9.0369 -1.8456
Dipole moment in unit cell = 0.0000 -0.0000 -2.0840 D
Electric field for dipole correction = 0.000000 0.000000 0.000576 Ry/Bohr/e
siesta: 3 -118086.5953 -118086.3837 -118086.5138 0.1785 -4.4542
Dipole moment in unit cell = 0.0000 -0.0000 -2.2017 D
Electric field for dipole correction = 0.000000 0.000000 0.000609 Ry/Bohr/e
siesta: 4 -118086.5932 -118086.3803 -118086.4183 0.1284 -4.4474
Dipole moment in unit cell = 0.0000 -0.0000 -2.4811 D
Electric field for dipole correction = 0.000000 0.000000 0.000686 Ry/Bohr/e
siesta: 5 -118086.5927 -118086.3756 -118086.4027 0.0514 -4.4285
Dipole moment in unit cell = 0.0000 -0.0000 -2.7424 D
Electric field for dipole correction = 0.000000 0.000000 0.000758 Ry/Bohr/e
siesta: 6 -118086.5941 -118086.3763 -118086.3868 0.0254 -4.4085
Dipole moment in unit cell = 0.0000 -0.0000 -2.8508 D
Electric field for dipole correction = 0.000000 0.000000 0.000788 Ry/Bohr/e
siesta: 7 -118086.5940 -118086.3912 -118086.3953 0.0206 -4.4033
Dipole moment in unit cell = 0.0000 -0.0000 -2.6986 D
Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e
siesta: 8 -118086.5855 -118086.4753 -118086.4782 0.0100 -4.4346
Dipole moment in unit cell = 0.0000 -0.0000 -2.6800 D
Electric field for dipole correction = 0.000000 0.000000 0.000741 Ry/Bohr/e
siesta: 9 -118086.5849 -118086.4776 -118086.4862 0.0113 -4.4366
Dipole moment in unit cell = 0.0000 -0.0000 -2.7134 D
Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e
siesta: 10 -118086.5882 -118086.5416 -118086.5508 0.0086 -4.4489
Dipole moment in unit cell = 0.0000 -0.0000 -2.6497 D
Electric field for dipole correction = 0.000000 0.000000 0.000732 Ry/Bohr/e
siesta: 11 -118086.5868 -118086.5606 -118086.5660 0.0078 -4.4561
Dipole moment in unit cell = 0.0000 -0.0000 -2.7469 D
Electric field for dipole correction = 0.000000 0.000000 0.000759 Ry/Bohr/e
siesta: 12 -118086.5862 -118086.5775 -118086.5845 0.0031 -4.4397
Dipole moment in unit cell = 0.0000 -0.0000 -2.7499 D
Electric field for dipole correction = 0.000000 0.000000 0.000760 Ry/Bohr/e
siesta: 13 -118086.5851 -118086.5879 -118086.5945 0.0039 -4.4359
Dipole moment in unit cell = 0.0000 -0.0000 -2.6990 D
Electric field for dipole correction = 0.000000 0.000000 0.000746 Ry/Bohr/e
siesta: 14 -118086.5862 -118086.5933 -118086.6008 0.0036 -4.4400
Dipole moment in unit cell = 0.0000 -0.0000 -2.6886 D
Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e
siesta: 15 -118086.5855 -118086.5950 -118086.6015 0.0013 -4.4393
Dipole moment in unit cell = 0.0000 -0.0000 -2.6893 D
Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e
siesta: 16 -118086.5856 -118086.5920 -118086.5992 0.0014 -4.4382
Dipole moment in unit cell = 0.0000 -0.0000 -2.6872 D
Electric field for dipole correction = 0.000000 0.000000 0.000743 Ry/Bohr/e
siesta: 17 -118086.5855 -118086.5917 -118086.5989 0.0011 -4.4382
Dipole moment in unit cell = 0.0000 -0.0000 -2.6853 D
Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e
siesta: 18 -118086.5853 -118086.5888 -118086.5961 0.0007 -4.4384
Dipole moment in unit cell = 0.0000 -0.0000 -2.6843 D
Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e
siesta: 19 -118086.5853 -118086.5884 -118086.5958 0.0004 -4.4385
Dipole moment in unit cell = 0.0000 -0.0000 -2.6834 D
Electric field for dipole correction = 0.000000 0.000000 0.000742 Ry/Bohr/e
siesta: E_KS(eV) = -118086.5874
siesta: Atomic forces (eV/Ang):
1 2.954712 -1.634919 -0.488226
2 0.665422 0.453093 0.837002
3 0.238351 0.547636 1.599728
4 -0.694669 -0.180013 0.335040
5 0.186795 1.172626 0.674736
6 0.499326 -0.837723 0.653102
7 0.087869 -0.266618 1.244230
8 -0.540070 0.538078 1.094768
9 -3.007118 -1.689630 -0.552133
10 -0.075660 0.487695 0.299715
11 -0.608303 -0.217464 0.629790
12 0.067843 3.024226 -0.639830
13 -1.952335 -0.896167 -0.433643
14 0.075436 1.603435 1.291526
15 1.616641 1.048017 -0.708964
16 -0.732494 0.148085 0.372041
17 -0.170066 0.444081 0.312473
18 0.932414 -0.219157 0.719184
19 0.413035 -1.392230 0.697037
20 -0.266130 -0.317830 0.295410
21 1.710018 -1.472883 -0.415899
22 0.069294 -0.285031 0.259415
23 -1.816433 -2.039426 -0.510404
24 0.183078 2.245312 -0.361314
25 -0.054566 -0.148226 0.818422
26 -0.071452 0.089986 -1.022752
27 -0.132864 -0.065400 0.443565
28 -0.002122 0.017719 0.050974
29 0.101291 -0.038873 -0.441108
30 0.174558 -0.049558 0.191434
31 0.131172 -0.104020 -0.841527
32 0.017991 0.047348 -0.461921
33 0.078352 -0.024079 -0.029746
34 0.071051 0.072094 -0.441602
35 -0.115274 0.049743 0.116845
36 -0.129364 0.084306 -0.011468
37 0.057092 -0.312700 0.032710
38 0.217533 0.201771 -0.068837
39 -0.147198 -0.085500 0.077584
40 0.002188 -0.060349 0.013209
41 0.104777 -0.106710 0.070445
42 -0.241631 -0.132252 -0.141342
43 0.194781 0.220783 -0.316671
44 -0.030654 -0.278513 -0.286205
45 -0.256354 0.235510 -0.278160
46 -0.021008 -0.013910 0.067440
47 0.054514 0.242600 -0.118744
48 0.087640 0.014352 -0.063982
49 -0.081247 -0.079007 0.407343
50 -0.077160 0.025029 0.206220
51 0.065797 0.023954 0.072200
52 0.110429 -0.061819 0.485677
53 0.016646 -0.007909 0.166863
54 -0.033538 0.017127 0.509346
55 -0.076209 0.019861 0.544978
56 -0.069003 0.013049 0.587832
57 -0.022521 0.008904 0.423157
58 0.030995 -0.031647 0.480095
59 0.092061 0.000367 0.604644
60 0.034061 0.035867 0.197839
61 0.088575 0.019402 -0.048334
62 0.027761 0.032094 -0.006978
63 -0.055841 0.051126 -0.144364
64 0.104563 0.057685 -0.118972
65 -0.023796 0.012145 -0.004261
66 -0.124899 0.027278 -0.079440
67 -0.051383 -0.088640 -0.214690
68 -0.086177 0.050395 -0.256945
69 -0.036779 -0.082368 -0.148985
70 0.029772 -0.064251 -0.120024
71 0.091573 0.001730 -0.245994
72 0.059013 -0.067902 -0.203888
73 -0.017771 0.008065 0.022460
74 -0.010631 -0.000457 0.003176
75 0.010175 0.000521 0.046259
76 -0.010854 -0.000503 0.059842
77 0.012200 0.004066 0.003421
78 0.026261 0.002479 0.027309
79 0.012763 0.009862 0.082798
80 0.017517 -0.011584 0.084925
81 0.004780 0.009296 0.047169
82 -0.000877 0.007167 0.045378
83 -0.014933 -0.004136 0.085391
84 -0.014903 0.004508 0.079478
85 0.004599 0.035349 0.071072
86 -0.007277 0.039376 0.073696
87 -0.015483 0.033042 0.065395
88 -0.013161 0.034297 0.042124
89 0.008705 0.028723 0.051119
90 0.017381 0.033516 0.067891
91 -0.011277 -0.014358 -0.130719
92 -0.014446 -0.011943 -0.131257
93 0.012486 -0.006510 -0.129263
94 0.010800 -0.020438 -0.135065
95 -0.002129 -0.020357 -0.150790
96 0.003032 -0.015843 -0.145950
97 0.003329 0.023888 0.169315
98 0.003365 0.021786 0.170647
99 -0.000797 0.023106 0.164588
100 0.001840 0.021410 0.163855
101 -0.001986 0.023099 0.169638
102 -0.003617 0.021749 0.169348
103 -0.000434 -0.020546 0.024992
104 -0.000125 -0.019808 0.024620
105 -0.001313 -0.018696 0.029657
106 -0.001531 -0.018965 0.027026
107 0.002194 -0.018161 0.026038
108 0.002834 -0.019462 0.026267
109 0.000156 -0.167770 -0.174115
110 0.000791 -0.165396 -0.175510
111 -0.002169 -0.167882 -0.171716
112 -0.002828 -0.165994 -0.173187
113 0.000964 -0.167211 -0.173473
114 0.001120 -0.167220 -0.171807
115 -0.000971 0.067490 -0.203962
116 -0.001303 0.068339 -0.203119
117 0.001996 0.067631 -0.205495
118 0.001147 0.067231 -0.206451
119 -0.001316 0.065270 -0.207359
120 -0.001687 0.068932 -0.206022
121 -0.000241 0.066918 -0.341381
122 -0.000347 0.066317 -0.338998
123 -0.000498 0.067548 -0.336525
124 -0.000311 0.067253 -0.336185
125 0.000658 0.066135 -0.349731
126 0.000882 0.064913 -0.350842
127 -0.000050 -0.029776 -0.204838
128 -0.000004 -0.030245 -0.207324
129 -0.000000 -0.030802 -0.209848
130 -0.000111 -0.030853 -0.209514
131 0.000065 -0.028835 -0.196536
132 0.000039 -0.028754 -0.195750
133 0.268000 0.153520 0.547378
134 -0.216000 -1.692763 -4.500299
----------------------------------------
Tot -0.001200 -1.720683 -0.544096
----------------------------------------
Max 4.500299
Res 0.536402 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.500299 constrained
Stress-tensor-Voigt (kbar): -22.66 -22.34 -9.86 0.27 -0.08 -0.14
(Free)E + p*V (eV/cell) -118026.0913
Target enthalpy (eV/cell) -118086.5948
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.801 1.827 -0.033 1.780 1.705 1.817 -0.109 -0.085 -0.126
0.005 0.004 0.004 0.006 0.006
2 6.660 1.833 -0.014 1.729 1.617 1.714 -0.087 -0.071 -0.083
0.005 0.004 0.003 0.005 0.006
3 6.845 1.841 -0.038 1.697 1.926 1.684 -0.080 -0.147 -0.076
0.008 0.008 0.005 0.008 0.008
4 6.795 1.846 -0.033 1.670 1.908 1.677 -0.079 -0.145 -0.080
0.006 0.006 0.004 0.006 0.006
5 6.756 1.829 -0.028 1.790 1.672 1.757 -0.113 -0.080 -0.098
0.007 0.007 0.005 0.003 0.005
6 6.803 1.852 -0.036 1.674 1.892 1.688 -0.076 -0.141 -0.083
0.006 0.007 0.005 0.007 0.007
7 6.841 1.833 -0.035 1.703 1.959 1.654 -0.082 -0.152 -0.073
0.009 0.007 0.004 0.007 0.007
8 6.669 1.831 -0.015 1.737 1.593 1.739 -0.088 -0.066 -0.087
0.005 0.004 0.003 0.005 0.006
9 6.809 1.833 -0.036 1.780 1.693 1.830 -0.108 -0.083 -0.128
0.006 0.004 0.004 0.007 0.007
10 6.798 1.843 -0.032 1.681 1.938 1.645 -0.084 -0.150 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.799 1.860 -0.038 1.692 1.877 1.672 -0.077 -0.139 -0.081
0.006 0.007 0.006 0.007 0.007
12 6.799 1.824 -0.031 1.832 1.700 1.765 -0.135 -0.085 -0.099
0.007 0.008 0.004 0.003 0.005
25 6.783 1.856 -0.037 1.766 1.700 1.768 -0.102 -0.097 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.844 1.861 -0.049 1.788 1.751 1.781 -0.111 -0.103 -0.110
0.007 0.009 0.006 0.009 0.007
27 6.794 1.855 -0.038 1.757 1.751 1.741 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.815 1.858 -0.043 1.765 1.766 1.750 -0.103 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.831 1.859 -0.046 1.786 1.740 1.775 -0.110 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.795 1.857 -0.040 1.768 1.712 1.772 -0.103 -0.099 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.828 1.859 -0.046 1.780 1.736 1.779 -0.109 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.828 1.859 -0.046 1.777 1.738 1.782 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.804 1.858 -0.041 1.751 1.776 1.733 -0.099 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.828 1.859 -0.046 1.779 1.739 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.818 1.859 -0.044 1.775 1.741 1.767 -0.107 -0.102 -0.104
0.007 0.007 0.006 0.008 0.007
36 6.808 1.858 -0.042 1.746 1.780 1.739 -0.099 -0.111 -0.098
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.774 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.773 1.749 1.771 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.767 1.754 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.819 1.855 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.041 1.762 1.762 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.762 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.772 1.755 1.775 -0.107 -0.105 -0.107
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 1.771 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 1.763 1.769 -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 1.769 -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 -0.106
0.006 0.008 0.006 0.009 0.007
78 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
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 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 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.225 0.448 0.191 1.969 1.985 1.975 1.982 1.977 0.005
0.005 0.009 0.007 0.007 0.206 0.237 0.222
14 11.155 0.302 0.277 1.981 1.971 1.960 1.981 1.967 0.006
0.008 0.008 0.006 0.005 0.237 0.229 0.218
15 11.173 0.360 0.239 1.968 1.982 1.974 1.984 1.968 0.006
0.006 0.007 0.004 0.006 0.222 0.239 0.210
16 11.193 0.379 0.220 1.969 1.980 1.974 1.982 1.971 0.006
0.006 0.008 0.004 0.006 0.235 0.237 0.216
17 11.154 0.295 0.289 1.982 1.972 1.966 1.981 1.968 0.005
0.007 0.007 0.005 0.003 0.226 0.231 0.216
18 11.221 0.445 0.188 1.968 1.983 1.973 1.982 1.978 0.006
0.006 0.009 0.007 0.007 0.205 0.234 0.229
19 11.157 0.303 0.282 1.973 1.978 1.964 1.973 1.974 0.005
0.006 0.008 0.008 0.006 0.226 0.230 0.224
20 11.159 0.304 0.284 1.972 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.218 0.230 0.225
21 11.153 0.323 0.239 1.966 1.981 1.972 1.980 1.971 0.007
0.004 0.007 0.005 0.007 0.231 0.233 0.227
22 11.153 0.303 0.283 1.971 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.218 0.229 0.221
23 11.154 0.289 0.292 1.972 1.979 1.968 1.972 1.971 0.005
0.005 0.008 0.008 0.006 0.225 0.232 0.222
24 11.160 0.331 0.236 1.970 1.980 1.972 1.984 1.969 0.007
0.005 0.007 0.003 0.007 0.225 0.232 0.233
37 11.202 0.389 0.207 1.977 1.980 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.235 0.228 0.230
38 11.166 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.231
39 11.172 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
40 11.199 0.388 0.208 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.228
41 11.175 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.230
42 11.181 0.358 0.222 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.230
43 11.189 0.364 0.221 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.232
44 11.188 0.357 0.227 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.191 0.360 0.226 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.234
46 11.179 0.348 0.229 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.231
47 11.196 0.370 0.220 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
48 11.192 0.370 0.218 1.976 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
61 11.167 0.324 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
62 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.171 0.326 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.232 0.233
64 11.166 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 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
66 11.167 0.322 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
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 0.229 0.228
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 0.231 0.229
69 11.173 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 0.230 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 0.231 0.229 0.228
71 11.174 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.229
72 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 0.231 0.229 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.233 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 0.228 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 0.008 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 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.925 0.436 0.043 0.232 0.228 0.238 0.081 0.066 0.079
0.132 0.092 0.082 0.087 0.130
134 2.223 0.874 0.018 0.241 0.261 0.256 0.075 0.043 0.079
0.096 0.059 0.067 0.061 0.093
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0287
* Maximum dynamic memory allocated = 314 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.45648395 0.43157162 0.38371643 1 1 O
0.50511553 0.92786495 0.38268638 1 2 O
0.98851780 0.17080781 0.37743548 1 3 O
0.98266947 0.66787589 0.37617749 1 4 O
0.65012709 0.14297296 0.38388983 1 5 O
0.65165830 0.66493713 0.37675470 1 6 O
0.81841080 0.41512999 0.37718488 1 7 O
0.79584344 0.93367979 0.38134639 1 8 O
0.17988233 0.43297641 0.38371675 1 9 O
0.15165500 0.91887821 0.37656367 1 10 O
0.31547282 0.16905820 0.37878468 1 11 O
0.31854818 0.64128898 0.38492148 1 12 O
0.65787214 0.33603214 0.36821446 2 13 Zn
0.65234344 0.82039066 0.36201805 2 14 Zn
0.97546638 0.32970837 0.36866695 2 15 Zn
0.99207754 0.83140453 0.36572564 2 16 Zn
0.31658023 0.32037072 0.36245457 2 17 Zn
0.31023068 0.83098536 0.36732946 2 18 Zn
0.47284157 0.09806643 0.36317331 2 19 Zn
0.49515295 0.59109394 0.36205141 2 20 Zn
0.14729755 0.08699044 0.36767418 2 21 Zn
0.13975384 0.59132223 0.36208632 2 22 Zn
0.82867470 0.10549698 0.36251038 2 23 Zn
0.81808998 0.57813934 0.36759835 2 24 Zn
0.64797523 0.32838215 0.32480022 1 25 O
0.65037440 0.83045365 0.32216382 1 26 O
0.98655667 0.33069566 0.32398262 1 27 O
0.98291799 0.83026325 0.32298104 1 28 O
0.31811751 0.33044319 0.32236720 1 29 O
0.32002610 0.82659446 0.32493825 1 30 O
0.48525675 0.08050845 0.32340874 1 31 O
0.48223378 0.57989060 0.32199024 1 32 O
0.15158606 0.08091930 0.32336589 1 33 O
0.15376401 0.57990970 0.32198304 1 34 O
0.81627073 0.08133482 0.32210453 1 35 O
0.81724116 0.57919998 0.32323168 1 36 O
0.81841931 0.41326174 0.30951087 2 37 Zn
0.81808206 0.91225507 0.30885710 2 38 Zn
0.15002026 0.41210669 0.30853571 2 39 Zn
0.15124697 0.91366803 0.30974375 2 40 Zn
0.48476568 0.41236396 0.30849422 2 41 Zn
0.48364115 0.91306338 0.30919196 2 42 Zn
0.64971003 0.16289704 0.30796720 2 43 Zn
0.65396670 0.66242148 0.30866907 2 44 Zn
0.31663299 0.16112657 0.30863300 2 45 Zn
0.31756519 0.66417152 0.30723392 2 46 Zn
0.98675324 0.16326741 0.30874656 2 47 Zn
0.98155636 0.66289908 0.30892543 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31779147 0.50098133 0.39763089 4 133 Al
0.65624926 0.00546419 0.40183588 4 134 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 -7.5192 D
Electric field for dipole correction = 0.000000 0.000000 0.002078 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.4794 -118087.5285 -118087.5359 0.3024 -4.0402
Dipole moment in unit cell = 0.0000 0.0000 14.7306 D
Electric field for dipole correction = 0.000000 -0.000000 -0.004072 Ry/Bohr/e
siesta: 2 -118112.7196 -118086.0338 -118086.0338 1.0208 -2.5977
Dipole moment in unit cell = 0.0000 -0.0000 -6.4753 D
Electric field for dipole correction = 0.000000 0.000000 0.001790 Ry/Bohr/e
siesta: 3 -118088.2749 -118087.5677 -118087.6634 0.2635 -4.0716
Dipole moment in unit cell = 0.0000 -0.0000 -3.2362 D
Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e
siesta: 4 -118087.9749 -118087.6043 -118087.6043 0.1226 -4.3090
Dipole moment in unit cell = 0.0000 -0.0000 -3.3840 D
Electric field for dipole correction = 0.000000 0.000000 0.000935 Ry/Bohr/e
siesta: 5 -118087.9722 -118087.6143 -118087.6143 0.1263 -4.3022
Dipole moment in unit cell = 0.0000 -0.0000 -2.7127 D
Electric field for dipole correction = 0.000000 0.000000 0.000750 Ry/Bohr/e
siesta: 6 -118087.9453 -118087.7323 -118087.7323 0.0330 -4.3561
Dipole moment in unit cell = 0.0000 -0.0000 -2.8287 D
Electric field for dipole correction = 0.000000 0.000000 0.000782 Ry/Bohr/e
siesta: 7 -118087.9440 -118087.7322 -118087.7327 0.0341 -4.3449
Dipole moment in unit cell = 0.0000 -0.0000 -2.9253 D
Electric field for dipole correction = 0.000000 0.000000 0.000809 Ry/Bohr/e
siesta: 8 -118087.9387 -118087.9068 -118087.9072 0.0046 -4.3544
Dipole moment in unit cell = 0.0000 -0.0000 -2.8861 D
Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e
siesta: 9 -118087.9390 -118087.9147 -118087.9148 0.0046 -4.3583
Dipole moment in unit cell = 0.0000 -0.0000 -2.7919 D
Electric field for dipole correction = 0.000000 0.000000 0.000772 Ry/Bohr/e
siesta: 10 -118087.9369 -118087.9334 -118087.9335 0.0024 -4.3591
Dipole moment in unit cell = 0.0000 -0.0000 -2.7938 D
Electric field for dipole correction = 0.000000 0.000000 0.000772 Ry/Bohr/e
siesta: 11 -118087.9369 -118087.9339 -118087.9341 0.0023 -4.3588
Dipole moment in unit cell = 0.0000 -0.0000 -2.7879 D
Electric field for dipole correction = 0.000000 0.000000 0.000771 Ry/Bohr/e
siesta: 12 -118087.9368 -118087.9364 -118087.9366 0.0011 -4.3577
Dipole moment in unit cell = 0.0000 -0.0000 -2.7895 D
Electric field for dipole correction = 0.000000 0.000000 0.000771 Ry/Bohr/e
siesta: 13 -118087.9368 -118087.9365 -118087.9367 0.0011 -4.3575
Dipole moment in unit cell = 0.0000 -0.0000 -2.8003 D
Electric field for dipole correction = 0.000000 0.000000 0.000774 Ry/Bohr/e
siesta: 14 -118087.9367 -118087.9362 -118087.9364 0.0004 -4.3566
Dipole moment in unit cell = 0.0000 -0.0000 -2.8001 D
Electric field for dipole correction = 0.000000 0.000000 0.000774 Ry/Bohr/e
siesta: E_KS(eV) = -118087.9364
siesta: Atomic forces (eV/Ang):
1 2.104945 -1.292199 -0.429410
2 0.477398 0.360562 0.721143
3 -0.242246 -0.253534 0.969686
4 -0.244014 0.062307 0.309051
5 0.019368 1.461135 0.422340
6 0.113984 -0.084768 0.433309
7 -0.399614 0.012825 0.882910
8 -0.152355 0.191526 0.866333
9 -2.038153 -1.186389 -0.425593
10 0.036208 -0.080401 0.253974
11 0.005509 -0.153786 0.403423
12 0.054034 2.471553 -0.626541
13 -1.122339 -0.260180 -0.194297
14 0.037540 0.602202 0.904036
15 1.198732 0.759253 -0.585508
16 -0.438702 0.099637 0.316810
17 -0.155076 0.183435 0.271775
18 0.560043 -0.172440 0.654483
19 0.012019 -0.928849 0.651968
20 -0.088954 -0.269686 0.171265
21 1.014812 -0.524305 -0.254376
22 -0.063854 -0.225749 0.220391
23 -0.366176 -0.952994 -0.094271
24 0.097493 1.006989 -0.221482
25 -0.074194 -0.160185 0.664887
26 -0.025555 0.030871 -0.493136
27 -0.081835 -0.045765 0.285296
28 0.000682 0.024421 0.118912
29 0.069867 -0.027297 -0.297044
30 0.128076 -0.019827 0.269258
31 0.094864 -0.053596 -0.588211
32 0.013462 0.028271 -0.309103
33 0.051671 -0.039242 -0.077229
34 0.037111 0.056810 -0.291720
35 -0.093430 0.021764 -0.001955
36 -0.075344 0.039036 -0.070928
37 0.025657 -0.228704 0.112231
38 0.160132 0.117318 -0.091914
39 -0.142950 -0.075855 0.064403
40 0.028728 -0.069609 0.017543
41 0.130924 -0.081272 0.063378
42 -0.217010 -0.121737 -0.166954
43 0.129208 0.210103 -0.326171
44 -0.024899 -0.181159 -0.262839
45 -0.162439 0.171648 -0.264667
46 0.003923 0.011047 0.043446
47 0.069276 0.192431 -0.045017
48 0.045747 -0.001185 -0.072687
49 -0.087679 -0.093875 0.431308
50 -0.066128 0.039921 0.188457
51 0.062184 0.018158 0.076905
52 0.110600 -0.066271 0.501320
53 0.026812 -0.016911 0.173714
54 -0.045139 0.018841 0.468070
55 -0.065891 0.031307 0.525705
56 -0.071199 0.005941 0.549982
57 -0.030001 0.010143 0.436284
58 0.034550 -0.027980 0.478761
59 0.090033 0.006391 0.576897
60 0.032149 0.041904 0.200148
61 0.093083 0.007775 -0.069502
62 0.025888 0.038431 -0.012057
63 -0.064095 0.038004 -0.149017
64 0.106929 0.062612 -0.125424
65 -0.020242 0.006753 -0.016384
66 -0.124951 0.028548 -0.085562
67 -0.053361 -0.085208 -0.223926
68 -0.080810 0.050763 -0.268829
69 -0.032985 -0.075891 -0.164977
70 0.027938 -0.066400 -0.130753
71 0.089865 0.012285 -0.267753
72 0.055482 -0.070721 -0.198405
73 -0.018418 0.010468 0.030455
74 -0.010081 -0.002913 0.007276
75 0.011692 0.003305 0.053760
76 -0.011442 -0.002558 0.063311
77 0.011328 0.005307 0.010855
78 0.026285 0.000973 0.031146
79 0.013155 0.009126 0.088492
80 0.016658 -0.010642 0.086733
81 0.004138 0.007802 0.054014
82 -0.000926 0.008264 0.048451
83 -0.014744 -0.006180 0.092851
84 -0.014151 0.005883 0.081998
85 0.005014 0.035474 0.066354
86 -0.007045 0.039902 0.071502
87 -0.015666 0.033331 0.061581
88 -0.013125 0.035063 0.039904
89 0.008499 0.028719 0.045404
90 0.017143 0.034139 0.066424
91 -0.010873 -0.012646 -0.133890
92 -0.014119 -0.014272 -0.133717
93 0.012744 -0.004496 -0.132977
94 0.010753 -0.022941 -0.137318
95 -0.002796 -0.018408 -0.154248
96 0.002805 -0.018319 -0.147537
97 0.003407 0.023953 0.171052
98 0.003410 0.021677 0.171070
99 -0.000910 0.023257 0.166352
100 0.001786 0.021330 0.164422
101 -0.001942 0.023224 0.171530
102 -0.003569 0.021670 0.170059
103 -0.000502 -0.021267 0.026420
104 -0.000123 -0.019369 0.025567
105 -0.001168 -0.019445 0.030972
106 -0.001452 -0.018553 0.027915
107 0.002117 -0.018897 0.027404
108 0.002772 -0.019053 0.026968
109 0.000050 -0.167935 -0.174854
110 0.000650 -0.164879 -0.175650
111 -0.002170 -0.168136 -0.172393
112 -0.002772 -0.165458 -0.173347
113 0.001058 -0.167384 -0.174244
114 0.001203 -0.166713 -0.171972
115 -0.000911 0.067577 -0.204468
116 -0.001166 0.067969 -0.203292
117 0.001963 0.067794 -0.206074
118 0.001114 0.066864 -0.206653
119 -0.001356 0.065402 -0.207810
120 -0.001805 0.068537 -0.206135
121 -0.000230 0.066812 -0.341157
122 -0.000321 0.066393 -0.338995
123 -0.000531 0.067443 -0.336307
124 -0.000345 0.067325 -0.336173
125 0.000642 0.066043 -0.349544
126 0.000867 0.064991 -0.350893
127 -0.000046 -0.029771 -0.204771
128 0.000009 -0.030172 -0.207300
129 -0.000006 -0.030793 -0.209784
130 -0.000116 -0.030783 -0.209491
131 0.000067 -0.028822 -0.196471
132 0.000038 -0.028684 -0.195736
133 0.113841 -0.026055 0.426307
134 -0.419066 -1.710693 -3.569754
----------------------------------------
Tot 0.226622 -1.411264 -0.560242
----------------------------------------
Max 3.569754
Res 0.383722 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.569754 constrained
Stress-tensor-Voigt (kbar): -21.35 -21.59 -9.79 0.40 -0.12 0.08
(Free)E + p*V (eV/cell) -118029.7729
Target enthalpy (eV/cell) -118087.9366
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.791 1.823 -0.029 1.771 1.708 1.802 -0.106 -0.084 -0.121
0.006 0.004 0.004 0.006 0.007
2 6.685 1.825 -0.014 1.735 1.644 1.723 -0.090 -0.074 -0.088
0.005 0.004 0.003 0.005 0.006
3 6.825 1.845 -0.037 1.686 1.919 1.682 -0.077 -0.147 -0.080
0.007 0.007 0.005 0.007 0.007
4 6.800 1.846 -0.033 1.669 1.917 1.676 -0.079 -0.146 -0.079
0.006 0.007 0.004 0.006 0.007
5 6.774 1.829 -0.030 1.802 1.686 1.762 -0.120 -0.083 -0.100
0.007 0.007 0.005 0.003 0.005
6 6.800 1.853 -0.036 1.675 1.894 1.682 -0.078 -0.142 -0.080
0.006 0.007 0.005 0.007 0.007
7 6.825 1.836 -0.034 1.701 1.953 1.645 -0.084 -0.151 -0.073
0.008 0.007 0.004 0.007 0.007
8 6.703 1.826 -0.018 1.745 1.626 1.755 -0.092 -0.070 -0.095
0.006 0.004 0.004 0.006 0.006
9 6.795 1.829 -0.031 1.770 1.695 1.810 -0.104 -0.081 -0.122
0.006 0.004 0.004 0.007 0.007
10 6.799 1.843 -0.032 1.681 1.941 1.644 -0.082 -0.150 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.794 1.861 -0.038 1.687 1.874 1.672 -0.077 -0.139 -0.080
0.006 0.007 0.006 0.007 0.007
12 6.790 1.820 -0.027 1.811 1.705 1.763 -0.129 -0.085 -0.097
0.007 0.008 0.004 0.003 0.005
25 6.783 1.856 -0.037 1.767 1.697 1.769 -0.102 -0.096 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.840 1.860 -0.048 1.786 1.752 1.776 -0.110 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
27 6.794 1.856 -0.039 1.757 1.752 1.740 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.815 1.858 -0.043 1.765 1.766 1.750 -0.104 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.831 1.859 -0.046 1.786 1.740 1.774 -0.110 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.793 1.857 -0.040 1.769 1.709 1.773 -0.103 -0.098 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.826 1.859 -0.046 1.779 1.735 1.780 -0.108 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.827 1.859 -0.046 1.777 1.736 1.782 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.805 1.858 -0.041 1.750 1.777 1.734 -0.099 -0.111 -0.096
0.006 0.008 0.006 0.008 0.006
34 6.828 1.859 -0.046 1.779 1.738 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.822 1.859 -0.045 1.777 1.739 1.772 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
36 6.808 1.858 -0.042 1.747 1.781 1.737 -0.099 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.751 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.768 1.753 1.771 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.821 1.855 -0.042 1.762 1.763 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.761 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 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
59 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.755 1.776 -0.107 -0.105 -0.107
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 1.771 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 1.763 1.769 -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 1.769 -0.108 -0.106 -0.106
0.006 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
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.223 0.447 0.190 1.970 1.985 1.975 1.982 1.977 0.006
0.005 0.009 0.007 0.007 0.204 0.237 0.224
14 11.162 0.316 0.271 1.981 1.973 1.964 1.981 1.968 0.006
0.008 0.008 0.005 0.005 0.233 0.229 0.216
15 11.178 0.360 0.238 1.968 1.981 1.974 1.983 1.968 0.006
0.006 0.007 0.004 0.006 0.226 0.240 0.211
16 11.195 0.384 0.219 1.971 1.980 1.975 1.983 1.971 0.006
0.006 0.008 0.004 0.006 0.233 0.236 0.213
17 11.159 0.300 0.288 1.982 1.972 1.967 1.981 1.968 0.005
0.007 0.008 0.006 0.003 0.227 0.231 0.214
18 11.220 0.447 0.186 1.969 1.983 1.974 1.982 1.979 0.006
0.006 0.009 0.007 0.007 0.205 0.234 0.225
19 11.164 0.312 0.278 1.973 1.978 1.966 1.974 1.975 0.004
0.006 0.008 0.007 0.006 0.224 0.230 0.223
20 11.163 0.308 0.284 1.972 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.218 0.231 0.224
21 11.157 0.321 0.239 1.968 1.980 1.973 1.980 1.972 0.007
0.004 0.007 0.004 0.007 0.231 0.234 0.229
22 11.157 0.308 0.281 1.972 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.218 0.229 0.221
23 11.155 0.300 0.285 1.974 1.980 1.968 1.974 1.974 0.004
0.005 0.008 0.008 0.006 0.221 0.230 0.221
24 11.161 0.327 0.236 1.970 1.980 1.973 1.983 1.971 0.006
0.004 0.007 0.004 0.007 0.227 0.233 0.233
37 11.205 0.394 0.205 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.235 0.228 0.229
38 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 0.227 0.229 0.231
39 11.173 0.338 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
40 11.201 0.391 0.206 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.228
41 11.176 0.345 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.230
42 11.180 0.355 0.224 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.230
43 11.190 0.363 0.222 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.231
44 11.187 0.355 0.228 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.191 0.359 0.226 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.234
46 11.178 0.346 0.230 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.231
47 11.198 0.373 0.218 1.976 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.232
48 11.193 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.231
61 11.167 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
62 11.172 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.171 0.325 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.230 0.232 0.232
64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.172 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
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 0.229 0.228
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 0.232 0.229
69 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 0.231 0.230 0.228
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 0.231 0.229 0.228
71 11.174 0.341 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 0.229
72 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.233 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 0.228 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.961 0.447 0.042 0.228 0.232 0.232 0.087 0.068 0.086
0.135 0.097 0.082 0.091 0.133
134 2.135 0.731 0.024 0.238 0.241 0.252 0.083 0.048 0.092
0.110 0.068 0.073 0.069 0.107
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 316 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.45981829 0.42996797 0.38392084 1 1 O
0.50735006 0.92903930 0.38332292 1 2 O
0.98964250 0.17183873 0.37791172 1 3 O
0.98136479 0.66755120 0.37632466 1 4 O
0.65024655 0.14295148 0.38438941 1 5 O
0.65255290 0.66329236 0.37705129 1 6 O
0.81869914 0.41483255 0.37749435 1 7 O
0.79372902 0.93521724 0.38209640 1 8 O
0.17659794 0.43138084 0.38390820 1 9 O
0.15152533 0.91974505 0.37669413 1 10 O
0.31408373 0.16884586 0.37906871 1 11 O
0.31870121 0.64403800 0.38508224 1 12 O
0.65535321 0.33449625 0.36820435 2 13 Zn
0.65255895 0.82207046 0.36223895 2 14 Zn
0.97721112 0.33072140 0.36857415 2 15 Zn
0.99114930 0.83141342 0.36584088 2 16 Zn
0.31623117 0.32049457 0.36247390 2 17 Zn
0.31151124 0.83070281 0.36755031 2 18 Zn
0.47298031 0.09653102 0.36312064 2 19 Zn
0.49528535 0.59080664 0.36205824 2 20 Zn
0.15010727 0.08478812 0.36752003 2 21 Zn
0.13928190 0.59107856 0.36207723 2 22 Zn
0.82583083 0.10338135 0.36223584 2 23 Zn
0.81841891 0.58147330 0.36745630 2 24 Zn
0.64774760 0.32811394 0.32515165 1 25 O
0.65023028 0.83063157 0.32178171 1 26 O
0.98642025 0.33066059 0.32416458 1 27 O
0.98281828 0.83032063 0.32301301 1 28 O
0.31831388 0.33045602 0.32223632 1 29 O
0.32044538 0.82645004 0.32505866 1 30 O
0.48546427 0.08030769 0.32311225 1 31 O
0.48219496 0.57993833 0.32185080 1 32 O
0.15179480 0.08086083 0.32333965 1 33 O
0.15398520 0.57999901 0.32184962 1 34 O
0.81600596 0.08135652 0.32216481 1 35 O
0.81700308 0.57937898 0.32320876 1 36 O
0.81856208 0.41283914 0.30952209 2 37 Zn
0.81846041 0.91256903 0.30880681 2 38 Zn
0.14973548 0.41195356 0.30853329 2 39 Zn
0.15119759 0.91362691 0.30974520 2 40 Zn
0.48494340 0.41219437 0.30848545 2 41 Zn
0.48326429 0.91288211 0.30911261 2 42 Zn
0.65005266 0.16319120 0.30783242 2 43 Zn
0.65400328 0.66198767 0.30855988 2 44 Zn
0.31613641 0.16144346 0.30852331 2 45 Zn
0.31752269 0.66414975 0.30722365 2 46 Zn
0.98688027 0.16363453 0.30871063 2 47 Zn
0.98163205 0.66292821 0.30889707 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31817002 0.50117775 0.39688041 4 133 Al
0.65612590 0.00341979 0.39976511 4 134 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 -7.1206 D
Electric field for dipole correction = 0.000000 0.000000 0.001968 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.0531 -118088.4402 -118088.4403 0.2251 -4.0752
Dipole moment in unit cell = 0.0000 0.0000 10.3179 D
Electric field for dipole correction = 0.000000 -0.000000 -0.002852 Ry/Bohr/e
siesta: 2 -118102.9078 -118087.4451 -118087.4451 0.9356 -3.0625
Dipole moment in unit cell = 0.0000 -0.0000 -5.8620 D
Electric field for dipole correction = 0.000000 0.000000 0.001620 Ry/Bohr/e
siesta: 3 -118088.8618 -118088.4820 -118088.5303 0.1886 -4.1243
Dipole moment in unit cell = 0.0000 -0.0000 -3.4406 D
Electric field for dipole correction = 0.000000 0.000000 0.000951 Ry/Bohr/e
siesta: 4 -118088.7112 -118088.5056 -118088.5056 0.1099 -4.2303
Dipole moment in unit cell = 0.0000 -0.0000 -3.3439 D
Electric field for dipole correction = 0.000000 0.000000 0.000924 Ry/Bohr/e
siesta: 5 -118088.7043 -118088.5115 -118088.5115 0.1007 -4.2313
Dipole moment in unit cell = 0.0000 -0.0000 -3.0520 D
Electric field for dipole correction = 0.000000 0.000000 0.000844 Ry/Bohr/e
siesta: 6 -118088.6865 -118088.5704 -118088.5704 0.0295 -4.2276
Dipole moment in unit cell = 0.0000 -0.0000 -3.0697 D
Electric field for dipole correction = 0.000000 0.000000 0.000848 Ry/Bohr/e
siesta: 7 -118088.6848 -118088.5712 -118088.5712 0.0289 -4.2279
Dipole moment in unit cell = 0.0000 -0.0000 -3.3006 D
Electric field for dipole correction = 0.000000 0.000000 0.000912 Ry/Bohr/e
siesta: 8 -118088.6773 -118088.6441 -118088.6441 0.0060 -4.2336
Dipole moment in unit cell = 0.0000 -0.0000 -3.3464 D
Electric field for dipole correction = 0.000000 0.000000 0.000925 Ry/Bohr/e
siesta: 9 -118088.6766 -118088.6454 -118088.6454 0.0052 -4.2307
Dipole moment in unit cell = 0.0000 -0.0000 -3.2302 D
Electric field for dipole correction = 0.000000 0.000000 0.000893 Ry/Bohr/e
siesta: 10 -118088.6749 -118088.6600 -118088.6600 0.0027 -4.2389
Dipole moment in unit cell = 0.0000 -0.0000 -3.2326 D
Electric field for dipole correction = 0.000000 0.000000 0.000893 Ry/Bohr/e
siesta: 11 -118088.6749 -118088.6603 -118088.6603 0.0026 -4.2388
Dipole moment in unit cell = 0.0000 -0.0000 -3.2370 D
Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e
siesta: 12 -118088.6745 -118088.6667 -118088.6667 0.0010 -4.2345
Dipole moment in unit cell = 0.0000 -0.0000 -3.2363 D
Electric field for dipole correction = 0.000000 0.000000 0.000895 Ry/Bohr/e
siesta: 13 -118088.6746 -118088.6681 -118088.6681 0.0007 -4.2345
Dipole moment in unit cell = 0.0000 -0.0000 -3.2329 D
Electric field for dipole correction = 0.000000 0.000000 0.000894 Ry/Bohr/e
siesta: 14 -118088.6745 -118088.6709 -118088.6709 0.0003 -4.2351
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: E_KS(eV) = -118088.6729
siesta: Atomic forces (eV/Ang):
1 1.530112 -0.890842 -0.398028
2 0.024532 0.067447 0.429299
3 -0.518336 -0.876351 0.404147
4 0.252190 0.332252 0.285738
5 -0.126218 1.814876 0.059187
6 -0.299260 0.609541 0.274610
7 -0.754429 0.258861 0.553891
8 0.642937 -0.376337 0.266655
9 -1.274367 -0.699809 -0.353752
10 0.121434 -0.717565 0.233948
11 0.562802 -0.053832 0.201251
12 0.053445 1.848126 -0.615864
13 -0.653410 0.065462 0.059920
14 -0.022338 -0.204398 0.593618
15 0.892670 0.523736 -0.440849
16 -0.220180 0.099472 0.279455
17 -0.142921 -0.095014 0.242564
18 0.325115 -0.112717 0.582227
19 -0.324840 -0.367432 0.629179
20 0.099724 -0.219647 0.055570
21 0.198937 0.191429 -0.123504
22 -0.183745 -0.182591 0.185526
23 0.878190 -0.160072 0.245038
24 -0.031741 -0.343573 -0.134625
25 -0.094173 -0.164380 0.484425
26 0.026336 -0.029700 -0.013831
27 -0.031145 -0.022507 0.111545
28 0.007773 0.017150 0.190598
29 0.034068 -0.010445 -0.162758
30 0.077481 0.004162 0.330245
31 0.051714 -0.008457 -0.383708
32 0.010713 0.013588 -0.164019
33 0.024502 -0.058619 -0.132893
34 -0.005284 0.045374 -0.138709
35 -0.064695 -0.014260 -0.179391
36 -0.014618 0.005599 -0.123376
37 -0.018757 -0.144083 0.202770
38 0.092866 0.044894 -0.123977
39 -0.149396 -0.073752 0.066029
40 0.065146 -0.070949 0.024656
41 0.163200 -0.064684 0.068493
42 -0.197276 -0.100717 -0.180677
43 0.062851 0.207748 -0.293770
44 -0.027338 -0.069625 -0.263951
45 -0.079753 0.100277 -0.258396
46 0.032639 0.044039 0.026091
47 0.073158 0.138455 0.058842
48 0.006591 -0.017974 -0.089116
49 -0.092821 -0.103785 0.448524
50 -0.053341 0.050630 0.167378
51 0.058744 0.015519 0.076322
52 0.108258 -0.072474 0.513327
53 0.035598 -0.022953 0.172621
54 -0.055701 0.018053 0.420272
55 -0.055540 0.041482 0.493635
56 -0.072009 -0.000635 0.509233
57 -0.036153 0.010494 0.440378
58 0.037583 -0.023155 0.477795
59 0.086875 0.012433 0.540605
60 0.029140 0.047406 0.198808
61 0.096397 0.000066 -0.084287
62 0.022867 0.041477 -0.015129
63 -0.071151 0.027163 -0.147765
64 0.108386 0.064590 -0.128446
65 -0.016694 0.004210 -0.023911
66 -0.123082 0.027533 -0.089171
67 -0.054178 -0.082518 -0.227854
68 -0.074248 0.051440 -0.276746
69 -0.029614 -0.070400 -0.175064
70 0.026329 -0.066904 -0.140492
71 0.087313 0.021188 -0.282657
72 0.050589 -0.072461 -0.190024
73 -0.018779 0.011870 0.035200
74 -0.009143 -0.004398 0.009537
75 0.013000 0.005315 0.057315
76 -0.011927 -0.003715 0.064119
77 0.010368 0.005581 0.015008
78 0.025836 0.000310 0.033031
79 0.013305 0.008909 0.090361
80 0.015418 -0.010035 0.086393
81 0.003522 0.006859 0.057485
82 -0.000905 0.008795 0.050192
83 -0.014250 -0.007560 0.096285
84 -0.012958 0.006828 0.082538
85 0.005445 0.035684 0.063677
86 -0.006836 0.040140 0.070007
87 -0.015568 0.033845 0.059899
88 -0.012783 0.035661 0.039067
89 0.007991 0.028930 0.042048
90 0.016604 0.034605 0.066089
91 -0.010271 -0.011921 -0.135208
92 -0.013494 -0.015780 -0.135047
93 0.012770 -0.003517 -0.134821
94 0.010384 -0.024672 -0.138520
95 -0.003425 -0.017256 -0.155566
96 0.002566 -0.019861 -0.147677
97 0.003371 0.023832 0.171907
98 0.003364 0.021531 0.171087
99 -0.001027 0.023235 0.167473
100 0.001715 0.021242 0.164736
101 -0.001799 0.023223 0.172588
102 -0.003463 0.021542 0.170329
103 -0.000518 -0.021568 0.027123
104 -0.000079 -0.018952 0.026066
105 -0.001003 -0.019778 0.031400
106 -0.001389 -0.018184 0.028248
107 0.002004 -0.019208 0.027955
108 0.002655 -0.018694 0.027223
109 -0.000078 -0.168101 -0.175285
110 0.000530 -0.164674 -0.175704
111 -0.002073 -0.168352 -0.172834
112 -0.002670 -0.165193 -0.173482
113 0.001082 -0.167525 -0.174781
114 0.001216 -0.166443 -0.172121
115 -0.000836 0.067705 -0.204829
116 -0.001042 0.067747 -0.203486
117 0.001861 0.067952 -0.206443
118 0.001042 0.066614 -0.206801
119 -0.001332 0.065513 -0.208033
120 -0.001864 0.068278 -0.206204
121 -0.000175 0.066763 -0.341047
122 -0.000287 0.066491 -0.339006
123 -0.000549 0.067422 -0.336161
124 -0.000355 0.067400 -0.336147
125 0.000620 0.066034 -0.349431
126 0.000849 0.065064 -0.350895
127 -0.000039 -0.029791 -0.204848
128 0.000016 -0.030149 -0.207399
129 -0.000009 -0.030807 -0.209861
130 -0.000120 -0.030757 -0.209590
131 0.000062 -0.028833 -0.196549
132 0.000036 -0.028663 -0.195844
133 -0.020353 -0.199503 0.377996
134 -0.832980 -1.311485 -1.973463
----------------------------------------
Tot 0.243707 -1.523897 -0.547031
----------------------------------------
Max 1.973463
Res 0.292049 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.973463 constrained
Stress-tensor-Voigt (kbar): -20.76 -21.08 -9.99 0.46 -0.26 0.29
(Free)E + p*V (eV/cell) -118031.5071
Target enthalpy (eV/cell) -118088.6729
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.778 1.820 -0.025 1.761 1.711 1.784 -0.103 -0.083 -0.115
0.006 0.004 0.004 0.007 0.007
2 6.716 1.821 -0.017 1.741 1.675 1.739 -0.094 -0.078 -0.096
0.005 0.004 0.003 0.006 0.006
3 6.805 1.848 -0.035 1.675 1.909 1.678 -0.075 -0.145 -0.082
0.007 0.007 0.005 0.007 0.007
4 6.802 1.846 -0.034 1.670 1.916 1.676 -0.080 -0.145 -0.079
0.006 0.007 0.004 0.006 0.007
5 6.790 1.828 -0.032 1.810 1.703 1.763 -0.126 -0.085 -0.100
0.008 0.008 0.004 0.003 0.006
6 6.796 1.854 -0.036 1.677 1.890 1.676 -0.079 -0.141 -0.078
0.006 0.007 0.005 0.007 0.007
7 6.808 1.839 -0.032 1.698 1.946 1.635 -0.085 -0.150 -0.071
0.007 0.006 0.004 0.006 0.006
8 6.747 1.826 -0.024 1.754 1.663 1.781 -0.097 -0.076 -0.108
0.006 0.004 0.004 0.007 0.007
9 6.777 1.826 -0.026 1.758 1.697 1.787 -0.099 -0.080 -0.115
0.007 0.004 0.004 0.007 0.007
10 6.798 1.843 -0.032 1.680 1.939 1.644 -0.080 -0.149 -0.076
0.007 0.006 0.004 0.006 0.006
11 6.787 1.863 -0.038 1.682 1.867 1.674 -0.076 -0.137 -0.080
0.006 0.007 0.006 0.007 0.007
12 6.778 1.817 -0.023 1.789 1.709 1.760 -0.123 -0.084 -0.095
0.007 0.008 0.004 0.004 0.006
25 6.783 1.856 -0.038 1.767 1.696 1.770 -0.102 -0.096 -0.103
0.006 0.006 0.006 0.007 0.006
26 6.836 1.860 -0.047 1.784 1.751 1.772 -0.110 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.794 1.857 -0.039 1.757 1.753 1.739 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.765 1.764 1.750 -0.104 -0.108 -0.101
0.007 0.008 0.006 0.008 0.006
29 6.830 1.859 -0.046 1.786 1.739 1.774 -0.110 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.792 1.857 -0.039 1.769 1.705 1.773 -0.103 -0.097 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.825 1.859 -0.046 1.778 1.734 1.780 -0.108 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.826 1.859 -0.046 1.777 1.735 1.782 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.749 1.778 1.735 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
34 6.827 1.859 -0.046 1.779 1.737 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.826 1.860 -0.046 1.778 1.738 1.776 -0.108 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.808 1.859 -0.042 1.748 1.781 1.736 -0.099 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
49 6.822 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.752 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.769 1.753 1.772 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.761 1.763 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.763 1.761 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107
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 1.764 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 1.763 1.769 -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 1.769 -0.108 -0.106 -0.106
0.006 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
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.222 0.445 0.189 1.971 1.984 1.974 1.982 1.977 0.006
0.006 0.009 0.007 0.007 0.204 0.236 0.225
14 11.171 0.328 0.266 1.981 1.974 1.967 1.981 1.970 0.005
0.007 0.008 0.005 0.004 0.231 0.228 0.214
15 11.183 0.359 0.237 1.969 1.981 1.974 1.983 1.968 0.006
0.006 0.007 0.004 0.006 0.230 0.240 0.213
16 11.196 0.388 0.217 1.972 1.981 1.976 1.983 1.971 0.006
0.006 0.008 0.004 0.006 0.232 0.235 0.211
17 11.164 0.305 0.287 1.982 1.972 1.967 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.228 0.231 0.213
18 11.218 0.448 0.185 1.970 1.983 1.974 1.983 1.979 0.006
0.006 0.009 0.007 0.007 0.206 0.233 0.223
19 11.173 0.322 0.276 1.974 1.979 1.967 1.975 1.976 0.004
0.006 0.008 0.007 0.005 0.222 0.230 0.223
20 11.166 0.311 0.284 1.972 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.231 0.223
21 11.161 0.319 0.241 1.970 1.979 1.973 1.980 1.971 0.006
0.005 0.007 0.004 0.007 0.232 0.235 0.232
22 11.160 0.312 0.280 1.972 1.979 1.968 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.229 0.220
23 11.159 0.312 0.279 1.975 1.979 1.967 1.975 1.976 0.004
0.006 0.008 0.008 0.005 0.217 0.227 0.222
24 11.161 0.322 0.239 1.969 1.981 1.973 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.230 0.234 0.233
37 11.208 0.399 0.202 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.229
38 11.167 0.335 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.231
39 11.175 0.339 0.233 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
40 11.203 0.393 0.205 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.227
41 11.177 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.230
42 11.179 0.352 0.225 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.230
43 11.190 0.362 0.222 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.229 0.231 0.231
44 11.186 0.354 0.228 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.190 0.357 0.227 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.234
46 11.177 0.344 0.231 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.231
47 11.199 0.376 0.216 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.231
48 11.193 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.231
61 11.167 0.324 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
62 11.172 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.170 0.324 0.240 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.172 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
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 0.229 0.228
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 0.232 0.229
69 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.228
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 0.231 0.229 0.228
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 0.229 0.232 0.229
72 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 0.229 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.008 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 0.371 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
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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.001 0.462 0.040 0.224 0.236 0.227 0.093 0.071 0.094
0.138 0.101 0.081 0.097 0.137
134 2.051 0.596 0.031 0.233 0.229 0.242 0.088 0.057 0.097
0.121 0.079 0.079 0.079 0.120
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 318 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.46315262 0.42836432 0.38412526 1 1 O
0.50958458 0.93021365 0.38395947 1 2 O
0.99076720 0.17286965 0.37838796 1 3 O
0.98006012 0.66722651 0.37647184 1 4 O
0.65036601 0.14293000 0.38488899 1 5 O
0.65344749 0.66164759 0.37734788 1 6 O
0.81898748 0.41453510 0.37780382 1 7 O
0.79161460 0.93675468 0.38284642 1 8 O
0.17331354 0.42978528 0.38409966 1 9 O
0.15139566 0.92061189 0.37682460 1 10 O
0.31269465 0.16863352 0.37935275 1 11 O
0.31885425 0.64678702 0.38524301 1 12 O
0.65283428 0.33296037 0.36819424 2 13 Zn
0.65277445 0.82375026 0.36245986 2 14 Zn
0.97895586 0.33173443 0.36848134 2 15 Zn
0.99022106 0.83142231 0.36595613 2 16 Zn
0.31588211 0.32061842 0.36249322 2 17 Zn
0.31279179 0.83042026 0.36777116 2 18 Zn
0.47311905 0.09499560 0.36306797 2 19 Zn
0.49541775 0.59051933 0.36206507 2 20 Zn
0.15291699 0.08258580 0.36736588 2 21 Zn
0.13880995 0.59083489 0.36206813 2 22 Zn
0.82298697 0.10126572 0.36196130 2 23 Zn
0.81874785 0.58480726 0.36731424 2 24 Zn
0.64751996 0.32784574 0.32550309 1 25 O
0.65008617 0.83080949 0.32139960 1 26 O
0.98628383 0.33062553 0.32434654 1 27 O
0.98271856 0.83037802 0.32304498 1 28 O
0.31851025 0.33046886 0.32210543 1 29 O
0.32086467 0.82630562 0.32517907 1 30 O
0.48567180 0.08010693 0.32281576 1 31 O
0.48215614 0.57998606 0.32171136 1 32 O
0.15200355 0.08080236 0.32331341 1 33 O
0.15420638 0.58008832 0.32171620 1 34 O
0.81574119 0.08137821 0.32222508 1 35 O
0.81676500 0.57955798 0.32318584 1 36 O
0.81870485 0.41241653 0.30953331 2 37 Zn
0.81883876 0.91288298 0.30875651 2 38 Zn
0.14945070 0.41180044 0.30853088 2 39 Zn
0.15114821 0.91358580 0.30974666 2 40 Zn
0.48512111 0.41202477 0.30847668 2 41 Zn
0.48288743 0.91270085 0.30903327 2 42 Zn
0.65039529 0.16348537 0.30769763 2 43 Zn
0.65403986 0.66155386 0.30845070 2 44 Zn
0.31563984 0.16176035 0.30841363 2 45 Zn
0.31748018 0.66412797 0.30721338 2 46 Zn
0.98700729 0.16400165 0.30867469 2 47 Zn
0.98170774 0.66295734 0.30886870 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31854858 0.50137416 0.39612993 4 133 Al
0.65600255 0.00137539 0.39769434 4 134 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 -6.9335 D
Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.0354 -118088.6404 -118088.6404 0.1639 -4.0695
Dipole moment in unit cell = 0.0000 0.0000 6.3547 D
Electric field for dipole correction = 0.000000 -0.000000 -0.001756 Ry/Bohr/e
siesta: 2 -118096.1009 -118087.9333 -118087.9333 0.8696 -3.5947
Dipole moment in unit cell = 0.0000 -0.0000 -6.1242 D
Electric field for dipole correction = 0.000000 0.000000 0.001693 Ry/Bohr/e
siesta: 3 -118088.9152 -118088.6630 -118088.7053 0.1443 -4.1029
Dipole moment in unit cell = 0.0000 -0.0000 -4.0161 D
Electric field for dipole correction = 0.000000 0.000000 0.001110 Ry/Bohr/e
siesta: 4 -118088.7893 -118088.6727 -118088.6727 0.0888 -4.1953
Dipole moment in unit cell = 0.0000 -0.0000 -3.7713 D
Electric field for dipole correction = 0.000000 0.000000 0.001042 Ry/Bohr/e
siesta: 5 -118088.7844 -118088.6722 -118088.6722 0.0767 -4.1938
Dipole moment in unit cell = 0.0000 -0.0000 -3.6401 D
Electric field for dipole correction = 0.000000 0.000000 0.001006 Ry/Bohr/e
siesta: 6 -118088.7661 -118088.6852 -118088.6852 0.0261 -4.0944
Dipole moment in unit cell = 0.0000 -0.0000 -3.6252 D
Electric field for dipole correction = 0.000000 0.000000 0.001002 Ry/Bohr/e
siesta: 7 -118088.7645 -118088.6867 -118088.6867 0.0242 -4.1002
Dipole moment in unit cell = 0.0000 -0.0000 -3.9419 D
Electric field for dipole correction = 0.000000 0.000000 0.001090 Ry/Bohr/e
siesta: 8 -118088.7565 -118088.7191 -118088.7191 0.0062 -4.1259
Dipole moment in unit cell = 0.0000 -0.0000 -3.8722 D
Electric field for dipole correction = 0.000000 0.000000 0.001070 Ry/Bohr/e
siesta: 9 -118088.7562 -118088.7208 -118088.7208 0.0056 -4.1278
Dipole moment in unit cell = 0.0000 -0.0000 -3.8846 D
Electric field for dipole correction = 0.000000 0.000000 0.001074 Ry/Bohr/e
siesta: 10 -118088.7543 -118088.7331 -118088.7331 0.0028 -4.1279
Dipole moment in unit cell = 0.0000 -0.0000 -3.8779 D
Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e
siesta: 11 -118088.7542 -118088.7345 -118088.7345 0.0024 -4.1267
Dipole moment in unit cell = 0.0000 -0.0000 -3.8788 D
Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e
siesta: 12 -118088.7541 -118088.7429 -118088.7429 0.0009 -4.1261
Dipole moment in unit cell = 0.0000 -0.0000 -3.8773 D
Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e
siesta: 13 -118088.7541 -118088.7472 -118088.7472 0.0003 -4.1257
Dipole moment in unit cell = 0.0000 -0.0000 -3.8749 D
Electric field for dipole correction = 0.000000 0.000000 0.001071 Ry/Bohr/e
siesta: E_KS(eV) = -118088.7490
siesta: Atomic forces (eV/Ang):
1 0.883682 -0.538441 -0.390102
2 -0.751666 -0.480948 -0.080978
3 -0.660779 -1.346074 -0.112722
4 0.784322 0.621103 0.272801
5 -0.254399 2.164045 -0.324766
6 -0.740465 1.248288 0.165502
7 -1.027505 0.425662 0.233127
8 2.136910 -1.353957 -0.760804
9 -0.555143 -0.169996 -0.324230
10 0.185235 -1.394949 0.237155
11 1.042389 0.052526 0.042594
12 0.028744 1.218325 -0.622660
13 -0.115350 0.174035 0.323079
14 -0.057623 -0.822001 0.280581
15 0.706596 0.379368 -0.294989
16 -0.063844 0.108847 0.264695
17 -0.143415 -0.366402 0.228197
18 0.169296 -0.037156 0.484458
19 -0.652951 0.100780 0.610711
20 0.293990 -0.167424 -0.046032
21 -0.689127 0.627193 -0.054662
22 -0.317452 -0.139931 0.152931
23 1.531417 0.275934 0.583821
24 -0.176225 -0.993573 -0.136988
25 -0.117050 -0.171319 0.266946
26 0.086894 -0.081942 0.415142
27 0.015510 -0.003751 -0.064370
28 0.015456 0.008264 0.254096
29 -0.004224 0.004976 -0.036469
30 0.030520 0.026154 0.381419
31 0.009762 0.034005 -0.202344
32 0.010472 -0.001217 -0.025904
33 -0.002647 -0.076923 -0.190770
34 -0.050853 0.032591 0.007186
35 -0.033499 -0.054808 -0.384106
36 0.046081 -0.022707 -0.175630
37 -0.066292 -0.068821 0.300538
38 0.047038 -0.013094 -0.132990
39 -0.147266 -0.069617 0.063282
40 0.099754 -0.073280 0.033242
41 0.203140 -0.056088 0.074886
42 -0.186022 -0.066980 -0.185886
43 0.009164 0.227766 -0.233032
44 -0.037277 0.026287 -0.256072
45 -0.005988 0.022472 -0.237382
46 0.068312 0.078857 0.012373
47 0.078192 0.107016 0.138626
48 -0.027526 -0.032671 -0.092613
49 -0.097282 -0.112462 0.460849
50 -0.040736 0.060777 0.143945
51 0.054971 0.013050 0.071819
52 0.105458 -0.078375 0.521562
53 0.043822 -0.028119 0.166017
54 -0.065670 0.016905 0.368704
55 -0.045077 0.050215 0.455462
56 -0.072691 -0.005764 0.465173
57 -0.042192 0.010021 0.441362
58 0.040234 -0.017684 0.473485
59 0.083593 0.017801 0.499483
60 0.026339 0.053370 0.192888
61 0.098867 -0.006417 -0.097123
62 0.020376 0.043246 -0.015786
63 -0.077662 0.017231 -0.144400
64 0.108682 0.065259 -0.129059
65 -0.012857 0.001668 -0.029138
66 -0.120762 0.025949 -0.090188
67 -0.054441 -0.079061 -0.228746
68 -0.068129 0.051267 -0.282413
69 -0.026628 -0.063866 -0.182403
70 0.025407 -0.067972 -0.148486
71 0.084569 0.030639 -0.293932
72 0.045359 -0.074076 -0.180633
73 -0.018987 0.012955 0.038750
74 -0.008259 -0.005208 0.010532
75 0.014229 0.007039 0.059622
76 -0.012254 -0.004303 0.063555
77 0.009404 0.005747 0.018033
78 0.025310 0.000153 0.033408
79 0.013347 0.008461 0.090416
80 0.014213 -0.009462 0.085152
81 0.002962 0.005695 0.059258
82 -0.000992 0.009252 0.051044
83 -0.013728 -0.009005 0.097913
84 -0.011710 0.007691 0.082313
85 0.005796 0.036194 0.061839
86 -0.006546 0.039997 0.069386
87 -0.015353 0.034708 0.059121
88 -0.012439 0.035935 0.039190
89 0.007436 0.029443 0.039665
90 0.015971 0.034719 0.066434
91 -0.009616 -0.011388 -0.135410
92 -0.012799 -0.017099 -0.135711
93 0.012709 -0.002900 -0.135548
94 0.009989 -0.026162 -0.139221
95 -0.004023 -0.016357 -0.155724
96 0.002274 -0.021138 -0.147240
97 0.003334 0.023652 0.172324
98 0.003307 0.021491 0.170735
99 -0.001110 0.023132 0.168166
100 0.001634 0.021279 0.164723
101 -0.001644 0.023134 0.173179
102 -0.003319 0.021512 0.170245
103 -0.000504 -0.021805 0.027404
104 -0.000008 -0.018598 0.026304
105 -0.000879 -0.020030 0.031341
106 -0.001302 -0.017881 0.028316
107 0.001852 -0.019443 0.028054
108 0.002518 -0.018395 0.027286
109 -0.000169 -0.168317 -0.175598
110 0.000420 -0.164655 -0.175642
111 -0.001958 -0.168596 -0.173193
112 -0.002538 -0.165112 -0.173498
113 0.001052 -0.167709 -0.175206
114 0.001192 -0.166332 -0.172171
115 -0.000754 0.067976 -0.205072
116 -0.000949 0.067614 -0.203655
117 0.001735 0.068228 -0.206658
118 0.000952 0.066456 -0.206904
119 -0.001287 0.065772 -0.208120
120 -0.001874 0.068088 -0.206212
121 -0.000139 0.066730 -0.340883
122 -0.000243 0.066581 -0.338938
123 -0.000519 0.067398 -0.335966
124 -0.000347 0.067484 -0.336061
125 0.000584 0.066011 -0.349252
126 0.000809 0.065155 -0.350830
127 -0.000035 -0.029823 -0.204964
128 0.000021 -0.030146 -0.207528
129 -0.000008 -0.030830 -0.209970
130 -0.000121 -0.030750 -0.209718
131 0.000058 -0.028859 -0.196663
132 0.000032 -0.028660 -0.195977
133 -0.134715 -0.357002 0.408104
134 -1.594692 -0.243558 0.232404
----------------------------------------
Tot -0.110843 -1.529816 -0.653995
----------------------------------------
Max 2.164045
Res 0.325817 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.164045 constrained
Stress-tensor-Voigt (kbar): -20.88 -20.92 -10.32 0.54 -0.50 0.50
(Free)E + p*V (eV/cell) -118031.2625
Target enthalpy (eV/cell) -118088.7490
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.817 -0.021 1.750 1.713 1.763 -0.099 -0.082 -0.108
0.006 0.004 0.004 0.007 0.007
2 6.752 1.820 -0.022 1.750 1.701 1.764 -0.098 -0.081 -0.108
0.006 0.004 0.004 0.006 0.007
3 6.784 1.852 -0.032 1.665 1.894 1.673 -0.072 -0.143 -0.082
0.006 0.007 0.004 0.006 0.006
4 6.802 1.846 -0.034 1.672 1.913 1.675 -0.080 -0.145 -0.077
0.006 0.007 0.005 0.007 0.007
5 6.799 1.828 -0.032 1.813 1.716 1.762 -0.130 -0.087 -0.099
0.008 0.008 0.004 0.004 0.006
6 6.789 1.855 -0.035 1.678 1.884 1.670 -0.080 -0.139 -0.075
0.006 0.007 0.005 0.007 0.006
7 6.792 1.842 -0.030 1.695 1.936 1.625 -0.085 -0.149 -0.070
0.007 0.006 0.004 0.006 0.006
8 6.797 1.832 -0.032 1.765 1.695 1.815 -0.103 -0.081 -0.123
0.006 0.004 0.004 0.007 0.007
9 6.757 1.824 -0.022 1.744 1.699 1.761 -0.094 -0.079 -0.106
0.007 0.005 0.004 0.007 0.008
10 6.796 1.843 -0.031 1.678 1.937 1.643 -0.078 -0.148 -0.077
0.007 0.007 0.004 0.006 0.006
11 6.779 1.864 -0.037 1.676 1.857 1.675 -0.075 -0.135 -0.079
0.006 0.007 0.006 0.007 0.007
12 6.765 1.814 -0.020 1.764 1.713 1.757 -0.115 -0.083 -0.093
0.007 0.008 0.004 0.004 0.006
25 6.782 1.856 -0.038 1.767 1.696 1.771 -0.103 -0.095 -0.103
0.006 0.006 0.006 0.007 0.006
26 6.830 1.859 -0.046 1.783 1.748 1.769 -0.109 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.756 1.753 1.738 -0.100 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.813 1.858 -0.043 1.766 1.762 1.750 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.007 0.006
29 6.829 1.859 -0.046 1.786 1.738 1.774 -0.110 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.790 1.857 -0.039 1.769 1.702 1.773 -0.103 -0.097 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.822 1.859 -0.045 1.776 1.731 1.780 -0.107 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.825 1.859 -0.046 1.778 1.734 1.781 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.748 1.778 1.735 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
34 6.826 1.860 -0.046 1.780 1.736 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.829 1.860 -0.047 1.780 1.736 1.780 -0.109 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
36 6.807 1.859 -0.042 1.749 1.781 1.734 -0.100 -0.111 -0.096
0.006 0.008 0.006 0.008 0.006
49 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.832 1.854 -0.043 1.773 1.759 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.828 1.854 -0.042 1.773 1.754 1.772 -0.106 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
55 6.827 1.855 -0.043 1.769 1.753 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.823 1.855 -0.042 1.763 1.764 1.764 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.764 1.761 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107
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 1.764 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 1.763 1.769 -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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.221 0.442 0.189 1.972 1.984 1.974 1.982 1.977 0.006
0.006 0.009 0.007 0.007 0.204 0.235 0.227
14 11.181 0.340 0.264 1.981 1.974 1.969 1.981 1.971 0.005
0.007 0.008 0.005 0.004 0.229 0.229 0.213
15 11.188 0.359 0.237 1.969 1.980 1.974 1.982 1.968 0.006
0.006 0.008 0.004 0.006 0.234 0.240 0.215
16 11.196 0.392 0.216 1.973 1.981 1.976 1.983 1.971 0.006
0.006 0.008 0.004 0.006 0.230 0.233 0.209
17 11.170 0.310 0.287 1.982 1.972 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.231 0.213
18 11.217 0.449 0.185 1.971 1.983 1.974 1.983 1.979 0.006
0.006 0.009 0.007 0.007 0.207 0.232 0.220
19 11.182 0.331 0.274 1.974 1.979 1.968 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.221 0.231 0.224
20 11.170 0.314 0.285 1.972 1.978 1.968 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.231 0.223
21 11.164 0.318 0.243 1.971 1.978 1.973 1.980 1.971 0.006
0.005 0.007 0.004 0.006 0.233 0.235 0.235
22 11.164 0.316 0.280 1.972 1.979 1.968 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.229 0.219
23 11.165 0.323 0.275 1.976 1.979 1.966 1.975 1.977 0.004
0.006 0.008 0.008 0.005 0.213 0.224 0.225
24 11.160 0.318 0.243 1.969 1.981 1.972 1.979 1.972 0.006
0.004 0.007 0.004 0.007 0.233 0.235 0.232
37 11.211 0.405 0.200 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.229
38 11.168 0.334 0.234 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
40 11.205 0.396 0.204 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.228 0.227
41 11.178 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.230
42 11.178 0.350 0.227 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.230
43 11.190 0.361 0.223 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.231 0.231
44 11.184 0.352 0.229 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.189 0.356 0.228 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.234
46 11.176 0.342 0.232 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.231
47 11.200 0.380 0.214 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.231
48 11.194 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
61 11.167 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.231
62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.169 0.324 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.172 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
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 0.229 0.228
68 11.176 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 0.232 0.229
69 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 0.230 0.230 0.228
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 0.231 0.229 0.228
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 0.229 0.232 0.229
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.008 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.047 0.481 0.038 0.220 0.239 0.223 0.101 0.073 0.103
0.142 0.105 0.081 0.101 0.140
134 1.971 0.474 0.039 0.224 0.224 0.230 0.091 0.069 0.093
0.131 0.091 0.083 0.092 0.131
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 319 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.46184953 0.42899104 0.38404537 1 1 O
0.50871130 0.92975470 0.38371070 1 2 O
0.99032766 0.17246676 0.37820184 1 3 O
0.98057000 0.66735340 0.37641432 1 4 O
0.65031932 0.14293840 0.38469375 1 5 O
0.65309787 0.66229039 0.37723197 1 6 O
0.81887480 0.41465135 0.37768288 1 7 O
0.79244094 0.93615383 0.38255330 1 8 O
0.17459712 0.43040884 0.38402484 1 9 O
0.15144633 0.92027312 0.37677361 1 10 O
0.31323752 0.16871650 0.37924174 1 11 O
0.31879444 0.64571267 0.38518018 1 12 O
0.65381870 0.33356061 0.36819819 2 13 Zn
0.65269023 0.82309378 0.36237353 2 14 Zn
0.97827400 0.33133852 0.36851761 2 15 Zn
0.99058383 0.83141884 0.36591109 2 16 Zn
0.31601852 0.32057002 0.36248567 2 17 Zn
0.31229134 0.83053068 0.36768485 2 18 Zn
0.47306483 0.09559566 0.36308855 2 19 Zn
0.49536600 0.59063162 0.36206240 2 20 Zn
0.15181892 0.08344649 0.36742612 2 21 Zn
0.13899439 0.59093012 0.36207169 2 22 Zn
0.82409839 0.10209253 0.36206859 2 23 Zn
0.81861930 0.58350431 0.36736976 2 24 Zn
0.64760892 0.32795056 0.32536574 1 25 O
0.65014249 0.83073996 0.32154893 1 26 O
0.98633715 0.33063923 0.32427543 1 27 O
0.98275753 0.83035560 0.32303249 1 28 O
0.31843350 0.33046384 0.32215658 1 29 O
0.32070081 0.82636206 0.32513202 1 30 O
0.48559070 0.08018539 0.32293163 1 31 O
0.48217131 0.57996741 0.32176586 1 32 O
0.15192197 0.08082521 0.32332367 1 33 O
0.15411994 0.58005341 0.32176834 1 34 O
0.81584466 0.08136974 0.32220153 1 35 O
0.81685805 0.57948803 0.32319480 1 36 O
0.81864905 0.41258169 0.30952892 2 37 Zn
0.81869089 0.91276028 0.30877617 2 38 Zn
0.14956199 0.41186028 0.30853182 2 39 Zn
0.15116751 0.91360187 0.30974609 2 40 Zn
0.48505166 0.41209105 0.30848011 2 41 Zn
0.48303471 0.91277169 0.30906428 2 42 Zn
0.65026139 0.16337041 0.30775031 2 43 Zn
0.65402557 0.66172340 0.30849337 2 44 Zn
0.31583390 0.16163651 0.30845649 2 45 Zn
0.31749679 0.66413648 0.30721740 2 46 Zn
0.98695765 0.16385818 0.30868873 2 47 Zn
0.98167816 0.66294596 0.30887979 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31840063 0.50129740 0.39642323 4 133 Al
0.65605076 0.00217437 0.39850362 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 15
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -2.1003 D
Electric field for dipole correction = 0.000000 0.000000 0.000581 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118088.8724 -118088.7355 -118088.7355 0.0737 -4.1916
Dipole moment in unit cell = 0.0000 -0.0000 -8.9703 D
Electric field for dipole correction = 0.000000 0.000000 0.002479 Ry/Bohr/e
siesta: 2 -118089.4016 -118088.5752 -118088.5752 0.1111 -3.8541
Dipole moment in unit cell = 0.0000 -0.0000 -3.7002 D
Electric field for dipole correction = 0.000000 0.000000 0.001023 Ry/Bohr/e
siesta: 3 -118088.8111 -118088.7467 -118088.7488 0.0309 -4.1297
Dipole moment in unit cell = 0.0000 -0.0000 -3.7356 D
Electric field for dipole correction = 0.000000 0.000000 0.001033 Ry/Bohr/e
siesta: 4 -118088.8106 -118088.7476 -118088.7476 0.0291 -4.1283
Dipole moment in unit cell = 0.0000 -0.0000 -3.6934 D
Electric field for dipole correction = 0.000000 0.000000 0.001021 Ry/Bohr/e
siesta: 5 -118088.8086 -118088.7767 -118088.7767 0.0097 -4.1831
Dipole moment in unit cell = 0.0000 -0.0000 -3.6172 D
Electric field for dipole correction = 0.000000 0.000000 0.001000 Ry/Bohr/e
siesta: 6 -118088.8084 -118088.7804 -118088.7804 0.0088 -4.1860
Dipole moment in unit cell = 0.0000 -0.0000 -3.5901 D
Electric field for dipole correction = 0.000000 0.000000 0.000992 Ry/Bohr/e
siesta: 7 -118088.8062 -118088.7978 -118088.7978 0.0027 -4.1608
Dipole moment in unit cell = 0.0000 -0.0000 -3.6188 D
Electric field for dipole correction = 0.000000 0.000000 0.001000 Ry/Bohr/e
siesta: 8 -118088.8059 -118088.7982 -118088.7982 0.0026 -4.1606
Dipole moment in unit cell = 0.0000 -0.0000 -3.6069 D
Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 9 -118088.8057 -118088.8017 -118088.8017 0.0011 -4.1612
Dipole moment in unit cell = 0.0000 -0.0000 -3.6081 D
Electric field for dipole correction = 0.000000 0.000000 0.000997 Ry/Bohr/e
siesta: 10 -118088.8056 -118088.8020 -118088.8020 0.0009 -4.1613
Dipole moment in unit cell = 0.0000 -0.0000 -3.6022 D
Electric field for dipole correction = 0.000000 0.000000 0.000996 Ry/Bohr/e
siesta: 11 -118088.8056 -118088.8035 -118088.8035 0.0004 -4.1626
Dipole moment in unit cell = 0.0000 -0.0000 -3.6012 D
Electric field for dipole correction = 0.000000 0.000000 0.000995 Ry/Bohr/e
siesta: E_KS(eV) = -118088.8045
siesta: Atomic forces (eV/Ang):
1 1.154547 -0.678043 -0.390484
2 -0.392240 -0.228564 0.149789
3 -0.617553 -1.179216 0.079664
4 0.573991 0.507424 0.275925
5 -0.206395 2.029133 -0.176898
6 -0.564849 1.007296 0.203496
7 -0.929617 0.368576 0.358592
8 1.449133 -0.928267 -0.327285
9 -0.838640 -0.358929 -0.332044
10 0.162971 -1.127443 0.233087
11 0.865725 0.011901 0.100565
12 0.031973 1.450470 -0.619628
13 -0.352293 0.143444 0.222435
14 -0.053814 -0.600050 0.409174
15 0.774828 0.421693 -0.358021
16 -0.118362 0.106128 0.268201
17 -0.140092 -0.260561 0.231958
18 0.222561 -0.067866 0.526019
19 -0.530957 -0.060005 0.613001
20 0.217633 -0.188569 -0.007497
21 -0.376823 0.475189 -0.074815
22 -0.263317 -0.156784 0.163501
23 1.331448 0.124932 0.446031
24 -0.113778 -0.755888 -0.128433
25 -0.108759 -0.168104 0.356550
26 0.062305 -0.062302 0.255414
27 -0.002059 -0.010586 0.004536
28 0.012298 0.012132 0.230555
29 0.010471 -0.000684 -0.084312
30 0.047937 0.017481 0.362388
31 0.025471 0.017333 -0.270862
32 0.010299 0.004334 -0.078081
33 0.007797 -0.070070 -0.167831
34 -0.032553 0.038105 -0.048680
35 -0.046667 -0.038921 -0.301712
36 0.022163 -0.012152 -0.155099
37 -0.048288 -0.100829 0.261470
38 0.064965 0.008839 -0.130519
39 -0.148986 -0.076650 0.067235
40 0.086371 -0.072878 0.029125
41 0.186264 -0.058068 0.070607
42 -0.185658 -0.084705 -0.183484
43 0.033406 0.219616 -0.259507
44 -0.036422 -0.009795 -0.255366
45 -0.034632 0.051789 -0.238110
46 0.055937 0.064884 0.016285
47 0.077401 0.115960 0.106627
48 -0.013404 -0.026640 -0.088080
49 -0.095566 -0.109198 0.456673
50 -0.045759 0.056836 0.154028
51 0.056576 0.014124 0.074418
52 0.106510 -0.076068 0.519083
53 0.040481 -0.026144 0.169557
54 -0.061653 0.017400 0.390071
55 -0.049184 0.046792 0.471458
56 -0.072447 -0.003849 0.483404
57 -0.039848 0.010259 0.441610
58 0.039226 -0.019859 0.475925
59 0.084878 0.015769 0.516576
60 0.027427 0.050872 0.196266
61 0.098028 -0.003935 -0.092657
62 0.021282 0.042632 -0.016101
63 -0.075201 0.021050 -0.146358
64 0.108707 0.065108 -0.129497
65 -0.014399 0.002687 -0.027664
66 -0.121720 0.026633 -0.090430
67 -0.054406 -0.080520 -0.229096
68 -0.070489 0.051407 -0.280806
69 -0.027779 -0.066537 -0.180051
70 0.025729 -0.067484 -0.145919
71 0.085692 0.026895 -0.290157
72 0.047418 -0.073479 -0.184912
73 -0.018900 0.012593 0.037575
74 -0.008592 -0.005007 0.010382
75 0.013750 0.006390 0.058884
76 -0.012124 -0.004153 0.063954
77 0.009745 0.005662 0.017060
78 0.025516 0.000138 0.033514
79 0.013323 0.008699 0.090633
80 0.014650 -0.009656 0.085784
81 0.003129 0.006199 0.058871
82 -0.000924 0.009094 0.050889
83 -0.013893 -0.008367 0.097572
84 -0.012199 0.007364 0.082488
85 0.005667 0.035975 0.062274
86 -0.006665 0.040100 0.069340
87 -0.015437 0.034348 0.059158
88 -0.012571 0.035860 0.038882
89 0.007649 0.029208 0.040329
90 0.016224 0.034726 0.066049
91 -0.009866 -0.011581 -0.135657
92 -0.013074 -0.016594 -0.135732
93 0.012739 -0.003113 -0.135605
94 0.010133 -0.025597 -0.139196
95 -0.003800 -0.016695 -0.155980
96 0.002401 -0.020657 -0.147655
97 0.003346 0.023732 0.172337
98 0.003331 0.021503 0.171049
99 -0.001080 0.023189 0.168066
100 0.001677 0.021263 0.164899
101 -0.001716 0.023184 0.173126
102 -0.003396 0.021519 0.170466
103 -0.000513 -0.021734 0.027425
104 -0.000027 -0.018751 0.026341
105 -0.000935 -0.019942 0.031525
106 -0.001336 -0.017991 0.028430
107 0.001901 -0.019361 0.028175
108 0.002588 -0.018517 0.027395
109 -0.000138 -0.168225 -0.175528
110 0.000462 -0.164645 -0.175724
111 -0.002003 -0.168492 -0.173101
112 -0.002591 -0.165126 -0.173546
113 0.001069 -0.167628 -0.175090
114 0.001202 -0.166362 -0.172208
115 -0.000788 0.067866 -0.204987
116 -0.000984 0.067672 -0.203591
117 0.001789 0.068119 -0.206587
118 0.000988 0.066521 -0.206872
119 -0.001310 0.065668 -0.208102
120 -0.001874 0.068170 -0.206216
121 -0.000140 0.066720 -0.341081
122 -0.000262 0.066508 -0.339088
123 -0.000525 0.067374 -0.336176
124 -0.000352 0.067415 -0.336233
125 0.000603 0.065998 -0.349453
126 0.000828 0.065076 -0.350988
127 -0.000037 -0.029796 -0.204786
128 0.000020 -0.030130 -0.207342
129 -0.000009 -0.030806 -0.209793
130 -0.000121 -0.030736 -0.209533
131 0.000060 -0.028834 -0.196484
132 0.000034 -0.028644 -0.195791
133 -0.092721 -0.297777 0.386436
134 -1.236164 -0.761398 -0.705998
----------------------------------------
Tot 0.022998 -1.536991 -0.613911
----------------------------------------
Max 2.029133
Res 0.292673 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.029133 constrained
Stress-tensor-Voigt (kbar): -20.75 -20.95 -10.19 0.52 -0.39 0.41
(Free)E + p*V (eV/cell) -118031.5693
Target enthalpy (eV/cell) -118088.8045
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.818 -0.023 1.754 1.713 1.772 -0.100 -0.083 -0.111
0.006 0.004 0.004 0.007 0.007
2 6.738 1.820 -0.020 1.746 1.692 1.753 -0.097 -0.080 -0.103
0.006 0.004 0.004 0.006 0.007
3 6.792 1.850 -0.033 1.669 1.900 1.675 -0.073 -0.144 -0.082
0.006 0.007 0.005 0.006 0.007
4 6.802 1.846 -0.034 1.671 1.915 1.676 -0.080 -0.145 -0.078
0.006 0.007 0.005 0.007 0.007
5 6.797 1.828 -0.032 1.812 1.711 1.763 -0.129 -0.086 -0.099
0.008 0.008 0.004 0.004 0.006
6 6.792 1.855 -0.035 1.678 1.886 1.672 -0.080 -0.140 -0.076
0.006 0.007 0.005 0.007 0.007
7 6.798 1.840 -0.031 1.696 1.940 1.629 -0.085 -0.150 -0.070
0.007 0.006 0.004 0.006 0.006
8 6.778 1.829 -0.029 1.761 1.684 1.801 -0.101 -0.079 -0.117
0.006 0.004 0.004 0.007 0.007
9 6.765 1.825 -0.024 1.750 1.698 1.771 -0.096 -0.079 -0.110
0.007 0.005 0.004 0.007 0.008
10 6.796 1.843 -0.032 1.679 1.938 1.644 -0.079 -0.148 -0.077
0.007 0.007 0.004 0.006 0.006
11 6.782 1.863 -0.037 1.678 1.861 1.675 -0.075 -0.136 -0.079
0.006 0.007 0.006 0.007 0.007
12 6.770 1.815 -0.021 1.774 1.712 1.759 -0.118 -0.084 -0.094
0.007 0.008 0.004 0.004 0.006
25 6.782 1.856 -0.038 1.768 1.696 1.770 -0.103 -0.095 -0.103
0.006 0.006 0.006 0.007 0.006
26 6.832 1.859 -0.047 1.784 1.749 1.770 -0.109 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.756 1.753 1.738 -0.100 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.765 1.763 1.750 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.007 0.006
29 6.829 1.859 -0.046 1.786 1.738 1.774 -0.110 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.791 1.857 -0.039 1.769 1.704 1.773 -0.103 -0.097 -0.104
0.006 0.007 0.006 0.007 0.006
31 6.823 1.859 -0.046 1.777 1.732 1.780 -0.107 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
32 6.826 1.859 -0.046 1.778 1.734 1.782 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.748 1.778 1.735 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
34 6.827 1.860 -0.046 1.779 1.736 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.828 1.860 -0.046 1.779 1.737 1.778 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
36 6.808 1.859 -0.042 1.749 1.781 1.734 -0.100 -0.112 -0.096
0.006 0.008 0.006 0.008 0.006
49 6.821 1.855 -0.042 1.770 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.831 1.854 -0.043 1.773 1.759 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.777 1.754 1.774 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.828 1.854 -0.042 1.773 1.753 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.769 1.753 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.822 1.855 -0.042 1.763 1.764 1.764 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.764 1.761 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107
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 1.764 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 1.763 1.769 -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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.221 0.443 0.189 1.972 1.984 1.974 1.982 1.977 0.006
0.006 0.009 0.007 0.007 0.204 0.235 0.226
14 11.177 0.336 0.265 1.981 1.974 1.969 1.981 1.970 0.005
0.007 0.008 0.005 0.004 0.230 0.228 0.213
15 11.186 0.359 0.237 1.969 1.980 1.974 1.982 1.968 0.006
0.006 0.007 0.004 0.006 0.233 0.240 0.214
16 11.196 0.391 0.217 1.973 1.981 1.976 1.983 1.971 0.006
0.006 0.008 0.004 0.006 0.231 0.234 0.210
17 11.167 0.308 0.287 1.982 1.972 1.967 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.231 0.213
18 11.218 0.449 0.185 1.971 1.983 1.974 1.983 1.979 0.006
0.006 0.009 0.007 0.007 0.206 0.232 0.221
19 11.178 0.327 0.275 1.974 1.979 1.968 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.221 0.230 0.223
20 11.168 0.313 0.285 1.972 1.979 1.967 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.231 0.223
21 11.162 0.318 0.242 1.970 1.979 1.973 1.980 1.971 0.006
0.005 0.007 0.004 0.006 0.232 0.235 0.234
22 11.163 0.315 0.280 1.972 1.979 1.968 1.975 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.229 0.219
23 11.162 0.319 0.276 1.976 1.979 1.967 1.975 1.977 0.004
0.006 0.008 0.008 0.005 0.215 0.226 0.224
24 11.161 0.319 0.241 1.969 1.981 1.973 1.980 1.972 0.006
0.004 0.007 0.004 0.007 0.232 0.234 0.232
37 11.210 0.402 0.201 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.229
38 11.168 0.334 0.234 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
39 11.176 0.340 0.233 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
40 11.204 0.395 0.205 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.227
41 11.177 0.346 0.229 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.231 0.230
42 11.179 0.351 0.226 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.230 0.230
43 11.190 0.361 0.223 1.977 1.980 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.231 0.231
44 11.185 0.353 0.229 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.233
45 11.189 0.356 0.227 1.977 1.980 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.234
46 11.176 0.343 0.232 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.231
47 11.200 0.378 0.215 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.231
48 11.194 0.371 0.218 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.231
61 11.167 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
62 11.172 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.169 0.324 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
64 11.166 0.321 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.172 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
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 0.229 0.228
68 11.176 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 0.232 0.229
69 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.228
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 0.231 0.229 0.228
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 0.229 0.232 0.229
72 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 0.229 0.228
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 11.170 0.321 0.244 1.975 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 0.232
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 0.008 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.029 0.473 0.039 0.222 0.238 0.225 0.098 0.072 0.100
0.140 0.103 0.081 0.099 0.139
134 2.001 0.520 0.036 0.228 0.225 0.235 0.090 0.064 0.095
0.127 0.086 0.081 0.086 0.127
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0466
* Maximum dynamic memory allocated = 321 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.46938347 0.42520602 0.38375007 1 1 O
0.50785970 0.92934863 0.38418661 1 2 O
0.98777292 0.16782155 0.37852480 1 3 O
0.98281301 0.66941258 0.37677090 1 4 O
0.64933542 0.15182049 0.38476639 1 5 O
0.65069314 0.66587078 0.37759033 1 6 O
0.81431661 0.41611582 0.37820624 1 7 O
0.79870199 0.93286537 0.38259931 1 8 O
0.16868719 0.42802649 0.38378267 1 9 O
0.15220530 0.91577160 0.37707794 1 10 O
0.31691407 0.16866095 0.37948856 1 11 O
0.31903386 0.65346392 0.38462860 1 12 O
0.65075825 0.33341025 0.36842034 2 13 Zn
0.65252721 0.82131598 0.36290366 2 14 Zn
0.98308007 0.33370048 0.36810472 2 15 Zn
0.98951403 0.83188847 0.36624359 2 16 Zn
0.31513252 0.31949089 0.36273248 2 17 Zn
0.31406715 0.83008994 0.36833434 2 18 Zn
0.47044822 0.09455390 0.36368819 2 19 Zn
0.49653452 0.58965946 0.36205820 2 20 Zn
0.15133709 0.08441203 0.36727149 2 21 Zn
0.13742247 0.59011939 0.36223414 2 22 Zn
0.82939390 0.10156699 0.36238508 2 23 Zn
0.81821036 0.58188254 0.36716647 2 24 Zn
0.64694307 0.32707778 0.32590831 1 25 O
0.65038469 0.83055715 0.32161610 1 26 O
0.98625753 0.33057505 0.32437235 1 27 O
0.98276919 0.83043787 0.32328428 1 28 O
0.31858610 0.33046735 0.32200404 1 29 O
0.32115607 0.82636542 0.32556337 1 30 O
0.48582486 0.08015952 0.32250449 1 31 O
0.48220374 0.58001061 0.32161535 1 32 O
0.15206730 0.08048846 0.32313887 1 33 O
0.15406739 0.58026571 0.32165093 1 34 O
0.81547421 0.08121016 0.32192382 1 35 O
0.81684945 0.57952556 0.32302469 1 36 O
0.81847710 0.41192544 0.30980178 2 37 Zn
0.81921156 0.91295826 0.30861730 2 38 Zn
0.14866359 0.41144668 0.30859929 2 39 Zn
0.15157955 0.91326161 0.30977659 2 40 Zn
0.48608441 0.41175054 0.30854781 2 41 Zn
0.48190402 0.91230852 0.30883655 2 42 Zn
0.65060423 0.16448211 0.30741678 2 43 Zn
0.65385980 0.66146044 0.30817706 2 44 Zn
0.31540677 0.16202421 0.30815756 2 45 Zn
0.31775831 0.66440980 0.30722883 2 46 Zn
0.98741377 0.16455260 0.30877945 2 47 Zn
0.98164871 0.66284398 0.30877540 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31812341 0.50009197 0.39643743 4 133 Al
0.64973243 -0.00219953 0.39673192 4 134 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 -3.8989 D
Electric field for dipole correction = 0.000000 0.000000 0.001078 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6074 -118088.3352 -118088.3352 0.2052 -4.2405
Dipole moment in unit cell = 0.0000 -0.0000 -3.7594 D
Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e
siesta: 2 -118090.3504 -118088.8841 -118088.8841 0.1449 -4.1312
Dipole moment in unit cell = 0.0000 -0.0000 -3.8318 D
Electric field for dipole correction = 0.000000 0.000000 0.001059 Ry/Bohr/e
siesta: 3 -118089.4407 -118088.8018 -118088.8018 0.0535 -4.2023
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: 4 -118089.4192 -118088.8151 -118088.8151 0.0552 -4.2036
Dipole moment in unit cell = 0.0000 -0.0000 -3.9755 D
Electric field for dipole correction = 0.000000 0.000000 0.001099 Ry/Bohr/e
siesta: 5 -118089.3599 -118089.1180 -118089.1180 0.0218 -4.1931
Dipole moment in unit cell = 0.0000 -0.0000 -3.8787 D
Electric field for dipole correction = 0.000000 0.000000 0.001072 Ry/Bohr/e
siesta: 6 -118089.3507 -118089.1591 -118089.1591 0.0175 -4.1999
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: 7 -118089.3416 -118089.2578 -118089.2578 0.0040 -4.2170
Dipole moment in unit cell = 0.0000 -0.0000 -3.7943 D
Electric field for dipole correction = 0.000000 0.000000 0.001049 Ry/Bohr/e
siesta: 8 -118089.3384 -118089.2813 -118089.2813 0.0024 -4.2066
Dipole moment in unit cell = 0.0000 -0.0000 -3.8301 D
Electric field for dipole correction = 0.000000 0.000000 0.001059 Ry/Bohr/e
siesta: 9 -118089.3379 -118089.2918 -118089.2918 0.0020 -4.2040
Dipole moment in unit cell = 0.0000 -0.0000 -3.8094 D
Electric field for dipole correction = 0.000000 0.000000 0.001053 Ry/Bohr/e
siesta: 10 -118089.3378 -118089.3126 -118089.3126 0.0018 -4.2111
Dipole moment in unit cell = 0.0000 -0.0000 -3.8128 D
Electric field for dipole correction = 0.000000 0.000000 0.001054 Ry/Bohr/e
siesta: 11 -118089.3378 -118089.3136 -118089.3136 0.0018 -4.2109
Dipole moment in unit cell = 0.0000 -0.0000 -3.8244 D
Electric field for dipole correction = 0.000000 0.000000 0.001057 Ry/Bohr/e
siesta: 12 -118089.3377 -118089.3257 -118089.3257 0.0004 -4.2096
Dipole moment in unit cell = 0.0000 -0.0000 -3.8185 D
Electric field for dipole correction = 0.000000 0.000000 0.001055 Ry/Bohr/e
siesta: E_KS(eV) = -118089.3287
siesta: Atomic forces (eV/Ang):
1 -0.750145 0.282877 0.140838
2 -1.518890 -0.846365 -0.412713
3 0.115934 0.494381 0.116848
4 -0.157116 -0.178563 0.253278
5 -0.062271 -0.524080 0.041196
6 -0.038172 0.036453 0.338314
7 0.234808 -0.252942 0.049401
8 -0.084529 -0.185008 0.007426
9 0.503401 0.248465 0.045977
10 0.176394 0.107365 0.150260
11 -0.173985 -0.033147 0.363069
12 0.061774 -1.034779 -0.010571
13 0.012565 -0.086913 0.330850
14 0.202999 -0.361572 -0.324891
15 -0.116836 0.080188 0.156870
16 -0.281909 0.279095 0.119342
17 0.030793 -0.059547 -0.126906
18 0.304187 -0.121658 0.168011
19 0.163516 0.024751 -0.519284
20 0.112340 -0.105061 -0.141650
21 -0.025919 -0.217267 0.175603
22 -0.162866 0.057845 -0.102360
23 -0.027134 -0.259492 0.098773
24 -0.020160 -0.218633 0.157605
25 -0.033962 -0.021660 0.032425
26 -0.008912 -0.054641 0.365209
27 0.020164 -0.004566 0.153585
28 0.024605 -0.020846 0.119403
29 -0.087679 0.016569 0.209089
30 0.042005 -0.002918 0.245245
31 -0.087540 0.057451 0.174359
32 0.056485 -0.056224 0.061535
33 0.009488 0.033245 -0.020818
34 -0.056955 -0.076120 0.114143
35 0.051261 0.096350 -0.015561
36 0.005793 -0.061612 -0.063099
37 -0.236837 0.011977 0.132710
38 -0.034841 -0.080094 0.036141
39 0.054264 0.109643 -0.019939
40 0.037289 -0.180709 0.099237
41 0.123436 -0.016954 0.070623
42 0.002545 -0.026363 0.040657
43 -0.026020 0.065616 0.083645
44 -0.038572 0.145627 -0.233296
45 0.116872 -0.084633 -0.224806
46 0.000816 0.145081 0.079613
47 -0.054340 -0.092825 0.021648
48 0.019015 0.127710 -0.013742
49 -0.087257 -0.124363 0.568285
50 -0.041987 0.044662 0.046544
51 0.037910 -0.003970 0.118544
52 0.113568 -0.075276 0.523978
53 0.048523 -0.034847 0.190641
54 -0.068911 0.002840 0.266905
55 -0.047810 0.077811 0.317840
56 -0.071056 -0.009105 0.393139
57 -0.022918 0.039203 0.471961
58 0.033799 -0.023321 0.446223
59 0.070046 0.031062 0.415644
60 0.029272 0.054584 0.191438
61 0.101663 -0.015785 -0.077349
62 0.029522 0.035052 -0.021704
63 -0.068125 0.007835 -0.134080
64 0.093171 0.055686 -0.131510
65 -0.025080 -0.007920 -0.033284
66 -0.114867 0.029460 -0.083231
67 -0.048489 -0.068708 -0.226743
68 -0.071078 0.051933 -0.287819
69 -0.031368 -0.067795 -0.200661
70 0.022253 -0.057785 -0.143080
71 0.083585 0.032821 -0.304143
72 0.050930 -0.053430 -0.176932
73 -0.018787 0.014588 0.037127
74 -0.009445 -0.005257 0.014815
75 0.013055 0.008719 0.061607
76 -0.010829 -0.004162 0.065372
77 0.010409 0.007188 0.018256
78 0.025035 -0.001613 0.035425
79 0.012630 0.008590 0.093002
80 0.014005 -0.009925 0.080952
81 0.003156 0.007423 0.058012
82 0.000053 0.007463 0.047789
83 -0.013284 -0.007433 0.095787
84 -0.012465 0.004778 0.080884
85 0.005076 0.035677 0.062392
86 -0.005848 0.042569 0.068522
87 -0.015781 0.033595 0.057060
88 -0.012469 0.038484 0.039540
89 0.008603 0.029470 0.039777
90 0.015303 0.036679 0.063347
91 -0.010607 -0.011764 -0.136600
92 -0.012632 -0.018394 -0.134743
93 0.012411 -0.004702 -0.136275
94 0.010630 -0.026244 -0.137364
95 -0.002730 -0.016796 -0.155966
96 0.001477 -0.022572 -0.146402
97 0.003420 0.024069 0.172767
98 0.003331 0.020889 0.170923
99 -0.000941 0.023443 0.167991
100 0.001514 0.020654 0.165191
101 -0.001911 0.023310 0.173185
102 -0.003198 0.021041 0.170684
103 -0.000466 -0.021585 0.027644
104 -0.000125 -0.018697 0.025977
105 -0.001065 -0.020035 0.031846
106 -0.001220 -0.017727 0.028076
107 0.001980 -0.019456 0.028523
108 0.002538 -0.018266 0.026714
109 -0.000055 -0.168534 -0.175706
110 0.000337 -0.164441 -0.175871
111 -0.002185 -0.168913 -0.173217
112 -0.002452 -0.164908 -0.173754
113 0.001166 -0.167879 -0.175053
114 0.001193 -0.166253 -0.172602
115 -0.000815 0.067668 -0.205016
116 -0.000884 0.068070 -0.203449
117 0.001831 0.067991 -0.206602
118 0.000993 0.066820 -0.206778
119 -0.001326 0.065602 -0.208330
120 -0.001980 0.068422 -0.205927
121 -0.000166 0.066830 -0.340696
122 -0.000221 0.066502 -0.338717
123 -0.000555 0.067512 -0.335815
124 -0.000346 0.067382 -0.335854
125 0.000644 0.066159 -0.349093
126 0.000784 0.065041 -0.350644
127 -0.000038 -0.029858 -0.205203
128 0.000026 -0.030191 -0.207768
129 -0.000019 -0.030864 -0.210210
130 -0.000115 -0.030800 -0.209959
131 0.000072 -0.028886 -0.196905
132 0.000021 -0.028715 -0.196214
133 0.309398 0.430167 -0.712309
134 1.480374 1.572145 -0.354039
----------------------------------------
Tot 0.208965 -1.133784 -0.609995
----------------------------------------
Max 1.572145
Res 0.213320 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.572145 constrained
Stress-tensor-Voigt (kbar): -19.36 -18.43 -9.55 -0.29 -0.87 -0.35
(Free)E + p*V (eV/cell) -118037.1244
Target enthalpy (eV/cell) -118089.3287
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.725 1.815 -0.015 1.736 1.710 1.715 -0.092 -0.080 -0.092
0.006 0.004 0.004 0.006 0.007
2 6.781 1.824 -0.026 1.755 1.710 1.784 -0.101 -0.081 -0.115
0.007 0.004 0.004 0.007 0.008
3 6.791 1.853 -0.034 1.679 1.891 1.669 -0.081 -0.142 -0.076
0.006 0.007 0.005 0.007 0.006
4 6.799 1.848 -0.034 1.669 1.910 1.678 -0.078 -0.145 -0.080
0.006 0.007 0.005 0.006 0.007
5 6.735 1.816 -0.018 1.711 1.719 1.753 -0.096 -0.085 -0.094
0.007 0.007 0.004 0.004 0.006
6 6.793 1.857 -0.036 1.669 1.883 1.683 -0.075 -0.139 -0.081
0.006 0.007 0.005 0.007 0.007
7 6.788 1.843 -0.030 1.689 1.930 1.634 -0.082 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.741 1.822 -0.020 1.742 1.695 1.743 -0.093 -0.077 -0.101
0.007 0.004 0.004 0.007 0.007
9 6.737 1.821 -0.019 1.739 1.704 1.728 -0.092 -0.079 -0.097
0.007 0.005 0.004 0.007 0.008
10 6.794 1.843 -0.031 1.690 1.935 1.635 -0.083 -0.149 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.788 1.863 -0.038 1.674 1.859 1.686 -0.075 -0.135 -0.080
0.006 0.007 0.006 0.007 0.007
12 6.717 1.811 -0.013 1.683 1.711 1.758 -0.089 -0.081 -0.091
0.007 0.007 0.004 0.004 0.006
25 6.785 1.856 -0.038 1.770 1.702 1.767 -0.103 -0.096 -0.103
0.006 0.007 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.779 1.743 1.767 -0.108 -0.102 -0.105
0.007 0.008 0.005 0.008 0.007
27 6.800 1.858 -0.041 1.763 1.750 1.744 -0.102 -0.106 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.810 1.858 -0.042 1.763 1.761 1.749 -0.103 -0.108 -0.101
0.006 0.008 0.006 0.007 0.006
29 6.824 1.858 -0.045 1.786 1.734 1.771 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.788 1.857 -0.039 1.767 1.704 1.771 -0.102 -0.097 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.812 1.858 -0.043 1.771 1.729 1.775 -0.105 -0.100 -0.105
0.007 0.007 0.006 0.007 0.007
32 6.825 1.859 -0.046 1.778 1.732 1.782 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.806 1.858 -0.042 1.749 1.776 1.739 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
34 6.823 1.859 -0.046 1.777 1.734 1.778 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.822 1.859 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.808 1.859 -0.042 1.750 1.780 1.737 -0.100 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
49 6.819 1.855 -0.042 1.769 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.007 0.006
50 6.833 1.854 -0.043 1.773 1.760 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.773 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.829 1.854 -0.043 1.773 1.755 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
55 6.829 1.855 -0.044 1.770 1.754 1.775 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.042 1.765 1.764 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.043 1.765 1.761 1.767 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107
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 1.764 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 1.763 1.769 -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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.202 0.406 0.201 1.971 1.982 1.974 1.981 1.976 0.006
0.006 0.009 0.007 0.007 0.210 0.238 0.228
14 11.168 0.317 0.281 1.982 1.973 1.970 1.981 1.967 0.006
0.007 0.008 0.006 0.004 0.226 0.233 0.210
15 11.204 0.388 0.215 1.974 1.981 1.975 1.982 1.971 0.006
0.006 0.008 0.005 0.006 0.235 0.235 0.216
16 11.183 0.370 0.222 1.973 1.980 1.975 1.982 1.970 0.006
0.006 0.008 0.004 0.006 0.232 0.236 0.213
17 11.172 0.306 0.292 1.982 1.971 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.234 0.212
18 11.202 0.420 0.196 1.971 1.982 1.974 1.982 1.977 0.006
0.006 0.009 0.007 0.007 0.210 0.236 0.220
19 11.172 0.314 0.285 1.972 1.978 1.970 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.214 0.234 0.224
20 11.171 0.312 0.287 1.971 1.978 1.968 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.217 0.233 0.223
21 11.181 0.341 0.231 1.973 1.980 1.975 1.980 1.973 0.006
0.004 0.007 0.004 0.006 0.236 0.233 0.232
22 11.167 0.314 0.283 1.971 1.979 1.968 1.975 1.978 0.004
0.007 0.008 0.007 0.005 0.215 0.232 0.222
23 11.163 0.315 0.280 1.973 1.979 1.969 1.974 1.976 0.004
0.006 0.008 0.007 0.005 0.213 0.230 0.224
24 11.179 0.340 0.231 1.971 1.980 1.974 1.981 1.973 0.006
0.004 0.007 0.004 0.006 0.235 0.234 0.232
37 11.213 0.408 0.198 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.228 0.229
38 11.169 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.232
40 11.206 0.399 0.202 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.233 0.227 0.228
41 11.179 0.348 0.228 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.230
42 11.184 0.356 0.223 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.233
44 11.184 0.351 0.229 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
45 11.190 0.356 0.227 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.235
46 11.176 0.345 0.230 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.230
47 11.201 0.377 0.216 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.233
48 11.194 0.372 0.217 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.231
61 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.167 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
64 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 0.229 0.230 0.232
65 11.171 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
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 0.230 0.229 0.228
68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.229
69 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 0.231 0.231 0.229
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 0.231 0.229 0.228
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.229
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.228
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 11.170 0.321 0.244 1.975 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 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.150 0.588 0.030 0.226 0.241 0.223 0.113 0.069 0.110
0.138 0.099 0.080 0.096 0.137
134 2.074 0.533 0.034 0.224 0.237 0.222 0.110 0.069 0.099
0.134 0.094 0.080 0.098 0.139
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 323 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.46773867 0.42603236 0.38381454 1 1 O
0.50804562 0.92943729 0.38408271 1 2 O
0.98833066 0.16883568 0.37845429 1 3 O
0.98232332 0.66896302 0.37669306 1 4 O
0.64955023 0.14988137 0.38475054 1 5 O
0.65121813 0.66508911 0.37751210 1 6 O
0.81531174 0.41579610 0.37809198 1 7 O
0.79733509 0.93358330 0.38258927 1 8 O
0.16997744 0.42854660 0.38383554 1 9 O
0.15203960 0.91675436 0.37701150 1 10 O
0.31611141 0.16867308 0.37943468 1 11 O
0.31898159 0.65177168 0.38474902 1 12 O
0.65142640 0.33344308 0.36837184 2 13 Zn
0.65256280 0.82170411 0.36278792 2 14 Zn
0.98203081 0.33318482 0.36819486 2 15 Zn
0.98974759 0.83178594 0.36617100 2 16 Zn
0.31532595 0.31972648 0.36267859 2 17 Zn
0.31367946 0.83018616 0.36819255 2 18 Zn
0.47101947 0.09478133 0.36355728 2 19 Zn
0.49627941 0.58987170 0.36205912 2 20 Zn
0.15144228 0.08420124 0.36730525 2 21 Zn
0.13776565 0.59029639 0.36219867 2 22 Zn
0.82823779 0.10168173 0.36231599 2 23 Zn
0.81829964 0.58223661 0.36721085 2 24 Zn
0.64708844 0.32726832 0.32578985 1 25 O
0.65033181 0.83059706 0.32160143 1 26 O
0.98627491 0.33058907 0.32435119 1 27 O
0.98276665 0.83041991 0.32322931 1 28 O
0.31855278 0.33046658 0.32203735 1 29 O
0.32105668 0.82636469 0.32546920 1 30 O
0.48577373 0.08016517 0.32259774 1 31 O
0.48219666 0.58000118 0.32164821 1 32 O
0.15203557 0.08056198 0.32317922 1 33 O
0.15407886 0.58021936 0.32167656 1 34 O
0.81555508 0.08124500 0.32198445 1 35 O
0.81685132 0.57951737 0.32306183 1 36 O
0.81851464 0.41206871 0.30974221 2 37 Zn
0.81909789 0.91291504 0.30865198 2 38 Zn
0.14885972 0.41153698 0.30858456 2 39 Zn
0.15148960 0.91333590 0.30976993 2 40 Zn
0.48585894 0.41182488 0.30853303 2 41 Zn
0.48215087 0.91240964 0.30888627 2 42 Zn
0.65052938 0.16423941 0.30748960 2 43 Zn
0.65389599 0.66151785 0.30824612 2 44 Zn
0.31550002 0.16193957 0.30822283 2 45 Zn
0.31770122 0.66435013 0.30722633 2 46 Zn
0.98731419 0.16440099 0.30875965 2 47 Zn
0.98165514 0.66286624 0.30879819 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31818394 0.50035514 0.39643433 4 133 Al
0.65111184 -0.00124463 0.39711872 4 134 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 -3.6535 D
Electric field for dipole correction = 0.000000 0.000000 0.001010 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.3967 -118089.5203 -118089.5203 0.0426 -4.1963
Dipole moment in unit cell = 0.0000 -0.0000 -4.1414 D
Electric field for dipole correction = 0.000000 0.000000 0.001145 Ry/Bohr/e
siesta: 2 -118089.4242 -118089.3625 -118089.3625 0.0275 -4.1662
Dipole moment in unit cell = 0.0000 -0.0000 -3.9211 D
Electric field for dipole correction = 0.000000 0.000000 0.001084 Ry/Bohr/e
siesta: 3 -118089.3890 -118089.4381 -118089.4381 0.0122 -4.1829
Dipole moment in unit cell = 0.0000 -0.0000 -3.7539 D
Electric field for dipole correction = 0.000000 0.000000 0.001038 Ry/Bohr/e
siesta: 4 -118089.3857 -118089.4017 -118089.4017 0.0053 -4.1995
Dipole moment in unit cell = 0.0000 -0.0000 -3.6838 D
Electric field for dipole correction = 0.000000 0.000000 0.001018 Ry/Bohr/e
siesta: 5 -118089.3857 -118089.3930 -118089.3930 0.0051 -4.2050
Dipole moment in unit cell = 0.0000 -0.0000 -3.8077 D
Electric field for dipole correction = 0.000000 0.000000 0.001052 Ry/Bohr/e
siesta: 6 -118089.3839 -118089.3819 -118089.3819 0.0014 -4.1930
Dipole moment in unit cell = 0.0000 -0.0000 -3.8082 D
Electric field for dipole correction = 0.000000 0.000000 0.001053 Ry/Bohr/e
siesta: 7 -118089.3839 -118089.3816 -118089.3816 0.0014 -4.1930
Dipole moment in unit cell = 0.0000 -0.0000 -3.7647 D
Electric field for dipole correction = 0.000000 0.000000 0.001041 Ry/Bohr/e
siesta: 8 -118089.3838 -118089.3817 -118089.3817 0.0005 -4.1969
Dipole moment in unit cell = 0.0000 -0.0000 -3.7659 D
Electric field for dipole correction = 0.000000 0.000000 0.001041 Ry/Bohr/e
siesta: E_KS(eV) = -118089.3821
siesta: Atomic forces (eV/Ang):
1 -0.430022 0.105765 0.045515
2 -1.172572 -0.658304 -0.255019
3 -0.083185 0.169277 0.087725
4 -0.007483 -0.025304 0.252272
5 -0.067719 -0.019675 0.018092
6 -0.139957 0.251613 0.300095
7 0.019106 -0.144477 0.115925
8 0.272251 -0.341844 -0.045670
9 0.211369 0.120124 -0.035106
10 0.172959 -0.122619 0.157981
11 0.072963 -0.038435 0.304507
12 0.053724 -0.533704 -0.126192
13 -0.092046 -0.036452 0.314274
14 0.148082 -0.445083 -0.144146
15 0.139045 0.135217 0.051578
16 -0.248122 0.237055 0.139960
17 -0.002364 -0.108359 -0.050771
18 0.289496 -0.121958 0.209407
19 0.034183 0.016601 -0.262312
20 0.125238 -0.132779 -0.113239
21 -0.097399 -0.082862 0.130843
22 -0.173654 0.011727 -0.046663
23 0.347788 -0.159111 0.183719
24 -0.037703 -0.342729 0.099401
25 -0.050391 -0.052793 0.111164
26 0.005797 -0.056365 0.344615
27 0.015864 -0.005130 0.122791
28 0.022154 -0.014014 0.144309
29 -0.065483 0.012590 0.146055
30 0.043455 0.001343 0.277973
31 -0.064131 0.050558 0.088982
32 0.046487 -0.042774 0.030736
33 0.009187 0.010498 -0.053533
34 -0.051293 -0.050718 0.078455
35 0.029707 0.068140 -0.076511
36 0.009168 -0.050807 -0.082343
37 -0.195248 -0.016819 0.161380
38 -0.011083 -0.058584 0.004627
39 0.017765 0.071304 -0.003281
40 0.044708 -0.154644 0.083549
41 0.132912 -0.022185 0.064720
42 -0.027847 -0.034522 -0.005628
43 -0.013315 0.084891 0.001718
44 -0.037354 0.110002 -0.229875
45 0.086704 -0.052687 -0.230934
46 0.011653 0.126480 0.065244
47 -0.029225 -0.052422 0.037076
48 0.010902 0.092673 -0.030476
49 -0.088943 -0.121047 0.544804
50 -0.042798 0.047363 0.069802
51 0.041869 -0.000093 0.109008
52 0.112057 -0.075488 0.522577
53 0.046807 -0.033001 0.185883
54 -0.067438 0.006090 0.293466
55 -0.048038 0.071262 0.351999
56 -0.071296 -0.008048 0.413185
57 -0.026677 0.033036 0.465338
58 0.034918 -0.022661 0.452513
59 0.073258 0.027782 0.437965
60 0.028879 0.053721 0.192261
61 0.100883 -0.013290 -0.080544
62 0.027708 0.036895 -0.020524
63 -0.069733 0.010665 -0.136534
64 0.096657 0.057814 -0.130847
65 -0.022734 -0.005655 -0.031978
66 -0.116372 0.028909 -0.084650
67 -0.049759 -0.071406 -0.227048
68 -0.070814 0.051909 -0.286032
69 -0.030499 -0.067600 -0.196405
70 0.022940 -0.059841 -0.143488
71 0.083949 0.031562 -0.301329
72 0.050166 -0.057761 -0.178438
73 -0.018800 0.014143 0.037135
74 -0.009257 -0.005197 0.013824
75 0.013230 0.008211 0.060914
76 -0.011138 -0.004198 0.065035
77 0.010275 0.006850 0.017935
78 0.025134 -0.001229 0.034984
79 0.012801 0.008641 0.092389
80 0.014115 -0.009873 0.081882
81 0.003128 0.007190 0.058115
82 -0.000166 0.007792 0.048343
83 -0.013405 -0.007614 0.096087
84 -0.012417 0.005360 0.081102
85 0.005217 0.035745 0.062367
86 -0.006033 0.042052 0.068695
87 -0.015709 0.033757 0.057528
88 -0.012488 0.037940 0.039383
89 0.008384 0.029400 0.039896
90 0.015506 0.036281 0.063928
91 -0.010453 -0.011741 -0.136321
92 -0.012722 -0.018008 -0.134873
93 0.012498 -0.004361 -0.136061
94 0.010517 -0.026120 -0.137679
95 -0.002973 -0.016779 -0.155906
96 0.001680 -0.022167 -0.146600
97 0.003408 0.023983 0.172652
98 0.003335 0.020986 0.170939
99 -0.000970 0.023371 0.167976
100 0.001558 0.020771 0.165109
101 -0.001860 0.023247 0.173158
102 -0.003234 0.021130 0.170608
103 -0.000475 -0.021585 0.027595
104 -0.000109 -0.018679 0.026037
105 -0.001039 -0.019991 0.031776
106 -0.001239 -0.017765 0.028128
107 0.001976 -0.019398 0.028433
108 0.002549 -0.018299 0.026840
109 -0.000073 -0.168485 -0.175605
110 0.000366 -0.164494 -0.175781
111 -0.002147 -0.168836 -0.173133
112 -0.002486 -0.164969 -0.173653
113 0.001148 -0.167838 -0.175000
114 0.001192 -0.166292 -0.172458
115 -0.000810 0.067705 -0.204971
116 -0.000903 0.067985 -0.203438
117 0.001823 0.068020 -0.206561
118 0.000992 0.066757 -0.206759
119 -0.001325 0.065612 -0.208241
120 -0.001960 0.068372 -0.205954
121 -0.000160 0.066741 -0.341212
122 -0.000238 0.066429 -0.339226
123 -0.000550 0.067409 -0.336318
124 -0.000346 0.067324 -0.336367
125 0.000644 0.066052 -0.349597
126 0.000794 0.064976 -0.351148
127 -0.000037 -0.029769 -0.204583
128 0.000025 -0.030102 -0.207146
129 -0.000018 -0.030777 -0.209591
130 -0.000116 -0.030711 -0.209337
131 0.000070 -0.028800 -0.196284
132 0.000023 -0.028625 -0.195593
133 0.240151 0.313470 -0.524827
134 0.783505 1.064141 -0.524672
----------------------------------------
Tot 0.320452 -1.216042 -0.642126
----------------------------------------
Max 1.172572
Res 0.169637 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.172572 constrained
Stress-tensor-Voigt (kbar): -19.56 -18.83 -9.62 -0.11 -0.78 -0.18
(Free)E + p*V (eV/cell) -118036.4339
Target enthalpy (eV/cell) -118089.3821
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.734 1.815 -0.017 1.739 1.710 1.728 -0.094 -0.081 -0.096
0.006 0.004 0.004 0.006 0.007
2 6.771 1.823 -0.025 1.754 1.707 1.777 -0.100 -0.081 -0.113
0.006 0.004 0.004 0.007 0.008
3 6.791 1.853 -0.034 1.677 1.894 1.671 -0.079 -0.142 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.800 1.847 -0.034 1.670 1.911 1.677 -0.078 -0.145 -0.079
0.006 0.007 0.005 0.006 0.007
5 6.747 1.818 -0.020 1.733 1.716 1.755 -0.103 -0.085 -0.095
0.007 0.007 0.004 0.004 0.006
6 6.793 1.856 -0.036 1.671 1.884 1.681 -0.076 -0.139 -0.080
0.006 0.007 0.005 0.007 0.007
7 6.791 1.843 -0.031 1.691 1.932 1.633 -0.083 -0.149 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.749 1.824 -0.022 1.746 1.692 1.757 -0.095 -0.077 -0.105
0.007 0.004 0.004 0.007 0.007
9 6.743 1.822 -0.020 1.741 1.703 1.738 -0.093 -0.079 -0.099
0.007 0.005 0.004 0.007 0.008
10 6.795 1.843 -0.031 1.688 1.936 1.637 -0.082 -0.149 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.787 1.864 -0.038 1.675 1.860 1.684 -0.075 -0.135 -0.080
0.006 0.007 0.006 0.007 0.007
12 6.728 1.811 -0.014 1.702 1.711 1.758 -0.094 -0.082 -0.092
0.007 0.007 0.004 0.004 0.006
25 6.785 1.856 -0.038 1.769 1.701 1.768 -0.103 -0.096 -0.103
0.006 0.006 0.006 0.007 0.006
26 6.825 1.859 -0.045 1.780 1.745 1.768 -0.108 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.041 1.762 1.751 1.743 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.811 1.858 -0.043 1.763 1.761 1.749 -0.103 -0.108 -0.101
0.006 0.008 0.006 0.007 0.006
29 6.825 1.858 -0.045 1.786 1.735 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.788 1.857 -0.039 1.767 1.704 1.771 -0.102 -0.097 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.814 1.858 -0.044 1.772 1.730 1.776 -0.106 -0.099 -0.106
0.007 0.008 0.006 0.007 0.007
32 6.825 1.859 -0.046 1.778 1.733 1.782 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.806 1.859 -0.042 1.749 1.776 1.738 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
34 6.824 1.859 -0.046 1.778 1.735 1.778 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.823 1.859 -0.045 1.775 1.739 1.776 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.808 1.859 -0.042 1.749 1.780 1.736 -0.100 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
49 6.819 1.855 -0.042 1.769 1.753 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.832 1.854 -0.043 1.773 1.760 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.776 1.754 1.773 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.829 1.854 -0.043 1.773 1.755 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
55 6.829 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.764 1.764 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.760 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.762 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.765 1.761 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.772 1.756 1.776 -0.107 -0.105 -0.107
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 1.764 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 1.763 1.769 -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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.206 0.414 0.198 1.972 1.983 1.974 1.981 1.977 0.006
0.006 0.009 0.007 0.007 0.208 0.238 0.228
14 11.170 0.321 0.278 1.981 1.973 1.969 1.981 1.968 0.006
0.007 0.008 0.006 0.004 0.227 0.232 0.211
15 11.200 0.382 0.219 1.973 1.981 1.975 1.982 1.970 0.006
0.006 0.008 0.005 0.006 0.235 0.237 0.215
16 11.186 0.374 0.221 1.973 1.980 1.975 1.982 1.971 0.006
0.006 0.008 0.004 0.006 0.232 0.236 0.212
17 11.171 0.307 0.291 1.982 1.972 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.234 0.212
18 11.205 0.427 0.193 1.971 1.982 1.974 1.982 1.977 0.006
0.006 0.009 0.007 0.007 0.209 0.235 0.220
19 11.173 0.317 0.283 1.972 1.978 1.970 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.216 0.233 0.224
20 11.171 0.312 0.287 1.971 1.978 1.968 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.217 0.233 0.223
21 11.177 0.336 0.234 1.972 1.980 1.974 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.235 0.234 0.232
22 11.166 0.314 0.283 1.971 1.979 1.968 1.975 1.978 0.004
0.007 0.008 0.007 0.005 0.215 0.232 0.221
23 11.163 0.316 0.279 1.974 1.979 1.969 1.974 1.976 0.004
0.006 0.008 0.007 0.005 0.213 0.229 0.224
24 11.175 0.336 0.233 1.971 1.980 1.974 1.981 1.973 0.006
0.004 0.007 0.004 0.006 0.234 0.234 0.232
37 11.213 0.407 0.199 1.978 1.980 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.227 0.229
38 11.169 0.337 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.177 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
40 11.205 0.398 0.203 1.977 1.980 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.233 0.227 0.228
41 11.179 0.348 0.228 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.230
42 11.183 0.355 0.224 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.230 0.230 0.231
43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.232
44 11.184 0.352 0.229 1.976 1.980 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
45 11.190 0.356 0.227 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.235
46 11.176 0.344 0.230 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.230
47 11.201 0.377 0.215 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.233
48 11.194 0.372 0.218 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.231
61 11.166 0.323 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.233
63 11.167 0.323 0.241 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
64 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 0.229 0.230 0.232
65 11.171 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.166 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
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 0.230 0.229 0.228
68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.229
69 11.176 0.343 0.229 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 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.228
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.229
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.228
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 11.170 0.321 0.244 1.975 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 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.125 0.563 0.032 0.225 0.241 0.224 0.110 0.070 0.108
0.138 0.100 0.080 0.097 0.138
134 2.060 0.531 0.034 0.225 0.235 0.225 0.106 0.068 0.099
0.132 0.092 0.080 0.095 0.136
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0365
* Maximum dynamic memory allocated = 324 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.46704776 0.42543411 0.38378339 1 1 O
0.49884691 0.92496755 0.38385428 1 2 O
0.98682530 0.16836119 0.37869926 1 3 O
0.98303334 0.66950057 0.37720190 1 4 O
0.64869940 0.15278864 0.38480312 1 5 O
0.64933278 0.66796855 0.37809490 1 6 O
0.81389848 0.41534630 0.37844872 1 7 O
0.80154387 0.93021005 0.38253495 1 8 O
0.16956257 0.42852237 0.38369890 1 9 O
0.15361299 0.91440863 0.37735786 1 10 O
0.31792266 0.16840123 0.37998612 1 11 O
0.31947157 0.65091059 0.38436689 1 12 O
0.64968082 0.33315186 0.36892983 2 13 Zn
0.65363198 0.81816814 0.36274808 2 14 Zn
0.98473024 0.33488193 0.36813281 2 15 Zn
0.98749695 0.83350607 0.36649935 2 16 Zn
0.31500508 0.31864465 0.36268510 2 17 Zn
0.31648578 0.82923313 0.36873579 2 18 Zn
0.47038456 0.09453438 0.36335995 2 19 Zn
0.49763030 0.58866579 0.36188400 2 20 Zn
0.15053765 0.08398621 0.36745307 2 21 Zn
0.13590905 0.59009636 0.36218264 2 22 Zn
0.83269029 0.10045528 0.36270598 2 23 Zn
0.81787341 0.57942736 0.36729381 2 24 Zn
0.64647799 0.32662260 0.32614586 1 25 O
0.65045866 0.83016375 0.32215297 1 26 O
0.98636821 0.33053337 0.32457267 1 27 O
0.98293893 0.83035585 0.32353673 1 28 O
0.31810750 0.33055061 0.32220922 1 29 O
0.32154243 0.82637467 0.32604303 1 30 O
0.48536662 0.08048894 0.32258818 1 31 O
0.48256089 0.57973454 0.32164389 1 32 O
0.15215505 0.08051591 0.32303393 1 33 O
0.15367124 0.57995828 0.32175675 1 34 O
0.81565410 0.08163873 0.32177215 1 35 O
0.81691803 0.57919595 0.32287738 1 36 O
0.81697263 0.41173370 0.31008302 2 37 Zn
0.81919171 0.91259731 0.30860476 2 38 Zn
0.14868752 0.41186468 0.30860260 2 39 Zn
0.15197010 0.91220218 0.30990850 2 40 Zn
0.48722171 0.41156251 0.30865544 2 41 Zn
0.48155276 0.91202417 0.30879978 2 42 Zn
0.65054545 0.16517798 0.30737820 2 43 Zn
0.65355556 0.66215163 0.30778539 2 44 Zn
0.31601264 0.16172550 0.30776642 2 45 Zn
0.31787915 0.66527567 0.30733031 2 46 Zn
0.98724813 0.16429353 0.30884753 2 47 Zn
0.98172789 0.66344107 0.30871576 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31991349 0.50200530 0.39563420 4 133 Al
0.65490363 0.00426084 0.39570825 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 18
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -5.5513 D
Electric field for dipole correction = 0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6467 -118089.1096 -118089.1096 0.1776 -4.1367
Dipole moment in unit cell = 0.0000 0.0000 0.1567 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000043 Ry/Bohr/e
siesta: 2 -118090.4721 -118089.2147 -118089.2147 0.1007 -4.1307
Dipole moment in unit cell = 0.0000 -0.0000 -3.7229 D
Electric field for dipole correction = 0.000000 0.000000 0.001029 Ry/Bohr/e
siesta: 3 -118089.5430 -118089.2499 -118089.2658 0.0800 -4.2357
Dipole moment in unit cell = 0.0000 -0.0000 -3.5835 D
Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 4 -118089.5487 -118089.2615 -118089.2615 0.0703 -4.2321
Dipole moment in unit cell = 0.0000 -0.0000 -4.2753 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 5 -118089.5261 -118089.3999 -118089.3999 0.0164 -4.1455
Dipole moment in unit cell = 0.0000 -0.0000 -4.3467 D
Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e
siesta: 6 -118089.5256 -118089.4060 -118089.4060 0.0151 -4.1383
Dipole moment in unit cell = 0.0000 -0.0000 -4.1778 D
Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 7 -118089.5154 -118089.4697 -118089.4697 0.0071 -4.1937
Dipole moment in unit cell = 0.0000 -0.0000 -4.1904 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 8 -118089.5152 -118089.4706 -118089.4706 0.0070 -4.1926
Dipole moment in unit cell = 0.0000 -0.0000 -4.2876 D
Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 9 -118089.5118 -118089.4896 -118089.4896 0.0017 -4.1813
Dipole moment in unit cell = 0.0000 -0.0000 -4.2733 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 10 -118089.5118 -118089.4913 -118089.4913 0.0015 -4.1829
Dipole moment in unit cell = 0.0000 -0.0000 -4.2678 D
Electric field for dipole correction = 0.000000 0.000000 0.001180 Ry/Bohr/e
siesta: 11 -118089.5118 -118089.5003 -118089.5003 0.0015 -4.1814
Dipole moment in unit cell = 0.0000 -0.0000 -4.2725 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 12 -118089.5118 -118089.5049 -118089.5049 0.0005 -4.1812
Dipole moment in unit cell = 0.0000 -0.0000 -4.2764 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5061
siesta: Atomic forces (eV/Ang):
1 -0.180223 0.005576 -0.063472
2 1.165624 0.622647 0.172169
3 0.462830 0.642586 0.265968
4 -0.422949 -0.105020 0.155200
5 0.062507 0.088198 -0.180241
6 0.168579 -0.907021 0.425905
7 0.244057 -0.431729 0.027928
8 -0.472180 0.257925 0.027042
9 0.426017 0.187559 -0.021372
10 -0.070542 0.202027 0.066771
11 -0.273991 -0.044773 0.212038
12 0.059433 -0.237273 -0.182961
13 0.079907 -0.026889 0.405838
14 -0.066575 0.792689 -0.047816
15 -0.270376 0.175518 0.188943
16 -0.176737 0.214537 0.299767
17 -0.039595 -0.062920 0.006844
18 0.295936 0.073136 0.412426
19 -0.203021 -0.200756 -0.228045
20 0.311626 0.128642 -0.097792
21 0.292068 -0.336054 0.225864
22 -0.258925 0.079318 -0.067170
23 -0.084707 -0.399982 -0.471989
24 -0.024814 0.359840 0.211448
25 -0.018112 -0.001807 0.096663
26 -0.008790 0.046478 -0.122460
27 -0.029409 0.020165 0.088094
28 -0.048236 0.016381 0.045694
29 0.027338 -0.016388 -0.013269
30 0.053975 -0.044274 -0.044834
31 0.030915 0.017749 -0.042850
32 0.060217 -0.005886 -0.065197
33 0.051481 0.002452 0.013494
34 0.009246 0.035595 -0.033136
35 -0.012906 0.028613 0.244970
36 -0.088681 0.057356 -0.004966
37 0.045229 -0.016394 0.097822
38 -0.040947 -0.030194 0.100317
39 0.041817 -0.000233 0.015688
40 0.032163 0.023619 0.147973
41 -0.073704 -0.018757 0.075089
42 0.052886 -0.002191 0.198687
43 -0.038163 0.003749 0.138082
44 0.035184 -0.008930 -0.132607
45 -0.013356 0.022354 -0.102753
46 -0.055680 0.129162 0.110010
47 0.002802 -0.029662 -0.022968
48 0.025421 -0.003957 0.059544
49 -0.105026 -0.130600 0.626996
50 -0.060984 0.023069 0.057716
51 0.044214 -0.007965 0.104223
52 0.122256 -0.089183 0.551617
53 0.054298 -0.041834 0.232589
54 -0.054923 -0.003000 0.286734
55 -0.063483 0.075309 0.306258
56 -0.078819 0.021301 0.298077
57 -0.022272 0.039101 0.462692
58 0.026413 -0.006653 0.424372
59 0.087731 0.034194 0.302439
60 0.041749 0.061418 0.228980
61 0.118366 -0.002489 -0.067796
62 0.056380 -0.001348 -0.015801
63 -0.051778 0.011599 -0.152446
64 0.062098 0.034072 -0.135716
65 -0.056771 -0.017944 -0.020862
66 -0.111610 0.020064 -0.073211
67 -0.053855 -0.041246 -0.222743
68 -0.094993 0.045342 -0.294980
69 -0.041355 -0.067032 -0.177210
70 0.037793 -0.054113 -0.146743
71 0.098522 0.046769 -0.309279
72 0.059184 -0.033494 -0.206905
73 -0.022717 0.010456 0.036579
74 -0.014018 0.000996 0.018265
75 0.012069 0.006256 0.070056
76 -0.006846 -0.000628 0.070882
77 0.015395 0.007208 0.017657
78 0.025734 0.000527 0.032980
79 0.014616 0.005417 0.094055
80 0.018926 -0.008343 0.080560
81 0.004054 0.008466 0.048033
82 -0.002808 0.007986 0.046194
83 -0.016397 -0.008919 0.089411
84 -0.014450 0.002715 0.090905
85 0.005078 0.039559 0.066049
86 -0.003877 0.042391 0.068482
87 -0.019102 0.035299 0.052538
88 -0.015577 0.038224 0.039911
89 0.011915 0.033549 0.038737
90 0.016439 0.033743 0.056123
91 -0.014281 -0.012862 -0.134381
92 -0.013472 -0.017768 -0.133657
93 0.014184 -0.008827 -0.132920
94 0.014709 -0.024014 -0.139095
95 -0.000831 -0.020026 -0.155542
96 -0.001749 -0.023274 -0.150274
97 0.004194 0.023513 0.173405
98 0.004082 0.021121 0.171466
99 -0.001022 0.022380 0.167003
100 0.001147 0.020915 0.165167
101 -0.002651 0.022258 0.173403
102 -0.003546 0.021839 0.172350
103 -0.000996 -0.020701 0.026714
104 -0.000947 -0.019237 0.026765
105 -0.001279 -0.019336 0.031975
106 -0.000686 -0.017825 0.029741
107 0.002666 -0.019105 0.027544
108 0.002858 -0.018520 0.026815
109 0.000045 -0.167757 -0.176309
110 -0.000049 -0.165023 -0.176352
111 -0.002819 -0.168614 -0.173145
112 -0.002759 -0.165711 -0.173633
113 0.001700 -0.167264 -0.174963
114 0.001877 -0.167181 -0.172908
115 -0.000772 0.067861 -0.204253
116 -0.000661 0.067861 -0.203349
117 0.002273 0.068323 -0.206341
118 0.001387 0.066794 -0.207614
119 -0.001809 0.066051 -0.208430
120 -0.002593 0.068209 -0.206077
121 -0.000176 0.066605 -0.341240
122 -0.000120 0.066560 -0.339116
123 -0.000714 0.067297 -0.336500
124 -0.000538 0.067400 -0.336365
125 0.000807 0.065915 -0.349760
126 0.000874 0.065047 -0.351219
127 -0.000039 -0.029725 -0.204459
128 0.000036 -0.030067 -0.207001
129 -0.000040 -0.030756 -0.209475
130 -0.000135 -0.030707 -0.209202
131 0.000095 -0.028796 -0.196164
132 0.000030 -0.028632 -0.195462
133 -0.293122 -0.131698 -0.159678
134 -0.804530 -1.126935 -0.575002
----------------------------------------
Tot -0.013166 -0.251389 -0.280737
----------------------------------------
Max 1.165624
Res 0.187894 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.165624 constrained
Stress-tensor-Voigt (kbar): -17.86 -18.56 -9.84 0.16 -0.08 0.13
(Free)E + p*V (eV/cell) -118038.4889
Target enthalpy (eV/cell) -118089.5061
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.745 1.814 -0.018 1.741 1.719 1.735 -0.095 -0.082 -0.098
0.006 0.005 0.004 0.006 0.008
2 6.703 1.813 -0.011 1.718 1.718 1.690 -0.088 -0.081 -0.084
0.006 0.004 0.004 0.006 0.007
3 6.794 1.853 -0.035 1.683 1.891 1.668 -0.082 -0.141 -0.075
0.006 0.007 0.005 0.007 0.006
4 6.791 1.849 -0.033 1.667 1.902 1.676 -0.078 -0.143 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.754 1.817 -0.020 1.733 1.723 1.752 -0.105 -0.083 -0.093
0.008 0.007 0.004 0.004 0.006
6 6.790 1.859 -0.036 1.664 1.872 1.691 -0.071 -0.136 -0.084
0.006 0.007 0.006 0.007 0.007
7 6.789 1.843 -0.031 1.690 1.928 1.636 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.732 1.819 -0.017 1.729 1.706 1.728 -0.090 -0.077 -0.095
0.007 0.004 0.004 0.006 0.008
9 6.741 1.819 -0.019 1.740 1.713 1.728 -0.093 -0.081 -0.097
0.007 0.005 0.004 0.007 0.008
10 6.790 1.843 -0.030 1.688 1.931 1.637 -0.083 -0.149 -0.074
0.006 0.006 0.004 0.006 0.005
11 6.780 1.867 -0.038 1.676 1.849 1.682 -0.074 -0.133 -0.080
0.006 0.007 0.006 0.007 0.006
12 6.740 1.811 -0.016 1.716 1.714 1.756 -0.099 -0.081 -0.091
0.008 0.007 0.004 0.004 0.006
25 6.786 1.856 -0.038 1.770 1.703 1.767 -0.103 -0.097 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.825 1.858 -0.045 1.781 1.742 1.770 -0.108 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.798 1.857 -0.040 1.764 1.746 1.745 -0.102 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.042 1.763 1.760 1.748 -0.103 -0.107 -0.100
0.006 0.008 0.006 0.008 0.006
29 6.822 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.788 1.857 -0.039 1.765 1.709 1.769 -0.102 -0.098 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.814 1.858 -0.043 1.773 1.726 1.776 -0.106 -0.099 -0.106
0.007 0.008 0.006 0.007 0.006
32 6.825 1.859 -0.046 1.777 1.731 1.784 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.802 1.858 -0.041 1.748 1.773 1.736 -0.099 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.776 1.735 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.818 1.859 -0.044 1.773 1.737 1.773 -0.106 -0.101 -0.106
0.007 0.008 0.005 0.008 0.007
36 6.805 1.858 -0.042 1.745 1.778 1.738 -0.098 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.832 1.854 -0.043 1.774 1.760 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.042 1.767 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.007 0.006
53 6.830 1.854 -0.043 1.775 1.754 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.829 1.854 -0.043 1.774 1.754 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
55 6.829 1.855 -0.044 1.771 1.754 1.775 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.768 1.761 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.771 1.756 1.775 -0.107 -0.105 -0.107
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.197 0.403 0.201 1.971 1.982 1.974 1.981 1.976 0.006
0.006 0.009 0.007 0.007 0.209 0.236 0.228
14 11.164 0.305 0.288 1.982 1.971 1.969 1.981 1.965 0.006
0.007 0.008 0.006 0.004 0.227 0.234 0.212
15 11.199 0.385 0.213 1.975 1.982 1.976 1.982 1.971 0.006
0.005 0.008 0.005 0.006 0.234 0.235 0.216
16 11.187 0.371 0.220 1.973 1.980 1.975 1.981 1.971 0.006
0.006 0.008 0.005 0.006 0.234 0.236 0.214
17 11.174 0.307 0.293 1.982 1.971 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.235 0.212
18 11.190 0.402 0.198 1.970 1.982 1.974 1.982 1.976 0.007
0.006 0.009 0.007 0.008 0.209 0.235 0.226
19 11.173 0.310 0.290 1.972 1.977 1.969 1.973 1.977 0.004
0.006 0.008 0.007 0.005 0.220 0.234 0.220
20 11.168 0.306 0.292 1.971 1.978 1.967 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.216 0.232 0.223
21 11.191 0.354 0.226 1.973 1.980 1.975 1.980 1.973 0.006
0.005 0.007 0.004 0.006 0.237 0.233 0.231
22 11.164 0.311 0.286 1.970 1.979 1.968 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.215 0.232 0.220
23 11.161 0.307 0.291 1.971 1.979 1.970 1.972 1.976 0.004
0.006 0.008 0.007 0.006 0.213 0.232 0.219
24 11.192 0.353 0.227 1.972 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.236 0.233 0.234
37 11.216 0.413 0.196 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.229
38 11.174 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.232
39 11.176 0.342 0.231 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.230 0.232
40 11.210 0.405 0.199 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.229
41 11.182 0.352 0.227 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
42 11.188 0.363 0.220 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.231
43 11.189 0.362 0.222 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.233
44 11.186 0.352 0.229 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
45 11.190 0.355 0.227 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.231 0.235
46 11.182 0.353 0.226 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.231
47 11.201 0.377 0.215 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.234
48 11.196 0.374 0.216 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.231
61 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
63 11.167 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
64 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 0.229 0.230 0.232
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
67 11.169 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 0.229 0.228
68 11.178 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.229
69 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 0.231 0.231 0.229
70 11.174 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 0.230 0.229
71 11.178 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.230
72 11.169 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 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.321 0.244 1.975 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 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.109 0.540 0.033 0.220 0.240 0.220 0.111 0.073 0.111
0.142 0.104 0.079 0.099 0.138
134 2.145 0.574 0.031 0.217 0.244 0.223 0.111 0.069 0.118
0.142 0.102 0.078 0.098 0.138
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 326 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.46726656 0.42562357 0.38379325 1 1 O
0.50176005 0.92638307 0.38392662 1 2 O
0.98730203 0.16851145 0.37862168 1 3 O
0.98280848 0.66933033 0.37704076 1 4 O
0.64896885 0.15186794 0.38478647 1 5 O
0.64992985 0.66705666 0.37791033 1 6 O
0.81434605 0.41548874 0.37833575 1 7 O
0.80021099 0.93127832 0.38255215 1 8 O
0.16969395 0.42853004 0.38374217 1 9 O
0.15311471 0.91515150 0.37724817 1 10 O
0.31734906 0.16848732 0.37981148 1 11 O
0.31931640 0.65118329 0.38448791 1 12 O
0.65023363 0.33324409 0.36875312 2 13 Zn
0.65329338 0.81928794 0.36276070 2 14 Zn
0.98387536 0.33434447 0.36815246 2 15 Zn
0.98820970 0.83296132 0.36639536 2 16 Zn
0.31510669 0.31898726 0.36268304 2 17 Zn
0.31559704 0.82953494 0.36856375 2 18 Zn
0.47058563 0.09461258 0.36342244 2 19 Zn
0.49720249 0.58904769 0.36193946 2 20 Zn
0.15082414 0.08405431 0.36740626 2 21 Zn
0.13649701 0.59015970 0.36218772 2 22 Zn
0.83128023 0.10084368 0.36258247 2 23 Zn
0.81800839 0.58031702 0.36726754 2 24 Zn
0.64667131 0.32682710 0.32603311 1 25 O
0.65041849 0.83030097 0.32197830 1 26 O
0.98633866 0.33055101 0.32450253 1 27 O
0.98288437 0.83037613 0.32343938 1 28 O
0.31824852 0.33052400 0.32215479 1 29 O
0.32138860 0.82637151 0.32586130 1 30 O
0.48549555 0.08038640 0.32259121 1 31 O
0.48244554 0.57981898 0.32164526 1 32 O
0.15211721 0.08053050 0.32307994 1 33 O
0.15380033 0.58004096 0.32173136 1 34 O
0.81562274 0.08151404 0.32183938 1 35 O
0.81689691 0.57929774 0.32293579 1 36 O
0.81746097 0.41183980 0.30997509 2 37 Zn
0.81916200 0.91269793 0.30861972 2 38 Zn
0.14874205 0.41176090 0.30859689 2 39 Zn
0.15181793 0.91256122 0.30986462 2 40 Zn
0.48679014 0.41164560 0.30861667 2 41 Zn
0.48174217 0.91214624 0.30882717 2 42 Zn
0.65054036 0.16488074 0.30741348 2 43 Zn
0.65366337 0.66195092 0.30793130 2 44 Zn
0.31585030 0.16179330 0.30791096 2 45 Zn
0.31782280 0.66498256 0.30729738 2 46 Zn
0.98726905 0.16432756 0.30881970 2 47 Zn
0.98170485 0.66325903 0.30874186 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31936576 0.50148271 0.39588759 4 133 Al
0.65370281 0.00251731 0.39615493 4 134 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 -3.5193 D
Electric field for dipole correction = 0.000000 0.000000 0.000973 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.5767 -118089.6257 -118089.6257 0.0479 -4.2149
Dipole moment in unit cell = 0.0000 -0.0000 -6.2531 D
Electric field for dipole correction = 0.000000 0.000000 0.001728 Ry/Bohr/e
siesta: 2 -118089.6676 -118089.5026 -118089.5026 0.0345 -4.0287
Dipole moment in unit cell = 0.0000 -0.0000 -4.4522 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 3 -118089.5595 -118089.5959 -118089.5959 0.0228 -4.1531
Dipole moment in unit cell = 0.0000 -0.0000 -4.4370 D
Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 4 -118089.5589 -118089.5917 -118089.5917 0.0202 -4.1570
Dipole moment in unit cell = 0.0000 -0.0000 -4.1229 D
Electric field for dipole correction = 0.000000 0.000000 0.001140 Ry/Bohr/e
siesta: 5 -118089.5595 -118089.5591 -118089.5591 0.0048 -4.2041
Dipole moment in unit cell = 0.0000 -0.0000 -4.0821 D
Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e
siesta: 6 -118089.5581 -118089.5555 -118089.5555 0.0023 -4.1967
Dipole moment in unit cell = 0.0000 -0.0000 -4.1229 D
Electric field for dipole correction = 0.000000 0.000000 0.001140 Ry/Bohr/e
siesta: 7 -118089.5576 -118089.5541 -118089.5541 0.0021 -4.1883
Dipole moment in unit cell = 0.0000 -0.0000 -4.1139 D
Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e
siesta: 8 -118089.5574 -118089.5549 -118089.5549 0.0006 -4.1895
Dipole moment in unit cell = 0.0000 -0.0000 -4.1141 D
Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e
siesta: 9 -118089.5575 -118089.5550 -118089.5550 0.0006 -4.1890
Dipole moment in unit cell = 0.0000 -0.0000 -4.1137 D
Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e
siesta: 10 -118089.5574 -118089.5559 -118089.5559 0.0005 -4.1900
Dipole moment in unit cell = 0.0000 -0.0000 -4.1158 D
Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e
siesta: 11 -118089.5573 -118089.5560 -118089.5560 0.0004 -4.1896
Dipole moment in unit cell = 0.0000 -0.0000 -4.1135 D
Electric field for dipole correction = 0.000000 0.000000 0.001137 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5567
siesta: Atomic forces (eV/Ang):
1 -0.260623 0.036827 -0.027628
2 0.634950 0.304670 0.104832
3 0.273179 0.488214 0.196573
4 -0.296590 -0.079027 0.181264
5 0.030830 0.040707 -0.114842
6 0.094006 -0.517083 0.379153
7 0.176071 -0.339423 0.054850
8 -0.260281 0.044915 0.004223
9 0.358891 0.166145 -0.024494
10 0.001646 0.094759 0.099062
11 -0.170522 -0.046071 0.247874
12 0.056949 -0.338348 -0.163052
13 0.030777 -0.034742 0.371398
14 -0.014663 0.358390 -0.060844
15 -0.121563 0.177536 0.140048
16 -0.208543 0.207652 0.238923
17 -0.030913 -0.072631 -0.012450
18 0.350706 0.017855 0.332792
19 -0.133209 -0.134392 -0.244095
20 0.240032 0.031908 -0.111630
21 0.171156 -0.258479 0.200707
22 -0.233705 0.058338 -0.057917
23 -0.043289 -0.326252 -0.245502
24 -0.040080 0.082125 0.179197
25 -0.028835 -0.018634 0.104487
26 -0.005490 0.014490 0.027384
27 -0.014885 0.013236 0.099131
28 -0.027550 0.008138 0.079290
29 -0.001807 -0.006449 0.037590
30 0.053280 -0.031073 0.066821
31 0.001047 0.027998 -0.001432
32 0.055861 -0.018140 -0.034897
33 0.038133 0.004334 -0.007299
34 -0.009522 0.007819 0.001833
35 -0.000092 0.042637 0.148491
36 -0.058212 0.023403 -0.030436
37 -0.037765 -0.017348 0.096734
38 -0.032352 -0.040141 0.068531
39 0.034535 0.025107 0.009214
40 0.038562 -0.038436 0.132261
41 -0.016200 -0.024364 0.072315
42 0.031583 -0.012280 0.131459
43 -0.029160 0.023187 0.091298
44 0.014853 0.026386 -0.176784
45 0.019459 -0.005196 -0.163782
46 -0.033817 0.128351 0.102719
47 -0.007982 -0.036489 -0.001637
48 0.021555 0.024933 0.031248
49 -0.099937 -0.127379 0.602918
50 -0.055305 0.030636 0.062105
51 0.043442 -0.005321 0.106232
52 0.119124 -0.084902 0.543156
53 0.052031 -0.038841 0.218375
54 -0.058917 -0.000189 0.289336
55 -0.058513 0.073913 0.321277
56 -0.076382 0.011982 0.336574
57 -0.023660 0.037110 0.464045
58 0.028957 -0.011727 0.433925
59 0.083136 0.031941 0.347167
60 0.037752 0.059137 0.217778
61 0.112832 -0.005840 -0.072037
62 0.047318 0.010749 -0.017651
63 -0.057328 0.011392 -0.147795
64 0.073017 0.041485 -0.134372
65 -0.046022 -0.013832 -0.024675
66 -0.113148 0.022768 -0.077000
67 -0.052534 -0.050954 -0.223995
68 -0.087296 0.047511 -0.292367
69 -0.037814 -0.067303 -0.183564
70 0.033001 -0.055851 -0.145988
71 0.093944 0.041770 -0.307095
72 0.056345 -0.041307 -0.197761
73 -0.021551 0.011596 0.036718
74 -0.012563 -0.000894 0.016953
75 0.012426 0.006813 0.067217
76 -0.008186 -0.001653 0.069212
77 0.013840 0.007011 0.017742
78 0.025586 0.000098 0.033723
79 0.014104 0.006467 0.093560
80 0.017432 -0.008898 0.081219
81 0.003765 0.008094 0.051171
82 -0.001900 0.007851 0.046995
83 -0.015504 -0.008440 0.091566
84 -0.013866 0.003479 0.087954
85 0.005110 0.038356 0.064946
86 -0.004574 0.042268 0.068521
87 -0.018052 0.034820 0.054144
88 -0.014606 0.038109 0.039652
89 0.010829 0.032248 0.039151
90 0.016163 0.034528 0.058547
91 -0.013089 -0.012540 -0.135035
92 -0.013259 -0.017810 -0.134146
93 0.013656 -0.007448 -0.133947
94 0.013397 -0.024634 -0.138710
95 -0.001498 -0.019019 -0.155730
96 -0.000659 -0.022888 -0.149215
97 0.003966 0.023673 0.173124
98 0.003849 0.021109 0.171258
99 -0.001006 0.022698 0.167237
100 0.001272 0.020882 0.165114
101 -0.002425 0.022588 0.173256
102 -0.003459 0.021637 0.171771
103 -0.000834 -0.020993 0.026909
104 -0.000673 -0.019086 0.026450
105 -0.001207 -0.019564 0.031854
106 -0.000848 -0.017833 0.029160
107 0.002461 -0.019205 0.027772
108 0.002767 -0.018474 0.026762
109 0.000014 -0.167958 -0.176092
110 0.000086 -0.164834 -0.176189
111 -0.002607 -0.168657 -0.173141
112 -0.002672 -0.165449 -0.173650
113 0.001526 -0.167419 -0.174973
114 0.001658 -0.166876 -0.172777
115 -0.000788 0.067788 -0.204475
116 -0.000741 0.067892 -0.203381
117 0.002137 0.068207 -0.206405
118 0.001266 0.066771 -0.207343
119 -0.001654 0.065893 -0.208372
120 -0.002394 0.068245 -0.206041
121 -0.000182 0.066714 -0.340909
122 -0.000156 0.066590 -0.338835
123 -0.000670 0.067396 -0.336120
124 -0.000478 0.067438 -0.336036
125 0.000736 0.066022 -0.349384
126 0.000842 0.065087 -0.350871
127 -0.000039 -0.029795 -0.204910
128 0.000033 -0.030134 -0.207459
129 -0.000033 -0.030818 -0.209923
130 -0.000130 -0.030765 -0.209657
131 0.000087 -0.028853 -0.196613
132 0.000029 -0.028686 -0.195916
133 -0.123909 0.015465 -0.281028
134 -0.446877 -0.475202 -0.641100
----------------------------------------
Tot 0.060406 -0.668981 -0.447158
----------------------------------------
Max 0.641100
Res 0.147426 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.641100 constrained
Stress-tensor-Voigt (kbar): -18.29 -18.60 -9.74 0.10 -0.29 0.06
(Free)E + p*V (eV/cell) -118038.1275
Target enthalpy (eV/cell) -118089.5567
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.742 1.815 -0.018 1.740 1.716 1.733 -0.095 -0.082 -0.097
0.006 0.005 0.004 0.006 0.008
2 6.721 1.815 -0.014 1.729 1.712 1.716 -0.091 -0.080 -0.092
0.006 0.004 0.004 0.006 0.007
3 6.793 1.853 -0.034 1.681 1.892 1.669 -0.081 -0.141 -0.076
0.006 0.007 0.005 0.007 0.006
4 6.794 1.849 -0.033 1.668 1.905 1.677 -0.078 -0.144 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.752 1.817 -0.020 1.733 1.721 1.753 -0.104 -0.084 -0.094
0.008 0.007 0.004 0.004 0.006
6 6.791 1.858 -0.036 1.667 1.876 1.688 -0.073 -0.137 -0.083
0.006 0.007 0.006 0.007 0.007
7 6.790 1.843 -0.031 1.690 1.930 1.635 -0.082 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.738 1.820 -0.018 1.735 1.701 1.737 -0.092 -0.077 -0.098
0.007 0.004 0.004 0.007 0.008
9 6.742 1.820 -0.019 1.741 1.710 1.731 -0.093 -0.080 -0.098
0.007 0.005 0.004 0.007 0.008
10 6.792 1.843 -0.031 1.688 1.933 1.637 -0.083 -0.149 -0.074
0.007 0.006 0.004 0.006 0.005
11 6.783 1.866 -0.038 1.675 1.852 1.683 -0.075 -0.133 -0.080
0.006 0.007 0.006 0.007 0.007
12 6.736 1.811 -0.015 1.711 1.713 1.757 -0.097 -0.081 -0.091
0.008 0.007 0.004 0.004 0.006
25 6.786 1.856 -0.038 1.770 1.702 1.767 -0.103 -0.097 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.825 1.858 -0.045 1.781 1.743 1.769 -0.108 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.799 1.857 -0.041 1.764 1.747 1.744 -0.102 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.810 1.858 -0.042 1.763 1.760 1.748 -0.103 -0.107 -0.100
0.006 0.008 0.006 0.007 0.006
29 6.823 1.858 -0.045 1.787 1.732 1.771 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.788 1.857 -0.039 1.765 1.707 1.770 -0.102 -0.098 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.814 1.858 -0.044 1.773 1.727 1.776 -0.106 -0.099 -0.106
0.007 0.008 0.006 0.007 0.006
32 6.825 1.859 -0.046 1.777 1.731 1.783 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.803 1.858 -0.041 1.748 1.774 1.737 -0.099 -0.110 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.824 1.859 -0.046 1.777 1.735 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.820 1.859 -0.045 1.774 1.737 1.774 -0.107 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
36 6.806 1.859 -0.042 1.747 1.778 1.738 -0.099 -0.111 -0.097
0.006 0.008 0.006 0.008 0.006
49 6.818 1.855 -0.042 1.768 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.832 1.854 -0.043 1.774 1.760 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.775 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.042 1.768 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.007 0.006
53 6.831 1.854 -0.043 1.776 1.754 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.829 1.854 -0.043 1.773 1.754 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
55 6.829 1.855 -0.044 1.770 1.754 1.775 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.827 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.762 1.761 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.763 1.763 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.771 1.756 1.775 -0.107 -0.105 -0.107
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 1.764 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.200 0.406 0.200 1.972 1.982 1.974 1.981 1.976 0.006
0.006 0.009 0.007 0.007 0.209 0.237 0.228
14 11.165 0.309 0.285 1.982 1.972 1.969 1.981 1.966 0.006
0.007 0.008 0.006 0.004 0.227 0.234 0.211
15 11.200 0.384 0.215 1.974 1.982 1.976 1.982 1.971 0.006
0.005 0.008 0.005 0.006 0.234 0.235 0.216
16 11.186 0.372 0.220 1.973 1.980 1.975 1.982 1.971 0.006
0.006 0.008 0.005 0.006 0.234 0.236 0.214
17 11.173 0.307 0.292 1.982 1.971 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.229 0.234 0.212
18 11.195 0.410 0.196 1.971 1.982 1.974 1.982 1.977 0.007
0.006 0.009 0.007 0.007 0.209 0.235 0.224
19 11.173 0.312 0.287 1.972 1.978 1.969 1.974 1.977 0.004
0.006 0.008 0.007 0.005 0.219 0.234 0.221
20 11.169 0.307 0.291 1.971 1.978 1.967 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.217 0.232 0.223
21 11.187 0.349 0.228 1.973 1.980 1.975 1.980 1.973 0.006
0.005 0.007 0.004 0.006 0.237 0.233 0.232
22 11.165 0.312 0.285 1.971 1.979 1.968 1.975 1.978 0.004
0.007 0.008 0.007 0.005 0.215 0.232 0.221
23 11.161 0.310 0.286 1.972 1.979 1.970 1.973 1.976 0.004
0.006 0.008 0.007 0.005 0.213 0.231 0.220
24 11.186 0.348 0.229 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.007 0.004 0.006 0.235 0.233 0.233
37 11.215 0.411 0.197 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.229
38 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.176 0.342 0.232 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.230 0.232
40 11.209 0.403 0.200 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.229
41 11.181 0.350 0.227 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.230
42 11.186 0.361 0.221 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.231
43 11.188 0.361 0.222 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.230 0.233
44 11.186 0.352 0.229 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.233
45 11.190 0.355 0.227 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.235
46 11.180 0.350 0.228 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.231
47 11.201 0.377 0.215 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.233
48 11.195 0.373 0.217 1.976 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.231
61 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
63 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 0.230 0.231 0.231
64 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 0.229 0.230 0.232
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 11.165 0.322 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
67 11.169 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 0.229 0.228
68 11.177 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.229
69 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 0.231 0.231 0.229
70 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 0.231 0.230 0.229
71 11.177 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.229
72 11.169 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 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.321 0.244 1.975 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 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.115 0.547 0.033 0.221 0.240 0.221 0.111 0.072 0.110
0.141 0.103 0.080 0.098 0.138
134 2.121 0.561 0.032 0.219 0.242 0.224 0.110 0.069 0.112
0.139 0.099 0.079 0.098 0.138
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0249
* Maximum dynamic memory allocated = 327 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.46549190 0.42551984 0.38374758 1 1 O
0.50096930 0.92575030 0.38393701 1 2 O
0.98811434 0.17064070 0.37895762 1 3 O
0.98149213 0.66920221 0.37748352 1 4 O
0.64874050 0.15343043 0.38468218 1 5 O
0.64956677 0.66591860 0.37861014 1 6 O
0.81466139 0.41364198 0.37856502 1 7 O
0.80074099 0.92990937 0.38253136 1 8 O
0.17149562 0.42931916 0.38365044 1 9 O
0.15386333 0.91450561 0.37752223 1 10 O
0.31725163 0.16813759 0.38034908 1 11 O
0.31986351 0.64914841 0.38412516 1 12 O
0.64958447 0.33293983 0.36943255 2 13 Zn
0.65371430 0.81935285 0.36267363 2 14 Zn
0.98446773 0.33599746 0.36828061 2 15 Zn
0.98599174 0.83477022 0.36681806 2 16 Zn
0.31478391 0.31812888 0.36267212 2 17 Zn
0.31886706 0.82917306 0.36919288 2 18 Zn
0.46954613 0.09384901 0.36305551 2 19 Zn
0.49917277 0.58863466 0.36173176 2 20 Zn
0.15135118 0.08270788 0.36770118 2 21 Zn
0.13432426 0.59034677 0.36211512 2 22 Zn
0.83313198 0.09869537 0.36248999 2 23 Zn
0.81758509 0.57939242 0.36750782 2 24 Zn
0.64622399 0.32643384 0.32631780 1 25 O
0.65044756 0.83016714 0.32226827 1 26 O
0.98629970 0.33058861 0.32471797 1 27 O
0.98281206 0.83038523 0.32367292 1 28 O
0.31802919 0.33053242 0.32227778 1 29 O
0.32191331 0.82622649 0.32620605 1 30 O
0.48531003 0.08067346 0.32258511 1 31 O
0.48292750 0.57960627 0.32160403 1 32 O
0.15238552 0.08052973 0.32300346 1 33 O
0.15355579 0.57995593 0.32177111 1 34 O
0.81566877 0.08190451 0.32190640 1 35 O
0.81660440 0.57925943 0.32281491 1 36 O
0.81652615 0.41159876 0.31024392 2 37 Zn
0.81902610 0.91235521 0.30867451 2 38 Zn
0.14885325 0.41203587 0.30861571 2 39 Zn
0.15225828 0.91184321 0.31007831 2 40 Zn
0.48734049 0.41140490 0.30875543 2 41 Zn
0.48163678 0.91190591 0.30893419 2 42 Zn
0.65038568 0.16543357 0.30746368 2 43 Zn
0.65358601 0.66237592 0.30751619 2 44 Zn
0.31619948 0.16166766 0.30751248 2 45 Zn
0.31771828 0.66603595 0.30746163 2 46 Zn
0.98719359 0.16410125 0.30885916 2 47 Zn
0.98185897 0.66364931 0.30873822 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31948926 0.50233276 0.39519587 4 133 Al
0.65299873 0.00281522 0.39477190 4 134 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 -6.3724 D
Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.7918 -118089.6122 -118089.6122 0.0593 -4.1540
Dipole moment in unit cell = 0.0000 0.0000 2.0317 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 2 -118091.0182 -118089.4344 -118089.4344 0.5008 -4.0311
Dipole moment in unit cell = 0.0000 -0.0000 -5.7738 D
Electric field for dipole correction = 0.000000 0.000000 0.001596 Ry/Bohr/e
siesta: 3 -118089.7485 -118089.6260 -118089.6941 0.0507 -4.1757
Dipole moment in unit cell = 0.0000 -0.0000 -4.4899 D
Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e
siesta: 4 -118089.7170 -118089.6399 -118089.6399 0.0311 -4.2226
Dipole moment in unit cell = 0.0000 -0.0000 -4.3837 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 5 -118089.7146 -118089.6448 -118089.6448 0.0258 -4.2180
Dipole moment in unit cell = 0.0000 -0.0000 -4.3579 D
Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 6 -118089.7133 -118089.6702 -118089.6702 0.0132 -4.1571
Dipole moment in unit cell = 0.0000 -0.0000 -4.3834 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 7 -118089.7081 -118089.6801 -118089.6801 0.0065 -4.1800
Dipole moment in unit cell = 0.0000 -0.0000 -4.5204 D
Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e
siesta: 8 -118089.7074 -118089.6938 -118089.6938 0.0025 -4.1827
Dipole moment in unit cell = 0.0000 -0.0000 -4.4754 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: 9 -118089.7069 -118089.6990 -118089.6990 0.0010 -4.1861
Dipole moment in unit cell = 0.0000 -0.0000 -4.4905 D
Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e
siesta: 10 -118089.7068 -118089.6998 -118089.6998 0.0010 -4.1864
Dipole moment in unit cell = 0.0000 -0.0000 -4.4877 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 11 -118089.7067 -118089.7032 -118089.7032 0.0007 -4.1855
Dipole moment in unit cell = 0.0000 -0.0000 -4.4888 D
Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e
siesta: 12 -118089.7067 -118089.7033 -118089.7033 0.0007 -4.1853
Dipole moment in unit cell = 0.0000 -0.0000 -4.4877 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 13 -118089.7066 -118089.7048 -118089.7048 0.0001 -4.1851
Dipole moment in unit cell = 0.0000 -0.0000 -4.4876 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7050
siesta: Atomic forces (eV/Ang):
1 0.167351 -0.128327 -0.177219
2 0.622603 0.264881 -0.017019
3 0.153833 0.076564 0.006097
4 -0.235946 0.140131 0.124475
5 0.036074 -0.266596 -0.195502
6 0.152104 -0.117552 0.133883
7 0.081925 -0.027471 0.043833
8 -0.284975 0.167009 -0.076978
9 -0.110477 -0.038384 -0.166391
10 0.050427 -0.089100 0.054109
11 0.004863 -0.111709 0.045584
12 0.033810 0.386774 -0.294482
13 0.001018 -0.071819 0.315198
14 -0.033276 -0.301712 0.117046
15 -0.041348 0.107190 0.120472
16 -0.030978 0.117319 0.417645
17 -0.047995 -0.093425 0.076212
18 -0.169133 0.057083 0.449785
19 -0.455727 0.095008 0.001716
20 0.294164 0.036116 -0.048300
21 -0.003443 -0.177427 0.142918
22 -0.402878 0.111890 -0.031821
23 0.448038 0.025653 -0.140657
24 -0.032156 0.102503 0.160870
25 -0.015633 0.013646 0.090843
26 -0.018328 0.029738 -0.162746
27 -0.010542 0.025870 -0.007532
28 -0.051136 0.034929 0.087130
29 0.036277 -0.062428 -0.085823
30 0.072142 0.022025 0.033338
31 0.028949 -0.053295 -0.129253
32 0.026577 0.065076 -0.128698
33 0.070640 -0.026942 0.022475
34 0.019651 0.078493 -0.054244
35 -0.046134 -0.077690 0.075795
36 -0.075769 0.100582 0.026519
37 0.101523 -0.018989 0.127529
38 0.022134 0.054678 0.051372
39 -0.009124 -0.083243 0.033230
40 -0.009922 0.113875 0.147590
41 -0.069169 -0.011600 0.059379
42 0.018132 0.032557 0.089192
43 0.017171 0.055525 0.075543
44 0.027482 -0.104983 0.017746
45 -0.100724 0.072900 0.043827
46 -0.012146 0.074357 0.030687
47 0.050466 0.047563 0.010906
48 -0.018373 -0.056750 0.049517
49 -0.110956 -0.129670 0.645025
50 -0.071090 0.015807 0.112786
51 0.049842 -0.010610 0.101563
52 0.125464 -0.097974 0.598387
53 0.052348 -0.046276 0.256267
54 -0.047296 -0.006950 0.356352
55 -0.067565 0.060007 0.348466
56 -0.080825 0.047009 0.226801
57 -0.024547 0.029493 0.466765
58 0.022255 0.005640 0.431329
59 0.096624 0.034153 0.230810
60 0.045567 0.069158 0.279371
61 0.119407 0.006482 -0.069667
62 0.074770 -0.028563 -0.011825
63 -0.037228 0.008332 -0.162493
64 0.040014 0.015670 -0.131415
65 -0.072499 -0.030375 -0.018053
66 -0.107746 0.015773 -0.066970
67 -0.050808 -0.016594 -0.223218
68 -0.104153 0.041633 -0.294865
69 -0.051453 -0.056670 -0.161640
70 0.050374 -0.054806 -0.146259
71 0.105298 0.059228 -0.298418
72 0.056434 -0.019585 -0.226597
73 -0.023604 0.007600 0.037830
74 -0.016703 0.005847 0.019035
75 0.010673 0.005295 0.074483
76 -0.004128 0.002683 0.072639
77 0.017666 0.007976 0.020080
78 0.025735 0.001726 0.030563
79 0.014590 0.001975 0.093582
80 0.021155 -0.006636 0.078788
81 0.005467 0.007050 0.042772
82 -0.005040 0.009227 0.046243
83 -0.017838 -0.010661 0.083067
84 -0.014366 0.001773 0.097052
85 0.004732 0.042702 0.066574
86 -0.002763 0.041225 0.068915
87 -0.019869 0.037307 0.049034
88 -0.017096 0.037781 0.041076
89 0.013029 0.037291 0.038832
90 0.016826 0.031189 0.051880
91 -0.015843 -0.013141 -0.132822
92 -0.013111 -0.018585 -0.133278
93 0.014170 -0.011030 -0.129959
94 0.016717 -0.023282 -0.140893
95 0.000748 -0.021836 -0.153906
96 -0.004123 -0.023847 -0.151919
97 0.004421 0.022909 0.173720
98 0.004401 0.021411 0.171240
99 -0.001010 0.021559 0.166781
100 0.000929 0.021340 0.164868
101 -0.002874 0.021317 0.173331
102 -0.003677 0.022589 0.172875
103 -0.001085 -0.020352 0.025822
104 -0.001274 -0.019451 0.027356
105 -0.001459 -0.019061 0.031508
106 -0.000339 -0.017828 0.030537
107 0.002929 -0.019052 0.026664
108 0.002875 -0.018476 0.027022
109 0.000153 -0.167270 -0.176681
110 -0.000299 -0.165390 -0.176451
111 -0.003019 -0.168328 -0.173375
112 -0.002806 -0.166145 -0.173419
113 0.001798 -0.166789 -0.175107
114 0.002181 -0.167713 -0.172925
115 -0.000757 0.068266 -0.203890
116 -0.000533 0.067452 -0.203413
117 0.002428 0.068693 -0.206016
118 0.001478 0.066510 -0.208121
119 -0.001981 0.066535 -0.208403
120 -0.002810 0.067779 -0.206100
121 -0.000184 0.066515 -0.340957
122 -0.000048 0.066785 -0.338819
123 -0.000770 0.067184 -0.336263
124 -0.000614 0.067599 -0.336092
125 0.000856 0.065784 -0.349515
126 0.000887 0.065266 -0.350997
127 -0.000040 -0.029758 -0.204744
128 0.000042 -0.030085 -0.207284
129 -0.000044 -0.030799 -0.209763
130 -0.000145 -0.030737 -0.209486
131 0.000100 -0.028849 -0.196448
132 0.000034 -0.028662 -0.195751
133 -0.077904 -0.254344 0.193732
134 -0.401860 -0.304854 -0.003104
----------------------------------------
Tot -0.208737 -0.268018 -0.199696
----------------------------------------
Max 0.645025
Res 0.138067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.622603 constrained
Stress-tensor-Voigt (kbar): -18.19 -18.47 -9.82 0.03 -0.39 0.02
(Free)E + p*V (eV/cell) -118038.4403
Target enthalpy (eV/cell) -118089.7050
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.814 -0.019 1.744 1.723 1.744 -0.096 -0.083 -0.101
0.006 0.005 0.004 0.006 0.008
2 6.725 1.812 -0.014 1.727 1.724 1.712 -0.091 -0.082 -0.091
0.006 0.004 0.004 0.006 0.007
3 6.785 1.854 -0.034 1.674 1.887 1.670 -0.079 -0.141 -0.077
0.006 0.007 0.005 0.006 0.006
4 6.788 1.850 -0.033 1.666 1.899 1.676 -0.079 -0.142 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.744 1.814 -0.017 1.715 1.727 1.750 -0.099 -0.083 -0.091
0.008 0.007 0.004 0.004 0.006
6 6.783 1.862 -0.037 1.665 1.864 1.688 -0.074 -0.135 -0.082
0.006 0.007 0.006 0.007 0.006
7 6.791 1.842 -0.030 1.696 1.928 1.633 -0.083 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.742 1.820 -0.019 1.732 1.716 1.731 -0.091 -0.079 -0.098
0.007 0.005 0.004 0.007 0.008
9 6.755 1.820 -0.021 1.744 1.716 1.745 -0.095 -0.082 -0.102
0.007 0.005 0.004 0.007 0.008
10 6.788 1.842 -0.030 1.689 1.931 1.635 -0.082 -0.148 -0.075
0.006 0.006 0.004 0.006 0.005
11 6.775 1.869 -0.038 1.674 1.841 1.683 -0.074 -0.131 -0.080
0.006 0.007 0.006 0.007 0.006
12 6.755 1.811 -0.018 1.735 1.720 1.758 -0.105 -0.082 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.785 1.856 -0.038 1.767 1.705 1.765 -0.102 -0.098 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.826 1.858 -0.045 1.785 1.738 1.771 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.796 1.857 -0.040 1.763 1.746 1.743 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.807 1.858 -0.042 1.763 1.759 1.746 -0.102 -0.107 -0.100
0.006 0.008 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.787 1.730 1.770 -0.110 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.787 1.857 -0.039 1.764 1.709 1.767 -0.101 -0.098 -0.103
0.006 0.007 0.006 0.007 0.006
31 6.816 1.858 -0.044 1.775 1.725 1.780 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.824 1.859 -0.046 1.776 1.730 1.784 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.799 1.858 -0.041 1.746 1.773 1.734 -0.098 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.825 1.860 -0.046 1.776 1.736 1.780 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.820 1.859 -0.045 1.776 1.735 1.775 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.802 1.858 -0.041 1.743 1.777 1.737 -0.098 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.766 1.754 1.759 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
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 0.007 0.006
53 6.830 1.854 -0.043 1.774 1.755 1.772 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.828 1.854 -0.043 1.773 1.753 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.829 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.830 1.855 -0.044 1.769 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.829 1.856 -0.044 1.769 1.760 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.770 1.755 1.774 -0.106 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.764 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 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.193 0.401 0.200 1.972 1.983 1.974 1.981 1.976 0.007
0.006 0.009 0.007 0.007 0.210 0.235 0.227
14 11.166 0.307 0.288 1.982 1.972 1.968 1.981 1.967 0.006
0.007 0.008 0.006 0.004 0.227 0.233 0.210
15 11.195 0.377 0.217 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.006 0.235 0.236 0.216
16 11.189 0.376 0.216 1.974 1.981 1.975 1.981 1.971 0.006
0.006 0.008 0.005 0.006 0.234 0.235 0.215
17 11.171 0.305 0.293 1.982 1.971 1.968 1.980 1.968 0.005
0.007 0.008 0.006 0.003 0.228 0.234 0.212
18 11.191 0.409 0.193 1.971 1.982 1.974 1.982 1.976 0.007
0.006 0.009 0.006 0.008 0.209 0.233 0.225
19 11.175 0.311 0.292 1.972 1.977 1.968 1.973 1.977 0.004
0.007 0.008 0.007 0.005 0.218 0.234 0.221
20 11.168 0.305 0.294 1.972 1.978 1.967 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.217 0.232 0.222
21 11.196 0.358 0.226 1.973 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.004 0.006 0.237 0.233 0.233
22 11.163 0.313 0.285 1.971 1.979 1.969 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.214 0.231 0.220
23 11.166 0.316 0.286 1.972 1.979 1.969 1.973 1.977 0.004
0.006 0.008 0.007 0.006 0.211 0.231 0.220
24 11.195 0.355 0.227 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.236 0.233 0.234
37 11.219 0.416 0.194 1.978 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.176 0.344 0.230 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.232
40 11.213 0.410 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.229
41 11.184 0.353 0.226 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
42 11.189 0.364 0.220 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.232
44 11.185 0.350 0.230 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.230 0.234
45 11.189 0.354 0.228 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.231 0.235
46 11.183 0.355 0.225 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.231
47 11.202 0.380 0.214 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.233
48 11.197 0.375 0.216 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.232
61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
63 11.166 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
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 0.229 0.230 0.231
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.232
66 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 0.230 0.229 0.232
67 11.169 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 0.229 0.228
68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 11.174 0.343 0.229 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
71 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.230
72 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 0.230 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.074 0.505 0.035 0.217 0.239 0.218 0.108 0.074 0.109
0.143 0.107 0.078 0.101 0.140
134 2.130 0.542 0.033 0.213 0.244 0.217 0.116 0.074 0.117
0.145 0.107 0.077 0.103 0.142
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 329 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.46283475 0.42536452 0.38367919 1 1 O
0.49978534 0.92480287 0.38395258 1 2 O
0.98933059 0.17382875 0.37946061 1 3 O
0.97952120 0.66901037 0.37814645 1 4 O
0.64839859 0.15576990 0.38452604 1 5 O
0.64902313 0.66421461 0.37965794 1 6 O
0.81513355 0.41087688 0.37890830 1 7 O
0.80153454 0.92785967 0.38250024 1 8 O
0.17419321 0.43050067 0.38351309 1 9 O
0.15498421 0.91353853 0.37793257 1 10 O
0.31710576 0.16761393 0.38115401 1 11 O
0.32068268 0.64610165 0.38358202 1 12 O
0.64861249 0.33248428 0.37044983 2 13 Zn
0.65434453 0.81945005 0.36254326 2 14 Zn
0.98535467 0.33847243 0.36847249 2 15 Zn
0.98267085 0.83747865 0.36745095 2 16 Zn
0.31430061 0.31684365 0.36265576 2 17 Zn
0.32376318 0.82863123 0.37013487 2 18 Zn
0.46798973 0.09270573 0.36250612 2 19 Zn
0.50212281 0.58801626 0.36142078 2 20 Zn
0.15214031 0.08069192 0.36814276 2 21 Zn
0.13107104 0.59062686 0.36200643 2 22 Zn
0.83590455 0.09547877 0.36235153 2 23 Zn
0.81695130 0.57800803 0.36786758 2 24 Zn
0.64555423 0.32584504 0.32674404 1 25 O
0.65049108 0.82996675 0.32270244 1 26 O
0.98624135 0.33064490 0.32504055 1 27 O
0.98270381 0.83039886 0.32402261 1 28 O
0.31770080 0.33054503 0.32246195 1 29 O
0.32269895 0.82600935 0.32672223 1 30 O
0.48503227 0.08110328 0.32257598 1 31 O
0.48364912 0.57928778 0.32154231 1 32 O
0.15278724 0.08052857 0.32288895 1 33 O
0.15318963 0.57982861 0.32183062 1 34 O
0.81573768 0.08248916 0.32200675 1 35 O
0.81616644 0.57920208 0.32263392 1 36 O
0.81512648 0.41123787 0.31064644 2 37 Zn
0.81882263 0.91184205 0.30875654 2 38 Zn
0.14901974 0.41244759 0.30864390 2 39 Zn
0.15291762 0.91076815 0.31039827 2 40 Zn
0.48816451 0.41104451 0.30896320 2 41 Zn
0.48147897 0.91154607 0.30909442 2 42 Zn
0.65015409 0.16626130 0.30753884 2 43 Zn
0.65347018 0.66301225 0.30689465 2 44 Zn
0.31672230 0.16147954 0.30691585 2 45 Zn
0.31756180 0.66761316 0.30770756 2 46 Zn
0.98708061 0.16376241 0.30891825 2 47 Zn
0.98208971 0.66423367 0.30873277 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31967418 0.50360552 0.39416018 4 133 Al
0.65194453 0.00326127 0.39270112 4 134 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 -7.1346 D
Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.6969 -118089.4245 -118089.4245 0.0762 -4.2063
Dipole moment in unit cell = 0.0000 0.0000 1.8659 D
Electric field for dipole correction = 0.000000 -0.000000 -0.000516 Ry/Bohr/e
siesta: 2 -118091.1186 -118089.1221 -118089.1221 0.1820 -3.9557
Dipole moment in unit cell = 0.0000 -0.0000 -5.2671 D
Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 3 -118089.5693 -118089.4671 -118089.5105 0.0503 -4.2606
Dipole moment in unit cell = 0.0000 -0.0000 -4.7470 D
Electric field for dipole correction = 0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 4 -118089.5722 -118089.4691 -118089.4691 0.0450 -4.2635
Dipole moment in unit cell = 0.0000 -0.0000 -4.6546 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 5 -118089.5563 -118089.4823 -118089.4823 0.0272 -4.2084
Dipole moment in unit cell = 0.0000 -0.0000 -4.9614 D
Electric field for dipole correction = 0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 6 -118089.5605 -118089.4886 -118089.4886 0.0171 -4.1343
Dipole moment in unit cell = 0.0000 -0.0000 -4.8910 D
Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 7 -118089.5492 -118089.5058 -118089.5058 0.0075 -4.1885
Dipole moment in unit cell = 0.0000 -0.0000 -5.0136 D
Electric field for dipole correction = 0.000000 0.000000 0.001386 Ry/Bohr/e
siesta: 8 -118089.5477 -118089.5169 -118089.5169 0.0041 -4.2067
Dipole moment in unit cell = 0.0000 -0.0000 -5.0811 D
Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 9 -118089.5453 -118089.5265 -118089.5265 0.0012 -4.1979
Dipole moment in unit cell = 0.0000 -0.0000 -5.0841 D
Electric field for dipole correction = 0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 10 -118089.5454 -118089.5273 -118089.5273 0.0013 -4.1981
Dipole moment in unit cell = 0.0000 -0.0000 -5.0700 D
Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 11 -118089.5453 -118089.5363 -118089.5363 0.0010 -4.1996
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: 12 -118089.5453 -118089.5369 -118089.5369 0.0009 -4.1989
Dipole moment in unit cell = 0.0000 -0.0000 -5.0776 D
Electric field for dipole correction = 0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 13 -118089.5451 -118089.5404 -118089.5404 0.0002 -4.1981
Dipole moment in unit cell = 0.0000 -0.0000 -5.0791 D
Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: E_KS(eV) = -118089.5414
siesta: Atomic forces (eV/Ang):
1 0.900138 -0.416396 -0.379901
2 0.633253 0.231992 -0.170024
3 -0.016203 -0.614892 -0.228172
4 -0.188548 0.377148 -0.050625
5 0.045029 -0.764599 -0.285166
6 0.219376 0.385170 -0.086809
7 -0.075576 0.484061 0.056914
8 -0.387250 0.357831 -0.151534
9 -0.848251 -0.369558 -0.394313
10 0.096939 -0.329668 -0.056930
11 0.268842 -0.203756 -0.257254
12 0.004294 1.691148 -0.626581
13 -0.069165 -0.110203 -0.008014
14 -0.059178 -1.220802 0.422285
15 0.100864 -0.312860 0.110084
16 0.550574 -0.408389 0.416523
17 -0.083358 -0.210760 0.218591
18 -0.438011 0.086872 0.164709
19 -1.032942 0.361544 0.210024
20 0.510437 0.073124 0.104051
21 -0.213892 0.055621 0.075173
22 -0.401234 0.159645 0.049093
23 1.144888 0.941051 0.025520
24 -0.023976 0.213601 0.086763
25 -0.003660 0.071574 0.073623
26 -0.038834 0.053460 -0.463776
27 -0.003697 0.045855 -0.149597
28 -0.087122 0.073204 0.079830
29 0.092942 -0.144520 -0.274398
30 0.101564 0.130441 -0.002469
31 0.076308 -0.173581 -0.348118
32 -0.017017 0.190705 -0.270871
33 0.119477 -0.078275 0.057840
34 0.064187 0.188021 -0.134924
35 -0.117488 -0.249502 -0.030150
36 -0.101592 0.214464 0.100906
37 0.238946 -0.025078 0.178429
38 0.093167 0.189528 0.011701
39 -0.070012 -0.226117 0.077889
40 -0.063442 0.335359 0.243378
41 -0.125475 -0.004602 0.006188
42 -0.003414 0.106052 0.013394
43 0.100957 0.150461 0.066831
44 0.058047 -0.295545 0.481369
45 -0.259477 0.182679 0.513218
46 0.028792 0.067709 -0.026578
47 0.134085 0.177221 0.022275
48 -0.071953 -0.133340 0.079344
49 -0.128290 -0.132849 0.695086
50 -0.095013 -0.006283 0.188344
51 0.059327 -0.018571 0.094366
52 0.135404 -0.117214 0.670987
53 0.052998 -0.056774 0.309455
54 -0.029882 -0.016597 0.454923
55 -0.081300 0.038605 0.389786
56 -0.087299 0.099547 0.026815
57 -0.026101 0.017562 0.471686
58 0.011715 0.031185 0.427458
59 0.116361 0.037920 0.023634
60 0.057523 0.085100 0.367074
61 0.129106 0.025215 -0.066970
62 0.117836 -0.087651 -0.007017
63 -0.006291 0.003725 -0.186736
64 -0.009661 -0.022384 -0.126578
65 -0.113664 -0.056050 -0.011565
66 -0.099440 0.005642 -0.051724
67 -0.048371 0.035338 -0.222598
68 -0.130070 0.032237 -0.298401
69 -0.070755 -0.040890 -0.130998
70 0.076615 -0.053735 -0.147180
71 0.122297 0.085590 -0.285528
72 0.056496 0.012207 -0.268829
73 -0.026734 0.001519 0.039918
74 -0.022986 0.016029 0.022396
75 0.008042 0.002972 0.085874
76 0.001959 0.009224 0.078019
77 0.023485 0.009378 0.023956
78 0.025914 0.004257 0.025948
79 0.015352 -0.004820 0.093840
80 0.026846 -0.003182 0.075522
81 0.008026 0.005383 0.030422
82 -0.009761 0.011336 0.045383
83 -0.021387 -0.014088 0.070674
84 -0.015157 -0.000653 0.111193
85 0.004185 0.049302 0.068702
86 -0.000004 0.039597 0.069288
87 -0.022640 0.041156 0.041120
88 -0.020852 0.037203 0.042976
89 0.016360 0.044952 0.038034
90 0.017820 0.026058 0.041669
91 -0.019978 -0.013983 -0.129753
92 -0.012886 -0.019791 -0.132401
93 0.014956 -0.016393 -0.124240
94 0.021749 -0.021283 -0.144551
95 0.004094 -0.026021 -0.151451
96 -0.009363 -0.025325 -0.156395
97 0.005143 0.021749 0.174854
98 0.005219 0.021885 0.171330
99 -0.001036 0.019814 0.166262
100 0.000392 0.022060 0.164704
101 -0.003574 0.019390 0.173645
102 -0.003962 0.024050 0.174685
103 -0.001476 -0.019386 0.024276
104 -0.002246 -0.019992 0.028830
105 -0.001791 -0.018314 0.031097
106 0.000474 -0.017846 0.032705
107 0.003680 -0.018805 0.025124
108 0.003002 -0.018487 0.027540
109 0.000361 -0.166237 -0.177645
110 -0.000892 -0.166232 -0.176894
111 -0.003643 -0.167826 -0.173793
112 -0.003000 -0.167192 -0.173120
113 0.002200 -0.165843 -0.175393
114 0.002970 -0.168959 -0.173203
115 -0.000703 0.069030 -0.203017
116 -0.000230 0.066785 -0.203468
117 0.002864 0.069477 -0.205435
118 0.001798 0.066109 -0.209301
119 -0.002464 0.067547 -0.208452
120 -0.003430 0.067063 -0.206193
121 -0.000238 0.066215 -0.340942
122 0.000077 0.067092 -0.338722
123 -0.000893 0.066878 -0.336360
124 -0.000810 0.067882 -0.336073
125 0.001033 0.065400 -0.349605
126 0.000947 0.065565 -0.351095
127 -0.000045 -0.029731 -0.204636
128 0.000058 -0.030033 -0.207164
129 -0.000059 -0.030797 -0.209664
130 -0.000168 -0.030718 -0.209372
131 0.000119 -0.028873 -0.196343
132 0.000042 -0.028649 -0.195646
133 0.008335 -0.853738 0.987378
134 -0.295353 -0.007958 0.869970
----------------------------------------
Tot 0.511620 0.135172 -0.477768
----------------------------------------
Max 1.691148
Res 0.245808 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.691148 constrained
Stress-tensor-Voigt (kbar): -18.15 -18.35 -10.10 -0.07 -0.47 -0.03
(Free)E + p*V (eV/cell) -118038.1410
Target enthalpy (eV/cell) -118089.5414
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.771 1.814 -0.021 1.750 1.732 1.759 -0.099 -0.085 -0.107
0.006 0.005 0.004 0.006 0.008
2 6.728 1.809 -0.014 1.723 1.737 1.705 -0.089 -0.083 -0.089
0.006 0.005 0.004 0.006 0.008
3 6.771 1.856 -0.033 1.662 1.878 1.672 -0.076 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.780 1.853 -0.033 1.664 1.889 1.674 -0.079 -0.140 -0.076
0.006 0.006 0.005 0.006 0.006
5 6.728 1.808 -0.013 1.685 1.733 1.744 -0.089 -0.081 -0.087
0.008 0.007 0.004 0.004 0.006
6 6.769 1.867 -0.037 1.662 1.844 1.688 -0.075 -0.132 -0.080
0.005 0.007 0.006 0.007 0.006
7 6.793 1.841 -0.030 1.705 1.925 1.629 -0.085 -0.148 -0.072
0.007 0.006 0.004 0.006 0.005
8 6.745 1.819 -0.019 1.726 1.735 1.721 -0.090 -0.082 -0.096
0.007 0.005 0.004 0.007 0.008
9 6.776 1.820 -0.024 1.750 1.725 1.765 -0.098 -0.084 -0.110
0.007 0.005 0.004 0.007 0.008
10 6.782 1.842 -0.029 1.688 1.928 1.631 -0.081 -0.147 -0.075
0.006 0.006 0.003 0.006 0.005
11 6.763 1.873 -0.038 1.673 1.823 1.682 -0.074 -0.128 -0.080
0.005 0.007 0.006 0.007 0.006
12 6.785 1.814 -0.023 1.771 1.730 1.758 -0.118 -0.083 -0.094
0.008 0.008 0.003 0.004 0.006
25 6.784 1.857 -0.038 1.764 1.709 1.762 -0.101 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.827 1.858 -0.046 1.790 1.731 1.774 -0.111 -0.098 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.761 1.743 1.741 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.803 1.858 -0.042 1.762 1.756 1.742 -0.102 -0.107 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.788 1.728 1.769 -0.110 -0.098 -0.105
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.039 1.762 1.710 1.764 -0.100 -0.099 -0.102
0.006 0.007 0.006 0.007 0.006
31 6.819 1.859 -0.045 1.778 1.720 1.785 -0.108 -0.097 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.824 1.859 -0.046 1.774 1.729 1.786 -0.107 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.742 1.771 1.730 -0.097 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.825 1.860 -0.046 1.774 1.738 1.781 -0.107 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.820 1.860 -0.045 1.778 1.730 1.777 -0.108 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.797 1.858 -0.040 1.737 1.776 1.737 -0.096 -0.110 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.762 1.755 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.831 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.765 1.754 1.758 -0.103 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.042 1.772 1.755 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.772 1.751 1.771 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.828 1.855 -0.043 1.771 1.753 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.835 1.856 -0.045 1.773 1.760 1.776 -0.107 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
57 6.819 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
58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.834 1.856 -0.045 1.773 1.759 1.774 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.764 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 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.746 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.184 0.393 0.200 1.971 1.983 1.975 1.981 1.975 0.007
0.005 0.009 0.007 0.008 0.211 0.233 0.226
14 11.168 0.304 0.295 1.981 1.972 1.967 1.980 1.968 0.006
0.007 0.008 0.007 0.004 0.229 0.233 0.209
15 11.189 0.366 0.220 1.975 1.981 1.975 1.981 1.970 0.006
0.005 0.008 0.005 0.006 0.236 0.236 0.217
16 11.193 0.381 0.212 1.975 1.982 1.975 1.981 1.971 0.007
0.005 0.008 0.005 0.007 0.235 0.233 0.217
17 11.167 0.304 0.293 1.982 1.971 1.967 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.228 0.232 0.211
18 11.186 0.408 0.189 1.972 1.983 1.975 1.982 1.976 0.007
0.006 0.009 0.006 0.008 0.210 0.229 0.226
19 11.179 0.311 0.299 1.971 1.977 1.966 1.972 1.977 0.004
0.007 0.008 0.008 0.005 0.216 0.233 0.223
20 11.170 0.304 0.298 1.972 1.977 1.966 1.973 1.978 0.004
0.007 0.008 0.007 0.005 0.218 0.232 0.221
21 11.211 0.371 0.222 1.973 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.239 0.233 0.235
22 11.162 0.315 0.285 1.971 1.979 1.969 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.213 0.230 0.218
23 11.176 0.325 0.287 1.971 1.978 1.968 1.973 1.978 0.004
0.007 0.008 0.007 0.006 0.210 0.232 0.221
24 11.207 0.366 0.224 1.972 1.980 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.238 0.233 0.236
37 11.225 0.424 0.190 1.978 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.231
38 11.181 0.353 0.226 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.232
39 11.177 0.346 0.229 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.232
40 11.220 0.421 0.192 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.226 0.229
41 11.187 0.357 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.232
42 11.195 0.370 0.218 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.231 0.230 0.231
44 11.185 0.348 0.231 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.227 0.231 0.235
45 11.188 0.351 0.230 1.977 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.231 0.234
46 11.188 0.362 0.222 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.231
47 11.203 0.383 0.212 1.976 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
48 11.200 0.378 0.214 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.233
61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
62 11.170 0.327 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.166 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.231
64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.230
65 11.170 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
66 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 0.230 0.229 0.231
67 11.169 0.335 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.230 0.229
70 11.175 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.231
72 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 0.229 0.230 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 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
88 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.012 0.444 0.040 0.210 0.239 0.213 0.100 0.078 0.107
0.145 0.112 0.076 0.106 0.142
134 2.154 0.523 0.034 0.203 0.248 0.205 0.129 0.082 0.126
0.153 0.117 0.075 0.110 0.150
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 331 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.46503297 0.42549301 0.38373577 1 1 O
0.50076482 0.92558666 0.38393970 1 2 O
0.98832441 0.17119132 0.37904449 1 3 O
0.98115172 0.66916908 0.37759801 1 4 O
0.64868145 0.15383449 0.38465521 1 5 O
0.64947287 0.66562429 0.37879111 1 6 O
0.81474294 0.41316441 0.37862431 1 7 O
0.80087805 0.92955535 0.38252599 1 8 O
0.17196153 0.42952322 0.38362672 1 9 O
0.15405692 0.91433858 0.37759310 1 10 O
0.31722644 0.16804714 0.38048811 1 11 O
0.32000499 0.64862219 0.38403135 1 12 O
0.64941659 0.33286115 0.36960825 2 13 Zn
0.65382315 0.81936964 0.36265111 2 14 Zn
0.98462092 0.33642493 0.36831375 2 15 Zn
0.98541817 0.83523801 0.36692737 2 16 Zn
0.31470043 0.31790690 0.36266929 2 17 Zn
0.31971270 0.82907948 0.36935558 2 18 Zn
0.46927732 0.09365155 0.36296063 2 19 Zn
0.49968228 0.58852786 0.36167805 2 20 Zn
0.15148748 0.08235970 0.36777745 2 21 Zn
0.13376238 0.59039515 0.36209635 2 22 Zn
0.83361084 0.09813982 0.36246608 2 23 Zn
0.81747563 0.57915331 0.36756996 2 24 Zn
0.64610832 0.32633215 0.32639142 1 25 O
0.65045507 0.83013253 0.32234326 1 26 O
0.98628962 0.33059833 0.32477369 1 27 O
0.98279337 0.83038759 0.32373332 1 28 O
0.31797248 0.33053460 0.32230959 1 29 O
0.32204901 0.82618898 0.32629520 1 30 O
0.48526206 0.08074770 0.32258353 1 31 O
0.48305214 0.57955126 0.32159337 1 32 O
0.15245490 0.08052953 0.32298368 1 33 O
0.15349254 0.57993394 0.32178138 1 34 O
0.81568067 0.08200549 0.32192374 1 35 O
0.81652876 0.57924953 0.32278365 1 36 O
0.81628441 0.41153643 0.31031344 2 37 Zn
0.81899096 0.91226658 0.30868867 2 38 Zn
0.14888201 0.41210698 0.30862058 2 39 Zn
0.15237216 0.91165753 0.31013357 2 40 Zn
0.48748281 0.41134266 0.30879132 2 41 Zn
0.48160952 0.91184376 0.30896186 2 42 Zn
0.65034568 0.16557653 0.30747666 2 43 Zn
0.65356600 0.66248582 0.30740884 2 44 Zn
0.31628978 0.16163516 0.30740943 2 45 Zn
0.31769126 0.66630836 0.30750411 2 46 Zn
0.98717408 0.16404273 0.30886937 2 47 Zn
0.98189882 0.66375024 0.30873728 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31952120 0.50255259 0.39501699 4 133 Al
0.65281665 0.00289226 0.39441424 4 134 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 -1.8804 D
Electric field for dipole correction = 0.000000 0.000000 0.000520 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9061 -118089.6332 -118089.6332 0.0734 -4.1648
Dipole moment in unit cell = 0.0000 -0.0000 -14.2934 D
Electric field for dipole correction = 0.000000 0.000000 0.003951 Ry/Bohr/e
siesta: 2 -118092.4425 -118089.0220 -118089.0220 0.5766 -3.4790
Dipole moment in unit cell = 0.0000 -0.0000 -3.1270 D
Electric field for dipole correction = 0.000000 0.000000 0.000864 Ry/Bohr/e
siesta: 3 -118089.7845 -118089.6426 -118089.7128 0.0548 -4.1949
Dipole moment in unit cell = 0.0000 -0.0000 -4.5596 D
Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: 4 -118089.7279 -118089.6327 -118089.6327 0.0412 -4.1414
Dipole moment in unit cell = 0.0000 -0.0000 -4.6561 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 5 -118089.7251 -118089.6339 -118089.6339 0.0391 -4.1415
Dipole moment in unit cell = 0.0000 -0.0000 -4.7352 D
Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 6 -118089.7218 -118089.6702 -118089.6702 0.0160 -4.2253
Dipole moment in unit cell = 0.0000 -0.0000 -4.6990 D
Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 7 -118089.7178 -118089.6848 -118089.6848 0.0099 -4.2163
Dipole moment in unit cell = 0.0000 -0.0000 -4.5432 D
Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 8 -118089.7152 -118089.6998 -118089.6998 0.0026 -4.1914
Dipole moment in unit cell = 0.0000 -0.0000 -4.5549 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 9 -118089.7139 -118089.7062 -118089.7062 0.0018 -4.1875
Dipole moment in unit cell = 0.0000 -0.0000 -4.5889 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 10 -118089.7136 -118089.7060 -118089.7060 0.0013 -4.1849
Dipole moment in unit cell = 0.0000 -0.0000 -4.5827 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 11 -118089.7136 -118089.7095 -118089.7095 0.0009 -4.1868
Dipole moment in unit cell = 0.0000 -0.0000 -4.5816 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 12 -118089.7137 -118089.7098 -118089.7098 0.0008 -4.1869
Dipole moment in unit cell = 0.0000 -0.0000 -4.5852 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 13 -118089.7135 -118089.7115 -118089.7115 0.0002 -4.1866
Dipole moment in unit cell = 0.0000 -0.0000 -4.5845 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: E_KS(eV) = -118089.7116
siesta: Atomic forces (eV/Ang):
1 0.287734 -0.173271 -0.214738
2 0.620440 0.253880 -0.044575
3 0.122610 -0.042070 -0.038792
4 -0.226892 0.187385 0.105378
5 0.039078 -0.352707 -0.212572
6 0.172334 -0.022178 0.079770
7 0.055242 0.055484 0.046569
8 -0.294418 0.196560 -0.093600
9 -0.235524 -0.093488 -0.204604
10 0.061454 -0.132885 0.038781
11 0.051861 -0.127267 -0.012256
12 0.027648 0.583141 -0.333343
13 -0.006689 -0.087617 0.253663
14 -0.038652 -0.467621 0.169024
15 -0.017030 0.060505 0.114682
16 0.055715 0.066413 0.443408
17 -0.056210 -0.103302 0.102747
18 -0.279912 0.061570 0.417969
19 -0.552185 0.142160 0.061491
20 0.336368 0.036038 -0.026082
21 -0.038282 -0.153915 0.123392
22 -0.438773 0.114956 -0.024056
23 0.590283 0.176944 -0.116366
24 -0.033363 0.112208 0.149499
25 -0.011724 0.022065 0.085752
26 -0.021443 0.033968 -0.212792
27 -0.009585 0.028479 -0.032824
28 -0.058225 0.042344 0.086832
29 0.046507 -0.076253 -0.118134
30 0.076626 0.038803 0.023489
31 0.036328 -0.074460 -0.164627
32 0.018570 0.086854 -0.153354
33 0.078789 -0.036273 0.028862
34 0.027505 0.097292 -0.068006
35 -0.058481 -0.108332 0.057927
36 -0.080723 0.120835 0.039262
37 0.131939 -0.019752 0.138124
38 0.034558 0.077225 0.043078
39 -0.023896 -0.109688 0.035702
40 -0.023822 0.153974 0.156489
41 -0.079381 -0.009920 0.048749
42 0.014582 0.042817 0.080601
43 0.040150 0.070627 0.076843
44 0.036261 -0.136788 0.096509
45 -0.127765 0.100691 0.122174
46 -0.007539 0.073879 0.015805
47 0.064141 0.068756 0.016297
48 -0.031105 -0.077741 0.053186
49 -0.113966 -0.129955 0.655014
50 -0.075281 0.011909 0.126566
51 0.051476 -0.011949 0.100743
52 0.127101 -0.101070 0.612374
53 0.052531 -0.047944 0.266030
54 -0.044178 -0.008463 0.374147
55 -0.069978 0.055968 0.356218
56 -0.081702 0.056023 0.197054
57 -0.024767 0.027183 0.468253
58 0.020144 0.010075 0.431426
59 0.100084 0.034340 0.199301
60 0.047741 0.071891 0.295201
61 0.121120 0.009848 -0.069628
62 0.082190 -0.038919 -0.011280
63 -0.031997 0.007679 -0.166942
64 0.031357 0.008978 -0.130999
65 -0.079556 -0.034838 -0.017154
66 -0.106302 0.014016 -0.064758
67 -0.050346 -0.007453 -0.223627
68 -0.108706 0.039961 -0.295828
69 -0.054985 -0.053917 -0.156384
70 0.055044 -0.054624 -0.146801
71 0.108293 0.063754 -0.296492
72 0.056416 -0.013882 -0.234743
73 -0.024177 0.006509 0.038473
74 -0.017816 0.007640 0.019905
75 0.010246 0.004876 0.076779
76 -0.003041 0.003861 0.073884
77 0.018707 0.008163 0.021007
78 0.025771 0.002173 0.030025
79 0.014766 0.000763 0.093847
80 0.022194 -0.006046 0.078530
81 0.005907 0.006807 0.040846
82 -0.005860 0.009600 0.046335
83 -0.018496 -0.011234 0.081136
84 -0.014533 0.001364 0.099861
85 0.004634 0.043856 0.066775
86 -0.002284 0.040952 0.068799
87 -0.020373 0.037973 0.047492
88 -0.017770 0.037688 0.041183
89 0.013631 0.038636 0.038505
90 0.017015 0.030291 0.049920
91 -0.016595 -0.013293 -0.132511
92 -0.013085 -0.018790 -0.133361
93 0.014321 -0.011981 -0.129203
94 0.017615 -0.022924 -0.141756
95 0.001349 -0.022569 -0.153726
96 -0.005053 -0.024105 -0.152948
97 0.004564 0.022713 0.174054
98 0.004548 0.021491 0.171376
99 -0.001017 0.021264 0.166786
100 0.000838 0.021442 0.164955
101 -0.003019 0.020979 0.173518
102 -0.003722 0.022813 0.173321
103 -0.001160 -0.020193 0.025625
104 -0.001446 -0.019549 0.027658
105 -0.001512 -0.018951 0.031527
106 -0.000194 -0.017827 0.030981
107 0.003062 -0.019002 0.026463
108 0.002910 -0.018472 0.027186
109 0.000192 -0.167101 -0.176875
110 -0.000402 -0.165536 -0.176557
111 -0.003127 -0.168250 -0.173477
112 -0.002840 -0.166328 -0.173396
113 0.001867 -0.166633 -0.175181
114 0.002318 -0.167928 -0.173006
115 -0.000750 0.068422 -0.203732
116 -0.000484 0.067359 -0.203408
117 0.002507 0.068850 -0.205915
118 0.001534 0.066468 -0.208311
119 -0.002068 0.066736 -0.208409
120 -0.002920 0.067678 -0.206105
121 -0.000207 0.066454 -0.340926
122 -0.000025 0.066831 -0.338792
123 -0.000794 0.067133 -0.336257
124 -0.000665 0.067647 -0.336078
125 0.000888 0.065720 -0.349510
126 0.000908 0.065320 -0.350997
127 -0.000042 -0.029768 -0.204783
128 0.000045 -0.030088 -0.207320
129 -0.000047 -0.030814 -0.209803
130 -0.000150 -0.030748 -0.209524
131 0.000104 -0.028870 -0.196486
132 0.000036 -0.028673 -0.195790
133 -0.067036 -0.335906 0.322121
134 -0.386277 -0.255323 0.151259
----------------------------------------
Tot -0.159670 -0.191495 -0.214993
----------------------------------------
Max 0.655014
Res 0.148520 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.620440 constrained
Stress-tensor-Voigt (kbar): -18.18 -18.42 -9.85 0.01 -0.41 0.01
(Free)E + p*V (eV/cell) -118038.4790
Target enthalpy (eV/cell) -118089.7116
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.814 -0.019 1.745 1.724 1.746 -0.097 -0.083 -0.102
0.006 0.005 0.004 0.006 0.008
2 6.726 1.812 -0.014 1.726 1.726 1.711 -0.091 -0.082 -0.091
0.006 0.004 0.004 0.006 0.008
3 6.783 1.854 -0.034 1.672 1.886 1.671 -0.079 -0.140 -0.077
0.006 0.007 0.005 0.006 0.006
4 6.787 1.851 -0.033 1.666 1.897 1.675 -0.079 -0.142 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.742 1.813 -0.017 1.710 1.728 1.749 -0.097 -0.083 -0.091
0.008 0.007 0.004 0.004 0.006
6 6.780 1.863 -0.037 1.665 1.861 1.688 -0.074 -0.134 -0.081
0.006 0.007 0.006 0.007 0.006
7 6.792 1.842 -0.030 1.698 1.927 1.632 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.005
8 6.743 1.820 -0.019 1.731 1.720 1.730 -0.091 -0.080 -0.098
0.007 0.005 0.004 0.007 0.008
9 6.759 1.820 -0.021 1.745 1.718 1.748 -0.095 -0.082 -0.104
0.007 0.005 0.004 0.007 0.008
10 6.787 1.842 -0.030 1.689 1.931 1.634 -0.082 -0.148 -0.075
0.006 0.006 0.003 0.006 0.005
11 6.773 1.870 -0.038 1.674 1.838 1.683 -0.074 -0.131 -0.080
0.006 0.007 0.006 0.007 0.006
12 6.760 1.811 -0.019 1.741 1.722 1.758 -0.107 -0.082 -0.093
0.008 0.008 0.004 0.004 0.006
25 6.785 1.856 -0.038 1.767 1.706 1.765 -0.102 -0.098 -0.102
0.006 0.006 0.006 0.007 0.006
26 6.826 1.859 -0.046 1.785 1.737 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.795 1.857 -0.040 1.762 1.745 1.743 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.806 1.858 -0.042 1.763 1.758 1.745 -0.102 -0.107 -0.099
0.006 0.008 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.110 -0.098 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.787 1.857 -0.039 1.764 1.709 1.767 -0.101 -0.099 -0.102
0.006 0.007 0.006 0.007 0.006
31 6.817 1.858 -0.044 1.776 1.724 1.781 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.824 1.859 -0.046 1.776 1.730 1.785 -0.107 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.798 1.858 -0.041 1.745 1.773 1.734 -0.098 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.825 1.860 -0.046 1.775 1.737 1.780 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.820 1.860 -0.045 1.776 1.734 1.775 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
36 6.801 1.858 -0.041 1.742 1.777 1.737 -0.097 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.765 1.754 1.759 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.832 1.854 -0.043 1.774 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.766 1.754 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.774 1.755 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.043 1.773 1.753 1.772 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.828 1.855 -0.043 1.770 1.754 1.774 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.762 1.761 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.821 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.770 1.755 1.774 -0.106 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.764 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 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.192 0.399 0.200 1.972 1.983 1.975 1.981 1.976 0.007
0.006 0.009 0.007 0.007 0.210 0.235 0.227
14 11.166 0.307 0.289 1.982 1.972 1.968 1.981 1.967 0.006
0.007 0.008 0.006 0.004 0.228 0.233 0.210
15 11.194 0.375 0.217 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.006 0.235 0.236 0.216
16 11.190 0.377 0.215 1.974 1.981 1.975 1.981 1.971 0.006
0.006 0.008 0.005 0.006 0.234 0.234 0.215
17 11.170 0.305 0.293 1.982 1.971 1.968 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.228 0.234 0.211
18 11.191 0.409 0.192 1.971 1.982 1.974 1.982 1.976 0.007
0.006 0.009 0.006 0.008 0.209 0.232 0.225
19 11.176 0.311 0.293 1.972 1.977 1.968 1.973 1.977 0.004
0.007 0.008 0.007 0.005 0.217 0.234 0.222
20 11.169 0.305 0.295 1.972 1.978 1.967 1.973 1.978 0.004
0.007 0.008 0.007 0.005 0.217 0.232 0.222
21 11.199 0.360 0.225 1.973 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.004 0.006 0.238 0.233 0.233
22 11.163 0.313 0.285 1.971 1.979 1.969 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.214 0.231 0.219
23 11.168 0.318 0.286 1.971 1.979 1.969 1.973 1.977 0.004
0.006 0.008 0.007 0.006 0.211 0.232 0.220
24 11.197 0.357 0.226 1.972 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.237 0.233 0.234
37 11.220 0.418 0.193 1.978 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.177 0.348 0.228 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.176 0.344 0.230 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.232
40 11.214 0.412 0.196 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.226 0.229
41 11.184 0.354 0.226 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
42 11.190 0.365 0.220 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.188 0.362 0.222 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.232
44 11.185 0.350 0.230 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.230 0.234
45 11.189 0.353 0.228 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.231 0.235
46 11.184 0.356 0.225 1.977 1.979 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.231
47 11.202 0.380 0.214 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.233
48 11.198 0.376 0.215 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.232
61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.232
63 11.166 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
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 0.229 0.230 0.231
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.232
66 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 0.230 0.229 0.232
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
70 11.174 0.343 0.229 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
71 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.230
72 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 0.230 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.232
89 11.170 0.320 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
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 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.064 0.495 0.036 0.215 0.239 0.217 0.107 0.075 0.109
0.143 0.108 0.078 0.102 0.140
134 2.133 0.538 0.033 0.211 0.245 0.215 0.118 0.075 0.119
0.146 0.108 0.077 0.104 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0314
* Maximum dynamic memory allocated = 333 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.46524915 0.42444491 0.38341867 1 1 O
0.50398997 0.92640918 0.38389194 1 2 O
0.98984198 0.17289475 0.37930000 1 3 O
0.97851322 0.67008417 0.37813563 1 4 O
0.64872231 0.15331285 0.38428763 1 5 O
0.65023833 0.66446796 0.37952946 1 6 O
0.81538067 0.41179153 0.37889244 1 7 O
0.79948826 0.92939330 0.38238697 1 8 O
0.17210177 0.42972572 0.38328076 1 9 O
0.15512788 0.91302009 0.37789193 1 10 O
0.31746755 0.16702872 0.38096094 1 11 O
0.32067794 0.64998303 0.38327388 1 12 O
0.64878413 0.33210233 0.37055125 2 13 Zn
0.65395999 0.81685444 0.36278891 2 14 Zn
0.98505101 0.33826021 0.36857740 2 15 Zn
0.98375667 0.83724751 0.36788058 2 16 Zn
0.31404980 0.31655816 0.36279123 2 17 Zn
0.32090521 0.82908954 0.37046375 2 18 Zn
0.46482272 0.09374019 0.36270609 2 19 Zn
0.50361094 0.58835089 0.36145583 2 20 Zn
0.15172311 0.08028881 0.36820383 2 21 Zn
0.12899878 0.59119797 0.36199951 2 22 Zn
0.83904578 0.09716151 0.36223269 2 23 Zn
0.81687887 0.57893073 0.36798019 2 24 Zn
0.64562727 0.32609623 0.32676019 1 25 O
0.65034520 0.83019789 0.32233368 1 26 O
0.98619328 0.33078927 0.32492735 1 27 O
0.98235756 0.83062895 0.32405701 1 28 O
0.31806877 0.33012250 0.32226976 1 29 O
0.32301293 0.82627079 0.32663865 1 30 O
0.48532438 0.08059868 0.32236671 1 31 O
0.48360817 0.57983607 0.32135909 1 32 O
0.15319955 0.08032915 0.32295122 1 33 O
0.15344514 0.58039224 0.32173023 1 34 O
0.81535076 0.08176400 0.32205899 1 35 O
0.81574983 0.57987990 0.32272419 1 36 O
0.81627352 0.41120865 0.31073503 2 37 Zn
0.81908712 0.91238023 0.30879375 2 38 Zn
0.14883117 0.41175306 0.30868351 2 39 Zn
0.15262093 0.91185262 0.31052861 2 40 Zn
0.48747838 0.41106931 0.30897999 2 41 Zn
0.48160643 0.91186106 0.30916256 2 42 Zn
0.65046033 0.16646772 0.30762091 2 43 Zn
0.65372619 0.66211905 0.30715545 2 44 Zn
0.31579498 0.16207527 0.30720410 2 45 Zn
0.31754835 0.66767236 0.30767366 2 46 Zn
0.98751321 0.16421555 0.30892615 2 47 Zn
0.98184116 0.66367697 0.30880223 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31920733 0.50147599 0.39480178 4 133 Al
0.64972146 0.00175748 0.39335149 4 134 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 -4.7811 D
Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.8870 -118089.7442 -118089.7442 0.0653 -4.2197
Dipole moment in unit cell = 0.0000 -0.0000 -3.0165 D
Electric field for dipole correction = 0.000000 0.000000 0.000834 Ry/Bohr/e
siesta: 2 -118089.9712 -118089.8114 -118089.8114 0.0379 -4.1925
Dipole moment in unit cell = 0.0000 -0.0000 -3.7601 D
Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e
siesta: 3 -118089.8767 -118089.8057 -118089.8057 0.0191 -4.2105
Dipole moment in unit cell = 0.0000 -0.0000 -4.0779 D
Electric field for dipole correction = 0.000000 0.000000 0.001127 Ry/Bohr/e
siesta: 4 -118089.8651 -118089.8200 -118089.8200 0.0113 -4.2091
Dipole moment in unit cell = 0.0000 -0.0000 -4.5252 D
Electric field for dipole correction = 0.000000 0.000000 0.001251 Ry/Bohr/e
siesta: 5 -118089.8585 -118089.8288 -118089.8288 0.0085 -4.1915
Dipole moment in unit cell = 0.0000 -0.0000 -4.3881 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 6 -118089.8556 -118089.8393 -118089.8393 0.0039 -4.2131
Dipole moment in unit cell = 0.0000 -0.0000 -4.3722 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 7 -118089.8553 -118089.8425 -118089.8425 0.0028 -4.2193
Dipole moment in unit cell = 0.0000 -0.0000 -4.3882 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 8 -118089.8548 -118089.8469 -118089.8469 0.0012 -4.2159
Dipole moment in unit cell = 0.0000 -0.0000 -4.3932 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 9 -118089.8548 -118089.8470 -118089.8470 0.0011 -4.2140
Dipole moment in unit cell = 0.0000 -0.0000 -4.3746 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 10 -118089.8547 -118089.8512 -118089.8512 0.0005 -4.2144
Dipole moment in unit cell = 0.0000 -0.0000 -4.3752 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 11 -118089.8547 -118089.8514 -118089.8514 0.0005 -4.2144
Dipole moment in unit cell = 0.0000 -0.0000 -4.3786 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8531
siesta: Atomic forces (eV/Ang):
1 0.143623 -0.087070 -0.132806
2 -0.647361 -0.435014 -0.374583
3 0.295805 -0.224506 -0.007458
4 -0.140135 0.228951 0.100720
5 -0.002839 -0.383512 -0.250763
6 0.104474 0.048837 0.231968
7 -0.100744 0.369309 0.066368
8 -0.092254 0.130571 -0.150224
9 -0.360670 -0.118556 -0.196911
10 -0.071850 -0.002153 0.112915
11 -0.240943 0.023879 0.095171
12 -0.017897 -0.140624 -0.108332
13 0.058216 -0.306058 -0.021209
14 0.059135 -0.274471 -0.049516
15 0.069515 -0.316952 0.095134
16 0.136682 -0.183443 0.081594
17 -0.072483 -0.124303 -0.025598
18 -0.143389 -0.085450 -0.056420
19 -0.235469 0.102036 -0.218395
20 0.128178 -0.049552 -0.024347
21 -0.122800 0.007572 -0.002520
22 0.066498 0.161028 -0.040190
23 0.169880 0.274464 0.027150
24 0.053814 -0.057599 -0.052610
25 0.015566 0.120638 0.113741
26 0.013175 -0.069596 -0.047122
27 0.031952 -0.006364 0.010686
28 0.007978 0.014431 0.170823
29 -0.008718 -0.068756 0.043059
30 0.014075 0.134904 0.123474
31 -0.037452 0.006045 -0.050921
32 -0.025854 0.062818 -0.023745
33 -0.003818 0.039595 0.178682
34 -0.003000 0.007642 0.018703
35 0.034686 -0.055682 -0.068230
36 0.015898 0.010689 0.187741
37 0.040902 0.059439 0.123776
38 0.023694 0.025228 -0.015054
39 -0.004164 0.021359 0.005470
40 -0.040619 -0.004998 0.181205
41 -0.031271 0.037448 -0.053467
42 -0.000362 0.020810 -0.070421
43 0.036215 0.127788 0.020596
44 0.007753 0.023480 0.182530
45 -0.022261 -0.029047 0.197571
46 0.042491 0.179864 -0.047506
47 0.037334 0.033091 -0.032814
48 -0.049803 0.030311 -0.003777
49 -0.108979 -0.135419 0.749881
50 -0.073485 0.010664 0.174381
51 0.050917 -0.026047 0.150893
52 0.123453 -0.099906 0.703063
53 0.046773 -0.061204 0.333136
54 -0.041423 -0.014084 0.424802
55 -0.063911 0.056291 0.415391
56 -0.076188 0.064079 0.106935
57 -0.015003 0.031348 0.519798
58 0.013077 0.010985 0.463673
59 0.089310 0.047593 0.136453
60 0.045048 0.069291 0.357256
61 0.107728 0.003006 -0.066673
62 0.091976 -0.059536 -0.011043
63 -0.014902 -0.014338 -0.155885
64 0.013480 0.000785 -0.119783
65 -0.084507 -0.067331 -0.022780
66 -0.097032 0.023658 -0.055510
67 -0.036779 0.011520 -0.232128
68 -0.110246 0.048877 -0.279501
69 -0.075005 -0.037802 -0.156341
70 0.068182 -0.044543 -0.134577
71 0.115033 0.073049 -0.283373
72 0.044981 0.005192 -0.228877
73 -0.021959 0.007970 0.040118
74 -0.018073 0.009453 0.018907
75 0.008157 0.008799 0.076857
76 -0.001811 0.004089 0.073270
77 0.018599 0.013163 0.023407
78 0.024711 -0.000500 0.030639
79 0.012523 -0.001187 0.096215
80 0.021937 -0.005849 0.068941
81 0.008655 0.004642 0.041352
82 -0.007474 0.009005 0.042275
83 -0.019100 -0.011827 0.074758
84 -0.012529 -0.000304 0.097580
85 0.004228 0.043953 0.064517
86 -0.002637 0.042378 0.069155
87 -0.019337 0.037177 0.044322
88 -0.017226 0.040899 0.043643
89 0.013033 0.040588 0.039761
90 0.016823 0.030935 0.048437
91 -0.016976 -0.012610 -0.133392
92 -0.011408 -0.022173 -0.130435
93 0.012142 -0.012102 -0.126899
94 0.017949 -0.025001 -0.140770
95 0.003899 -0.022439 -0.152245
96 -0.007057 -0.026360 -0.149829
97 0.004300 0.022973 0.174325
98 0.004363 0.020739 0.170485
99 -0.000893 0.021339 0.167203
100 0.000951 0.021073 0.164520
101 -0.002811 0.020633 0.173204
102 -0.003662 0.022593 0.172701
103 -0.000784 -0.020321 0.025444
104 -0.001459 -0.019107 0.027405
105 -0.001897 -0.019135 0.031352
106 0.000105 -0.017352 0.030212
107 0.003077 -0.019319 0.026882
108 0.002605 -0.017787 0.026527
109 0.000385 -0.167535 -0.176835
110 -0.000475 -0.165239 -0.176298
111 -0.003075 -0.168733 -0.173650
112 -0.002688 -0.165819 -0.173250
113 0.001618 -0.166889 -0.175286
114 0.002240 -0.167704 -0.172770
115 -0.000931 0.068528 -0.203807
116 -0.000395 0.067378 -0.203140
117 0.002488 0.068875 -0.205528
118 0.001374 0.066464 -0.208056
119 -0.001862 0.066805 -0.208506
120 -0.002849 0.067665 -0.205496
121 -0.000241 0.066444 -0.341133
122 -0.000008 0.066783 -0.339114
123 -0.000718 0.067101 -0.336463
124 -0.000638 0.067634 -0.336341
125 0.000875 0.065717 -0.349640
126 0.000869 0.065268 -0.351310
127 -0.000042 -0.029736 -0.204460
128 0.000042 -0.030034 -0.207017
129 -0.000040 -0.030776 -0.209483
130 -0.000145 -0.030685 -0.209210
131 0.000099 -0.028825 -0.196155
132 0.000034 -0.028609 -0.195487
133 0.171513 0.473919 -0.024276
134 0.746453 0.667129 0.573131
----------------------------------------
Tot 0.068727 0.108802 -0.625414
----------------------------------------
Max 0.749881
Res 0.151652 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.746453 constrained
Stress-tensor-Voigt (kbar): -18.98 -18.36 -9.13 -0.12 -0.87 -0.13
(Free)E + p*V (eV/cell) -118038.6000
Target enthalpy (eV/cell) -118089.8531
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.813 -0.020 1.745 1.729 1.743 -0.097 -0.084 -0.102
0.006 0.005 0.004 0.006 0.008
2 6.763 1.814 -0.019 1.739 1.734 1.748 -0.096 -0.082 -0.104
0.007 0.005 0.004 0.007 0.008
3 6.781 1.855 -0.034 1.666 1.882 1.676 -0.078 -0.140 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.787 1.851 -0.033 1.664 1.895 1.678 -0.079 -0.141 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.739 1.807 -0.014 1.702 1.735 1.748 -0.094 -0.083 -0.090
0.008 0.007 0.004 0.004 0.006
6 6.782 1.866 -0.038 1.666 1.850 1.693 -0.074 -0.133 -0.082
0.006 0.007 0.006 0.007 0.006
7 6.794 1.840 -0.030 1.703 1.928 1.630 -0.084 -0.148 -0.072
0.007 0.006 0.004 0.006 0.005
8 6.754 1.817 -0.019 1.735 1.734 1.733 -0.093 -0.083 -0.100
0.007 0.005 0.004 0.007 0.008
9 6.767 1.820 -0.023 1.748 1.723 1.753 -0.096 -0.083 -0.106
0.007 0.005 0.004 0.007 0.008
10 6.793 1.839 -0.030 1.693 1.936 1.634 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.775 1.872 -0.039 1.674 1.831 1.689 -0.075 -0.130 -0.080
0.006 0.007 0.007 0.007 0.006
12 6.745 1.807 -0.015 1.713 1.727 1.759 -0.098 -0.082 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.782 1.857 -0.038 1.764 1.708 1.761 -0.101 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.786 1.733 1.771 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.795 1.858 -0.040 1.762 1.747 1.741 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.858 -0.041 1.759 1.756 1.741 -0.101 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.760 1.711 1.764 -0.100 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.816 1.858 -0.044 1.775 1.723 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.107 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.798 1.858 -0.041 1.743 1.774 1.734 -0.097 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.775 1.736 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.821 1.860 -0.045 1.777 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
36 6.800 1.858 -0.041 1.741 1.778 1.736 -0.097 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.763 1.754 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.764 1.754 1.758 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.042 1.773 1.755 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.772 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.827 1.855 -0.043 1.770 1.753 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.832 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.764 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 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.187 0.397 0.197 1.971 1.983 1.975 1.982 1.975 0.007
0.005 0.009 0.006 0.008 0.212 0.234 0.226
14 11.164 0.303 0.293 1.982 1.971 1.969 1.981 1.967 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.970 0.006
0.005 0.008 0.005 0.006 0.236 0.236 0.217
16 11.190 0.378 0.212 1.975 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.233 0.234 0.216
17 11.166 0.301 0.295 1.982 1.971 1.968 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.210
18 11.185 0.405 0.191 1.971 1.983 1.975 1.983 1.975 0.007
0.006 0.009 0.006 0.008 0.211 0.232 0.223
19 11.174 0.308 0.299 1.971 1.977 1.968 1.972 1.977 0.004
0.007 0.008 0.007 0.005 0.214 0.235 0.222
20 11.170 0.306 0.296 1.972 1.977 1.967 1.973 1.978 0.004
0.007 0.008 0.007 0.005 0.216 0.233 0.222
21 11.205 0.364 0.225 1.973 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.238 0.234 0.233
22 11.165 0.319 0.283 1.970 1.979 1.969 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.211 0.232 0.219
23 11.169 0.322 0.285 1.971 1.979 1.969 1.973 1.978 0.004
0.007 0.008 0.007 0.006 0.210 0.232 0.220
24 11.201 0.357 0.229 1.972 1.980 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.238 0.234 0.235
37 11.225 0.425 0.190 1.978 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.177 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.178 0.347 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
40 11.219 0.419 0.192 1.978 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.230
41 11.185 0.356 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
42 11.190 0.364 0.221 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.188 0.363 0.221 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.006 0.005 0.230 0.230 0.231
44 11.182 0.341 0.234 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.232 0.234
45 11.187 0.347 0.232 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.232 0.234
46 11.183 0.358 0.223 1.977 1.978 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
47 11.206 0.384 0.212 1.976 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.233
48 11.200 0.377 0.215 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.232
61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.166 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
66 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 0.230 0.229 0.232
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.180 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.231 0.229
70 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.181 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.230
72 11.169 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 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.320 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
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.510 0.035 0.217 0.240 0.216 0.110 0.072 0.106
0.141 0.106 0.075 0.103 0.141
134 2.098 0.493 0.036 0.206 0.248 0.208 0.121 0.077 0.113
0.149 0.114 0.073 0.110 0.149
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 335 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.46522818 0.42454656 0.38344942 1 1 O
0.50367718 0.92632941 0.38389657 1 2 O
0.98969480 0.17272955 0.37927522 1 3 O
0.97876912 0.66999542 0.37808349 1 4 O
0.64871835 0.15336344 0.38432328 1 5 O
0.65016409 0.66458010 0.37945785 1 6 O
0.81531882 0.41192468 0.37886643 1 7 O
0.79962305 0.92940902 0.38240045 1 8 O
0.17208817 0.42970608 0.38331432 1 9 O
0.15502402 0.91314796 0.37786295 1 10 O
0.31744417 0.16712749 0.38091508 1 11 O
0.32061267 0.64985105 0.38334734 1 12 O
0.64884547 0.33217593 0.37045980 2 13 Zn
0.65394672 0.81709838 0.36277554 2 14 Zn
0.98500929 0.33808221 0.36855183 2 15 Zn
0.98391781 0.83705262 0.36778813 2 16 Zn
0.31411290 0.31668896 0.36277940 2 17 Zn
0.32078955 0.82908857 0.37035627 2 18 Zn
0.46525475 0.09373160 0.36273077 2 19 Zn
0.50322992 0.58836806 0.36147738 2 20 Zn
0.15170026 0.08048965 0.36816248 2 21 Zn
0.12946077 0.59112011 0.36200890 2 22 Zn
0.83851867 0.09725639 0.36225533 2 23 Zn
0.81693675 0.57895232 0.36794040 2 24 Zn
0.64567393 0.32611911 0.32672442 1 25 O
0.65035585 0.83019155 0.32233461 1 26 O
0.98620263 0.33077075 0.32491245 1 27 O
0.98239982 0.83060554 0.32402562 1 28 O
0.31805943 0.33016246 0.32227362 1 29 O
0.32291944 0.82626286 0.32660534 1 30 O
0.48531834 0.08061314 0.32238774 1 31 O
0.48355424 0.57980845 0.32138181 1 32 O
0.15312733 0.08034858 0.32295437 1 33 O
0.15344973 0.58034779 0.32173519 1 34 O
0.81538276 0.08178742 0.32204587 1 35 O
0.81582537 0.57981876 0.32272996 1 36 O
0.81627457 0.41124044 0.31069414 2 37 Zn
0.81907779 0.91236920 0.30878356 2 38 Zn
0.14883610 0.41178739 0.30867741 2 39 Zn
0.15259680 0.91183370 0.31049030 2 40 Zn
0.48747881 0.41109582 0.30896169 2 41 Zn
0.48160673 0.91185938 0.30914310 2 42 Zn
0.65044921 0.16638129 0.30760692 2 43 Zn
0.65371065 0.66215462 0.30718003 2 44 Zn
0.31584297 0.16203259 0.30722402 2 45 Zn
0.31756221 0.66754007 0.30765722 2 46 Zn
0.98748032 0.16419879 0.30892064 2 47 Zn
0.98184675 0.66368408 0.30879593 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31923777 0.50158040 0.39482265 4 133 Al
0.65002165 0.00186754 0.39345456 4 134 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 -4.3403 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 -118089.8565 -118089.8614 -118089.8614 0.0070 -4.2136
Dipole moment in unit cell = 0.0000 -0.0000 -4.5997 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 2 -118089.8560 -118089.8539 -118089.8539 0.0039 -4.2043
Dipole moment in unit cell = 0.0000 -0.0000 -4.4592 D
Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e
siesta: 3 -118089.8555 -118089.8581 -118089.8581 0.0028 -4.2094
Dipole moment in unit cell = 0.0000 -0.0000 -4.3873 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 4 -118089.8560 -118089.8568 -118089.8568 0.0010 -4.2153
Dipole moment in unit cell = 0.0000 -0.0000 -4.3871 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 5 -118089.8559 -118089.8565 -118089.8565 0.0009 -4.2152
Dipole moment in unit cell = 0.0000 -0.0000 -4.3961 D
Electric field for dipole correction = 0.000000 0.000000 0.001215 Ry/Bohr/e
siesta: 6 -118089.8559 -118089.8559 -118089.8559 0.0004 -4.2124
Dipole moment in unit cell = 0.0000 -0.0000 -4.3930 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8559
siesta: Atomic forces (eV/Ang):
1 0.156730 -0.096667 -0.139497
2 -0.495514 -0.354360 -0.336928
3 0.278783 -0.207809 -0.011545
4 -0.149972 0.224273 0.103749
5 0.002114 -0.382130 -0.247175
6 0.113763 0.040455 0.217834
7 -0.084408 0.339413 0.063792
8 -0.108993 0.136289 -0.143906
9 -0.349112 -0.116675 -0.196866
10 -0.058000 -0.014679 0.107680
11 -0.213182 0.009762 0.080957
12 -0.015850 -0.070456 -0.122912
13 0.052611 -0.283214 -0.030537
14 0.048830 -0.271811 -0.031041
15 0.059937 -0.279558 0.092186
16 0.126538 -0.152486 0.127731
17 -0.068405 -0.113367 -0.013329
18 -0.157770 -0.072708 -0.045711
19 -0.298649 0.101782 -0.193192
20 0.179566 -0.038297 -0.028936
21 -0.114908 -0.017335 0.003080
22 0.004394 0.146762 -0.041986
23 0.248503 0.263320 0.010210
24 0.042293 -0.035321 -0.034807
25 0.012792 0.111766 0.110881
26 0.009668 -0.060059 -0.062312
27 0.028225 -0.003451 0.006799
28 0.001783 0.017251 0.164378
29 -0.003579 -0.069770 0.028418
30 0.019317 0.125308 0.114438
31 -0.030732 -0.001657 -0.062293
32 -0.021100 0.065021 -0.035954
33 0.003819 0.032040 0.165297
34 -0.000120 0.016274 0.010350
35 0.026422 -0.060524 -0.056700
36 0.005986 0.021744 0.174498
37 0.049658 0.053333 0.126971
38 0.024885 0.029767 -0.008843
39 -0.006065 0.009367 0.012341
40 -0.037118 0.008071 0.177427
41 -0.039170 0.034899 -0.042995
42 -0.001710 0.020344 -0.049207
43 0.036127 0.121282 0.026251
44 0.007200 0.006334 0.171348
45 -0.034328 -0.010353 0.191661
46 0.038926 0.170777 -0.041009
47 0.038364 0.035871 -0.030161
48 -0.047424 0.020108 0.000368
49 -0.109552 -0.135031 0.741879
50 -0.073708 0.010756 0.170156
51 0.051030 -0.024778 0.146407
52 0.123838 -0.100050 0.695434
53 0.047368 -0.060016 0.327174
54 -0.041638 -0.013641 0.420386
55 -0.064524 0.056331 0.410019
56 -0.076773 0.063282 0.116160
57 -0.015964 0.031022 0.515210
58 0.013722 0.010937 0.460852
59 0.090361 0.046364 0.143021
60 0.045388 0.069594 0.351623
61 0.109059 0.003671 -0.067149
62 0.091074 -0.057594 -0.011055
63 -0.016548 -0.012259 -0.157064
64 0.015203 0.001535 -0.120956
65 -0.084054 -0.064287 -0.022306
66 -0.097986 0.022766 -0.056509
67 -0.038101 0.009720 -0.231497
68 -0.110180 0.048039 -0.281195
69 -0.073140 -0.039291 -0.156464
70 0.067003 -0.045466 -0.135783
71 0.114458 0.072185 -0.284757
72 0.046124 0.003379 -0.229604
73 -0.022242 0.007795 0.040002
74 -0.018108 0.009284 0.018988
75 0.008374 0.008419 0.076869
76 -0.001949 0.004087 0.073368
77 0.018659 0.012679 0.023143
78 0.024871 -0.000262 0.030600
79 0.012794 -0.000970 0.096004
80 0.022020 -0.005872 0.069876
81 0.008386 0.004856 0.041324
82 -0.007339 0.009079 0.042655
83 -0.019090 -0.011739 0.075410
84 -0.012783 -0.000134 0.097810
85 0.004277 0.043940 0.064747
86 -0.002604 0.042237 0.069129
87 -0.019464 0.037249 0.044609
88 -0.017300 0.040599 0.043385
89 0.013103 0.040405 0.039621
90 0.016865 0.030861 0.048545
91 -0.016960 -0.012684 -0.133350
92 -0.011574 -0.021848 -0.130758
93 0.012366 -0.012093 -0.127160
94 0.017934 -0.024812 -0.140915
95 0.003663 -0.022446 -0.152447
96 -0.006872 -0.026135 -0.150194
97 0.004357 0.022985 0.174291
98 0.004401 0.020828 0.170565
99 -0.000913 0.021348 0.167138
100 0.000936 0.021125 0.164536
101 -0.002853 0.020681 0.173229
102 -0.003669 0.022646 0.172747
103 -0.000823 -0.020337 0.025428
104 -0.001450 -0.019199 0.027424
105 -0.001862 -0.019165 0.031382
106 0.000090 -0.017435 0.030298
107 0.003084 -0.019322 0.026845
108 0.002651 -0.017898 0.026566
109 0.000369 -0.167482 -0.176933
110 -0.000469 -0.165254 -0.176418
111 -0.003087 -0.168675 -0.173704
112 -0.002705 -0.165853 -0.173348
113 0.001646 -0.166852 -0.175357
114 0.002250 -0.167710 -0.172869
115 -0.000917 0.068513 -0.203851
116 -0.000400 0.067369 -0.203222
117 0.002496 0.068869 -0.205626
118 0.001396 0.066458 -0.208149
119 -0.001885 0.066791 -0.208558
120 -0.002863 0.067662 -0.205621
121 -0.000235 0.066514 -0.340737
122 -0.000009 0.066863 -0.338722
123 -0.000726 0.067174 -0.336069
124 -0.000645 0.067709 -0.335953
125 0.000874 0.065790 -0.349260
126 0.000878 0.065347 -0.350911
127 -0.000042 -0.029802 -0.204950
128 0.000042 -0.030101 -0.207505
129 -0.000041 -0.030843 -0.209976
130 -0.000145 -0.030753 -0.209700
131 0.000099 -0.028892 -0.196648
132 0.000034 -0.028677 -0.195978
133 0.149841 0.401126 0.006405
134 0.615782 0.566288 0.526019
----------------------------------------
Tot 0.066102 0.106427 -0.651150
----------------------------------------
Max 0.741879
Res 0.144581 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.615782 constrained
Stress-tensor-Voigt (kbar): -18.91 -18.37 -9.20 -0.10 -0.83 -0.11
(Free)E + p*V (eV/cell) -118038.5944
Target enthalpy (eV/cell) -118089.8559
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.813 -0.020 1.745 1.729 1.743 -0.097 -0.084 -0.102
0.006 0.005 0.004 0.006 0.008
2 6.759 1.813 -0.019 1.738 1.733 1.745 -0.095 -0.082 -0.103
0.006 0.005 0.004 0.006 0.008
3 6.781 1.855 -0.034 1.667 1.883 1.676 -0.078 -0.140 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.787 1.851 -0.033 1.664 1.895 1.678 -0.079 -0.142 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.739 1.807 -0.014 1.703 1.734 1.748 -0.095 -0.083 -0.090
0.008 0.007 0.004 0.004 0.006
6 6.782 1.866 -0.038 1.666 1.852 1.693 -0.074 -0.133 -0.082
0.006 0.007 0.006 0.007 0.006
7 6.793 1.841 -0.030 1.702 1.928 1.630 -0.084 -0.148 -0.072
0.007 0.006 0.004 0.006 0.005
8 6.752 1.817 -0.019 1.735 1.733 1.732 -0.093 -0.082 -0.100
0.007 0.005 0.004 0.007 0.008
9 6.766 1.820 -0.022 1.748 1.722 1.752 -0.096 -0.083 -0.106
0.007 0.005 0.004 0.007 0.008
10 6.793 1.839 -0.030 1.693 1.935 1.634 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.775 1.872 -0.039 1.674 1.831 1.688 -0.075 -0.130 -0.080
0.006 0.007 0.007 0.007 0.006
12 6.746 1.807 -0.016 1.716 1.727 1.759 -0.099 -0.082 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.783 1.857 -0.038 1.764 1.708 1.761 -0.101 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.824 1.858 -0.045 1.786 1.733 1.771 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.795 1.858 -0.040 1.762 1.747 1.742 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.801 1.858 -0.041 1.760 1.756 1.742 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.787 1.730 1.770 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.761 1.710 1.764 -0.100 -0.099 -0.102
0.006 0.006 0.006 0.007 0.006
31 6.816 1.858 -0.044 1.775 1.723 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.824 1.860 -0.046 1.776 1.730 1.785 -0.107 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.798 1.858 -0.041 1.743 1.774 1.734 -0.097 -0.110 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.775 1.736 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.821 1.860 -0.045 1.777 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
36 6.800 1.858 -0.041 1.741 1.778 1.736 -0.097 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.763 1.754 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.831 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.831 1.854 -0.043 1.774 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.764 1.754 1.759 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.042 1.773 1.755 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.772 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.827 1.855 -0.043 1.770 1.753 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.760 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.832 1.856 -0.044 1.772 1.760 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.769 1.755 1.773 -0.106 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.764 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 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.188 0.398 0.197 1.971 1.983 1.975 1.982 1.975 0.007
0.005 0.009 0.006 0.008 0.212 0.234 0.226
14 11.164 0.303 0.293 1.982 1.971 1.969 1.981 1.967 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.190 0.368 0.220 1.974 1.982 1.975 1.981 1.970 0.006
0.005 0.008 0.005 0.006 0.236 0.236 0.217
16 11.190 0.378 0.212 1.975 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.233 0.234 0.216
17 11.167 0.302 0.294 1.982 1.971 1.968 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.210
18 11.185 0.405 0.191 1.971 1.983 1.975 1.983 1.975 0.007
0.006 0.009 0.006 0.008 0.211 0.232 0.223
19 11.174 0.308 0.298 1.971 1.977 1.968 1.972 1.977 0.004
0.007 0.008 0.007 0.005 0.214 0.235 0.222
20 11.170 0.306 0.296 1.972 1.977 1.967 1.973 1.978 0.004
0.007 0.008 0.007 0.005 0.216 0.233 0.222
21 11.204 0.364 0.225 1.973 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.238 0.234 0.233
22 11.165 0.319 0.283 1.970 1.979 1.969 1.974 1.978 0.004
0.007 0.008 0.007 0.005 0.211 0.232 0.219
23 11.169 0.322 0.285 1.971 1.979 1.969 1.973 1.978 0.004
0.007 0.008 0.007 0.006 0.210 0.232 0.220
24 11.201 0.357 0.228 1.972 1.980 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.238 0.234 0.235
37 11.224 0.424 0.190 1.978 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.177 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.178 0.347 0.229 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.232
40 11.219 0.419 0.192 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.185 0.356 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.231
42 11.190 0.364 0.220 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.188 0.363 0.221 1.977 1.979 1.973 1.978 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.231
44 11.182 0.342 0.234 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.232 0.234
45 11.187 0.347 0.232 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.232 0.234
46 11.183 0.358 0.223 1.977 1.978 1.973 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
47 11.205 0.383 0.212 1.976 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.233
48 11.200 0.377 0.215 1.976 1.980 1.976 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.232
61 11.165 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.166 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.231 0.231
64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.171 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
66 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 0.230 0.229 0.232
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.180 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.231 0.229
70 11.175 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.180 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.230
72 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 0.230 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.320 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
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.508 0.035 0.217 0.240 0.216 0.110 0.072 0.106
0.141 0.106 0.075 0.103 0.140
134 2.102 0.498 0.036 0.207 0.248 0.209 0.121 0.077 0.114
0.148 0.114 0.073 0.110 0.148
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0283
* Maximum dynamic memory allocated = 335 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.46636162 0.42333061 0.38306358 1 1 O
0.50265247 0.92492563 0.38343477 1 2 O
0.99245263 0.17270569 0.37942774 1 3 O
0.97609270 0.67182371 0.37856801 1 4 O
0.64875848 0.15092752 0.38376679 1 5 O
0.65138518 0.66404485 0.38021956 1 6 O
0.81520209 0.41288625 0.37912348 1 7 O
0.79802344 0.93004993 0.38212556 1 8 O
0.16997051 0.42919915 0.38283628 1 9 O
0.15535804 0.91220437 0.37819618 1 10 O
0.31625282 0.16651429 0.38132807 1 11 O
0.32095290 0.65035574 0.38269441 1 12 O
0.64876440 0.33012689 0.37103810 2 13 Zn
0.65434534 0.81396205 0.36282609 2 14 Zn
0.98567018 0.33775141 0.36884222 2 15 Zn
0.98363097 0.83753234 0.36857536 2 16 Zn
0.31325405 0.31518466 0.36284219 2 17 Zn
0.32057172 0.82869664 0.37102331 2 18 Zn
0.46044851 0.09434749 0.36231727 2 19 Zn
0.50693821 0.58804230 0.36129493 2 20 Zn
0.15112728 0.07903896 0.36844554 2 21 Zn
0.12637014 0.59245007 0.36189185 2 22 Zn
0.84364932 0.09805921 0.36211559 2 23 Zn
0.81681375 0.57861302 0.36816448 2 24 Zn
0.64543998 0.32657725 0.32710752 1 25 O
0.65034511 0.82990516 0.32224872 1 26 O
0.98631819 0.33087684 0.32502173 1 27 O
0.98212581 0.83085810 0.32444756 1 28 O
0.31809982 0.32951027 0.32228386 1 29 O
0.32367271 0.82700322 0.32697641 1 30 O
0.48516464 0.08050651 0.32216619 1 31 O
0.48378471 0.58035127 0.32118250 1 32 O
0.15363897 0.08039302 0.32314434 1 33 O
0.15341794 0.58073701 0.32171492 1 34 O
0.81533401 0.08129760 0.32206196 1 35 O
0.81535334 0.58035060 0.32291401 1 36 O
0.81658172 0.41131817 0.31113237 2 37 Zn
0.81929824 0.91260676 0.30884105 2 38 Zn
0.14876444 0.41160703 0.30873438 2 39 Zn
0.15252474 0.91200565 0.31097563 2 40 Zn
0.48722801 0.41110815 0.30903026 2 41 Zn
0.48159388 0.91198221 0.30921161 2 42 Zn
0.65075290 0.16762944 0.30773489 2 43 Zn
0.65386108 0.66194924 0.30723310 2 44 Zn
0.31530179 0.16226395 0.30733451 2 45 Zn
0.31771502 0.66936902 0.30771581 2 46 Zn
0.98794513 0.16450854 0.30891927 2 47 Zn
0.98150886 0.66374632 0.30883892 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31998061 0.50307418 0.39468995 4 133 Al
0.65189259 0.00422848 0.39343101 4 134 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 -3.2159 D
Electric field for dipole correction = 0.000000 0.000000 0.000889 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9911 -118089.7076 -118089.7076 0.0636 -4.1934
Dipole moment in unit cell = 0.0000 -0.0000 -7.1068 D
Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e
siesta: 2 -118090.1370 -118089.8502 -118089.8502 0.0425 -4.0079
Dipole moment in unit cell = 0.0000 -0.0000 -4.9111 D
Electric field for dipole correction = 0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 3 -118089.9591 -118089.8027 -118089.8027 0.0199 -4.1580
Dipole moment in unit cell = 0.0000 -0.0000 -4.8587 D
Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 4 -118089.9570 -118089.8176 -118089.8176 0.0170 -4.1670
Dipole moment in unit cell = 0.0000 -0.0000 -4.1832 D
Electric field for dipole correction = 0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 5 -118089.9534 -118089.9015 -118089.9015 0.0096 -4.2227
Dipole moment in unit cell = 0.0000 -0.0000 -4.0795 D
Electric field for dipole correction = 0.000000 0.000000 0.001128 Ry/Bohr/e
siesta: 6 -118089.9501 -118089.9213 -118089.9213 0.0045 -4.2208
Dipole moment in unit cell = 0.0000 -0.0000 -4.1421 D
Electric field for dipole correction = 0.000000 0.000000 0.001145 Ry/Bohr/e
siesta: 7 -118089.9491 -118089.9332 -118089.9332 0.0033 -4.2191
Dipole moment in unit cell = 0.0000 -0.0000 -4.1272 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 8 -118089.9486 -118089.9396 -118089.9396 0.0014 -4.2151
Dipole moment in unit cell = 0.0000 -0.0000 -4.1283 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 9 -118089.9486 -118089.9404 -118089.9404 0.0013 -4.2152
Dipole moment in unit cell = 0.0000 -0.0000 -4.1298 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 10 -118089.9485 -118089.9449 -118089.9449 0.0006 -4.2171
Dipole moment in unit cell = 0.0000 -0.0000 -4.1288 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: 11 -118089.9486 -118089.9452 -118089.9452 0.0005 -4.2170
Dipole moment in unit cell = 0.0000 -0.0000 -4.1299 D
Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: 12 -118089.9486 -118089.9469 -118089.9469 0.0002 -4.2160
Dipole moment in unit cell = 0.0000 -0.0000 -4.1274 D
Electric field for dipole correction = 0.000000 0.000000 0.001141 Ry/Bohr/e
siesta: E_KS(eV) = -118089.9475
siesta: Atomic forces (eV/Ang):
1 -0.255461 0.147363 -0.011866
2 0.275559 0.119586 -0.139833
3 0.209596 -0.055035 0.191252
4 0.087374 -0.085192 0.058731
5 0.001223 0.607415 -0.331127
6 -0.057067 -0.113021 0.264124
7 -0.051799 -0.039056 0.035106
8 0.289413 -0.002751 -0.156169
9 0.339475 0.290625 0.021309
10 -0.164232 0.121059 0.137459
11 -0.258061 0.077968 0.225405
12 0.007302 -0.239868 -0.040588
13 0.192126 -0.218218 0.103207
14 -0.037431 -0.046856 -0.049615
15 -0.113906 -0.047462 0.177358
16 0.032629 -0.068939 -0.022269
17 -0.137642 -0.061051 -0.003173
18 0.071376 0.003085 0.031275
19 0.402589 -0.247057 -0.284102
20 -0.173354 -0.077880 -0.015412
21 0.137763 0.040647 -0.023638
22 0.035566 0.267942 0.029891
23 -0.143124 -0.076271 -0.163865
24 0.074999 0.043703 -0.116006
25 0.020567 0.121943 0.120850
26 0.042078 -0.073378 0.047460
27 0.026782 -0.056975 0.083453
28 0.033128 -0.028904 0.130407
29 -0.025023 0.013055 0.096069
30 -0.051057 0.124185 0.107955
31 -0.005906 0.106971 -0.018582
32 -0.066918 0.004926 0.091730
33 -0.097249 0.066621 0.243255
34 0.001758 0.001172 0.027531
35 0.090042 0.093674 -0.018928
36 0.088708 -0.060112 0.229475
37 -0.058122 0.078071 -0.021381
38 -0.002078 -0.089440 -0.014141
39 0.043165 0.105088 -0.010207
40 -0.026640 -0.104669 0.070619
41 -0.020371 0.042335 -0.066188
42 0.035126 -0.035451 -0.089993
43 0.004746 0.208384 -0.005068
44 0.003757 0.114056 0.014762
45 0.054487 -0.096873 -0.014699
46 -0.013149 0.188896 -0.031886
47 0.018278 -0.011643 -0.072521
48 -0.051951 0.106976 -0.036827
49 -0.103426 -0.136270 0.841689
50 -0.065523 0.012785 0.194310
51 0.049205 -0.031546 0.194748
52 0.117351 -0.098440 0.797813
53 0.044077 -0.069419 0.370447
54 -0.041975 -0.019239 0.432427
55 -0.055620 0.065564 0.468253
56 -0.067696 0.053560 0.125031
57 -0.006921 0.036569 0.553311
58 0.006834 0.008327 0.498917
59 0.074771 0.052844 0.184350
60 0.041417 0.069815 0.384652
61 0.097374 -0.005444 -0.063993
62 0.079613 -0.064718 -0.011242
63 -0.019925 -0.019469 -0.138806
64 0.021438 0.008273 -0.110850
65 -0.068591 -0.087989 -0.023677
66 -0.092594 0.028779 -0.049662
67 -0.032935 0.000481 -0.234132
68 -0.118102 0.065314 -0.273555
69 -0.088637 -0.026119 -0.159657
70 0.080065 -0.030701 -0.128124
71 0.124637 0.077155 -0.281744
72 0.040477 0.001819 -0.214974
73 -0.020413 0.010407 0.042960
74 -0.015775 0.008968 0.015615
75 0.009279 0.010806 0.074875
76 -0.003899 0.002238 0.073216
77 0.015962 0.016414 0.020472
78 0.024442 -0.001952 0.034980
79 0.011609 0.000866 0.097190
80 0.022143 -0.007455 0.063277
81 0.010272 0.003349 0.043923
82 -0.008651 0.007210 0.039124
83 -0.019816 -0.011713 0.073522
84 -0.011467 0.000329 0.093602
85 0.005765 0.042408 0.062215
86 -0.004764 0.044173 0.068408
87 -0.019307 0.035365 0.045989
88 -0.015747 0.043947 0.043553
89 0.011463 0.040458 0.040012
90 0.017475 0.032290 0.050843
91 -0.016399 -0.013208 -0.134975
92 -0.010571 -0.022934 -0.127511
93 0.010837 -0.010581 -0.126037
94 0.017519 -0.027427 -0.139880
95 0.004631 -0.022048 -0.152728
96 -0.007467 -0.027450 -0.147640
97 0.004248 0.023500 0.174118
98 0.004059 0.020012 0.170255
99 -0.001193 0.021829 0.167378
100 0.001344 0.020551 0.164281
101 -0.002515 0.020849 0.173141
102 -0.003761 0.022155 0.172120
103 -0.000521 -0.020672 0.025512
104 -0.001344 -0.018694 0.027043
105 -0.002035 -0.019334 0.031367
106 0.000165 -0.017118 0.029282
107 0.002953 -0.019419 0.027669
108 0.002422 -0.017579 0.025678
109 0.000329 -0.167998 -0.176686
110 -0.000347 -0.164897 -0.176259
111 -0.002917 -0.169215 -0.173461
112 -0.002662 -0.165218 -0.173530
113 0.001518 -0.167174 -0.175479
114 0.002083 -0.167362 -0.172548
115 -0.001135 0.068318 -0.204042
116 -0.000268 0.067628 -0.202932
117 0.002450 0.068739 -0.205516
118 0.001192 0.066619 -0.207706
119 -0.001618 0.066484 -0.208569
120 -0.002792 0.068021 -0.205155
121 -0.000245 0.066595 -0.340798
122 -0.000050 0.066735 -0.338834
123 -0.000695 0.067234 -0.336124
124 -0.000586 0.067645 -0.336004
125 0.000829 0.065955 -0.349234
126 0.000859 0.065171 -0.351023
127 -0.000033 -0.029806 -0.204886
128 0.000029 -0.030104 -0.207451
129 -0.000044 -0.030842 -0.209920
130 -0.000138 -0.030742 -0.209637
131 0.000093 -0.028875 -0.196574
132 0.000041 -0.028673 -0.195933
133 -0.131496 -0.121827 -0.467832
134 -0.465014 -0.644303 0.176759
----------------------------------------
Tot 0.234708 0.080224 -0.370391
----------------------------------------
Max 0.841689
Res 0.147596 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.644303 constrained
Stress-tensor-Voigt (kbar): -18.25 -18.78 -8.43 0.19 -0.60 0.12
(Free)E + p*V (eV/cell) -118039.8138
Target enthalpy (eV/cell) -118089.9475
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.812 -0.018 1.740 1.731 1.732 -0.095 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.740 1.808 -0.015 1.730 1.739 1.723 -0.093 -0.084 -0.095
0.006 0.004 0.003 0.006 0.007
3 6.787 1.855 -0.035 1.668 1.883 1.680 -0.078 -0.139 -0.077
0.006 0.007 0.005 0.006 0.006
4 6.787 1.852 -0.034 1.662 1.893 1.682 -0.078 -0.141 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.017 1.737 1.737 1.750 -0.105 -0.082 -0.092
0.008 0.007 0.003 0.004 0.006
6 6.781 1.870 -0.040 1.669 1.837 1.697 -0.074 -0.131 -0.082
0.006 0.007 0.007 0.007 0.007
7 6.791 1.841 -0.030 1.697 1.928 1.634 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.764 1.816 -0.021 1.740 1.736 1.746 -0.095 -0.083 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.750 1.817 -0.020 1.741 1.726 1.732 -0.094 -0.083 -0.099
0.007 0.005 0.004 0.006 0.008
10 6.798 1.838 -0.030 1.695 1.937 1.638 -0.083 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.775 1.875 -0.041 1.675 1.823 1.692 -0.075 -0.128 -0.080
0.006 0.007 0.007 0.008 0.006
12 6.748 1.808 -0.016 1.715 1.728 1.758 -0.098 -0.081 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.781 1.857 -0.038 1.763 1.708 1.760 -0.101 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.822 1.858 -0.045 1.783 1.734 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.040 1.761 1.749 1.741 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.857 -0.040 1.757 1.754 1.739 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.786 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.759 1.713 1.763 -0.099 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.818 1.859 -0.045 1.775 1.724 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.799 1.858 -0.041 1.743 1.774 1.736 -0.097 -0.110 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.822 1.860 -0.046 1.774 1.735 1.779 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.820 1.860 -0.045 1.776 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.801 1.858 -0.041 1.742 1.777 1.736 -0.097 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.761 1.753 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.040 1.761 1.754 1.756 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.771 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.770 1.752 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.771 1.762 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.758 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.760 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.188 0.400 0.194 1.971 1.983 1.975 1.982 1.975 0.007
0.005 0.008 0.006 0.008 0.213 0.233 0.226
14 11.165 0.305 0.291 1.981 1.971 1.969 1.981 1.968 0.005
0.007 0.008 0.006 0.003 0.225 0.235 0.209
15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.006 0.235 0.236 0.219
16 11.189 0.375 0.214 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.217
17 11.168 0.300 0.296 1.981 1.971 1.968 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.211
18 11.179 0.396 0.194 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.008 0.006 0.008 0.212 0.232 0.225
19 11.176 0.311 0.299 1.972 1.977 1.968 1.971 1.978 0.004
0.007 0.008 0.007 0.005 0.216 0.235 0.219
20 11.172 0.308 0.297 1.973 1.977 1.967 1.972 1.979 0.004
0.007 0.008 0.007 0.005 0.216 0.233 0.220
21 11.202 0.354 0.232 1.973 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.239 0.235 0.233
22 11.169 0.326 0.280 1.971 1.979 1.969 1.973 1.979 0.004
0.007 0.008 0.007 0.005 0.211 0.232 0.218
23 11.167 0.320 0.288 1.970 1.979 1.969 1.972 1.978 0.004
0.007 0.008 0.007 0.006 0.210 0.232 0.217
24 11.200 0.349 0.234 1.972 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.006 0.239 0.236 0.235
37 11.228 0.430 0.187 1.978 1.981 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.177 0.350 0.226 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.178 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
40 11.224 0.426 0.189 1.977 1.980 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.186 0.358 0.224 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.230
42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.189 0.368 0.218 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.229 0.229 0.231
44 11.180 0.335 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.233 0.233
45 11.185 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.233 0.235
46 11.184 0.361 0.221 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.229 0.229
47 11.209 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.233
48 11.203 0.380 0.214 1.977 1.980 1.975 1.980 1.977 0.006
0.005 0.007 0.005 0.006 0.231 0.230 0.232
61 11.164 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.165 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.231
64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
66 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 0.229 0.228 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.229
70 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.181 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 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 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.320 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
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.094 0.539 0.033 0.216 0.241 0.219 0.110 0.070 0.110
0.140 0.105 0.073 0.100 0.138
134 2.082 0.493 0.036 0.206 0.249 0.213 0.112 0.073 0.114
0.149 0.116 0.069 0.107 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 337 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.46623284 0.42346876 0.38310742 1 1 O
0.50276889 0.92508512 0.38348724 1 2 O
0.99213929 0.17270840 0.37941041 1 3 O
0.97639679 0.67161598 0.37851296 1 4 O
0.64875392 0.15120428 0.38383002 1 5 O
0.65124644 0.66410567 0.38013302 1 6 O
0.81521535 0.41277700 0.37909427 1 7 O
0.79820518 0.92997711 0.38215679 1 8 O
0.17021111 0.42925675 0.38289059 1 9 O
0.15532009 0.91231158 0.37815832 1 10 O
0.31638818 0.16658396 0.38128114 1 11 O
0.32091424 0.65029840 0.38276859 1 12 O
0.64877361 0.33035970 0.37097240 2 13 Zn
0.65430005 0.81431839 0.36282034 2 14 Zn
0.98559509 0.33778899 0.36880922 2 15 Zn
0.98366356 0.83747784 0.36848592 2 16 Zn
0.31335163 0.31535558 0.36283506 2 17 Zn
0.32059647 0.82874117 0.37094753 2 18 Zn
0.46099458 0.09427751 0.36236425 2 19 Zn
0.50651689 0.58807932 0.36131566 2 20 Zn
0.15119238 0.07920378 0.36841338 2 21 Zn
0.12672129 0.59229896 0.36190515 2 22 Zn
0.84306639 0.09796799 0.36213147 2 23 Zn
0.81682773 0.57865157 0.36813902 2 24 Zn
0.64546656 0.32652520 0.32706399 1 25 O
0.65034633 0.82993770 0.32225848 1 26 O
0.98630506 0.33086478 0.32500931 1 27 O
0.98215694 0.83082941 0.32439962 1 28 O
0.31809523 0.32958437 0.32228270 1 29 O
0.32358713 0.82691911 0.32693425 1 30 O
0.48518210 0.08051862 0.32219136 1 31 O
0.48375852 0.58028960 0.32120515 1 32 O
0.15358084 0.08038797 0.32312275 1 33 O
0.15342155 0.58069279 0.32171723 1 34 O
0.81533955 0.08135325 0.32206013 1 35 O
0.81540697 0.58029017 0.32289310 1 36 O
0.81654682 0.41130934 0.31108258 2 37 Zn
0.81927319 0.91257977 0.30883452 2 38 Zn
0.14877258 0.41162752 0.30872790 2 39 Zn
0.15253293 0.91198612 0.31092049 2 40 Zn
0.48725651 0.41110675 0.30902247 2 41 Zn
0.48159534 0.91196825 0.30920382 2 42 Zn
0.65071840 0.16748763 0.30772035 2 43 Zn
0.65384399 0.66197257 0.30722707 2 44 Zn
0.31536328 0.16223766 0.30732195 2 45 Zn
0.31769766 0.66916122 0.30770915 2 46 Zn
0.98789232 0.16447335 0.30891943 2 47 Zn
0.98154725 0.66373925 0.30883403 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31989621 0.50290446 0.39470503 4 133 Al
0.65168002 0.00396023 0.39343369 4 134 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 -4.2465 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9501 -118089.9728 -118089.9728 0.0124 -4.2173
Dipole moment in unit cell = 0.0000 -0.0000 -3.8831 D
Electric field for dipole correction = 0.000000 0.000000 0.001073 Ry/Bohr/e
siesta: 2 -118089.9540 -118089.9510 -118089.9510 0.0046 -4.2131
Dipole moment in unit cell = 0.0000 -0.0000 -4.0733 D
Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e
siesta: 3 -118089.9510 -118089.9624 -118089.9624 0.0063 -4.2165
Dipole moment in unit cell = 0.0000 -0.0000 -4.1533 D
Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e
siesta: 4 -118089.9504 -118089.9534 -118089.9534 0.0017 -4.2152
Dipole moment in unit cell = 0.0000 -0.0000 -4.1567 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 5 -118089.9504 -118089.9530 -118089.9530 0.0015 -4.2156
Dipole moment in unit cell = 0.0000 -0.0000 -4.1565 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 6 -118089.9502 -118089.9505 -118089.9505 0.0004 -4.2158
Dipole moment in unit cell = 0.0000 -0.0000 -4.1575 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: E_KS(eV) = -118089.9505
siesta: Atomic forces (eV/Ang):
1 -0.211667 0.118943 -0.026998
2 0.199674 0.072825 -0.155324
3 0.220603 -0.074465 0.168559
4 0.059769 -0.049210 0.061784
5 0.000125 0.488410 -0.314556
6 -0.038800 -0.097112 0.264020
7 -0.055944 0.003062 0.037495
8 0.248616 0.014225 -0.153441
9 0.262726 0.247215 -0.003613
10 -0.151787 0.105996 0.134648
11 -0.254185 0.070845 0.206295
12 0.004967 -0.218436 -0.058198
13 0.173960 -0.243540 0.094514
14 -0.028328 -0.060408 -0.042041
15 -0.091743 -0.069905 0.175578
16 0.036902 -0.074536 -0.030559
17 -0.130734 -0.061453 -0.003483
18 0.041764 -0.008424 0.033518
19 0.357873 -0.209186 -0.274006
20 -0.141663 -0.076888 -0.016223
21 0.107366 0.030896 -0.027597
22 0.054484 0.252588 0.021957
23 -0.148522 -0.031108 -0.147043
24 0.071723 0.035707 -0.111040
25 0.019906 0.122499 0.119081
26 0.038352 -0.072474 0.034565
27 0.026645 -0.051070 0.075050
28 0.028873 -0.023205 0.133485
29 -0.022434 0.003360 0.088129
30 -0.042465 0.126518 0.109043
31 -0.008906 0.095512 -0.025389
32 -0.061339 0.012305 0.077581
33 -0.086312 0.062498 0.234715
34 0.001653 0.003249 0.024868
35 0.083552 0.076040 -0.024132
36 0.079177 -0.051021 0.222959
37 -0.045258 0.071257 -0.000897
38 -0.000245 -0.076453 -0.013890
39 0.034577 0.089777 -0.004863
40 -0.027129 -0.089007 0.101846
41 -0.022490 0.044692 -0.062787
42 0.032146 -0.029077 -0.086439
43 0.006682 0.198022 -0.003414
44 0.005306 0.102426 0.032884
45 0.042814 -0.087047 0.012296
46 -0.005224 0.213232 -0.023553
47 0.017592 -0.005970 -0.067159
48 -0.051253 0.096829 -0.032789
49 -0.104208 -0.136291 0.831183
50 -0.066487 0.012576 0.191520
51 0.049446 -0.030792 0.189176
52 0.118157 -0.098830 0.787260
53 0.044475 -0.068494 0.365431
54 -0.041974 -0.018699 0.430995
55 -0.056612 0.064556 0.461683
56 -0.068731 0.054678 0.123951
57 -0.007930 0.035937 0.548951
58 0.007535 0.008775 0.494542
59 0.076512 0.052035 0.179719
60 0.041963 0.069999 0.380749
61 0.098724 -0.004446 -0.064365
62 0.080933 -0.063897 -0.011273
63 -0.019583 -0.018731 -0.140853
64 0.020763 0.007419 -0.111926
65 -0.070325 -0.085363 -0.023538
66 -0.093252 0.028080 -0.050365
67 -0.033524 0.001541 -0.233802
68 -0.117282 0.063430 -0.274387
69 -0.086842 -0.027553 -0.159332
70 0.078568 -0.032308 -0.129030
71 0.123500 0.076606 -0.282081
72 0.041140 0.002038 -0.216598
73 -0.020706 0.010101 0.042549
74 -0.016063 0.009026 0.015905
75 0.009219 0.010538 0.075036
76 -0.003682 0.002493 0.073143
77 0.016296 0.015997 0.020697
78 0.024541 -0.001769 0.034376
79 0.011753 0.000665 0.096950
80 0.022175 -0.007286 0.063889
81 0.010069 0.003504 0.043523
82 -0.008530 0.007395 0.039398
83 -0.019768 -0.011741 0.073614
84 -0.011654 0.000285 0.093967
85 0.005596 0.042580 0.062574
86 -0.004520 0.043953 0.068572
87 -0.019332 0.035581 0.045893
88 -0.015933 0.043590 0.043579
89 0.011654 0.040471 0.040014
90 0.017420 0.032133 0.050639
91 -0.016470 -0.013158 -0.134683
92 -0.010686 -0.022827 -0.127750
93 0.011013 -0.010751 -0.126031
94 0.017580 -0.027153 -0.139905
95 0.004526 -0.022080 -0.152601
96 -0.007413 -0.027298 -0.147849
97 0.004256 0.023428 0.174119
98 0.004108 0.020074 0.170265
99 -0.001158 0.021761 0.167325
100 0.001292 0.020603 0.164300
101 -0.002572 0.020805 0.173137
102 -0.003761 0.022193 0.172173
103 -0.000563 -0.020605 0.025506
104 -0.001366 -0.018723 0.027071
105 -0.002024 -0.019295 0.031353
106 0.000152 -0.017129 0.029376
107 0.002962 -0.019384 0.027565
108 0.002450 -0.017583 0.025755
109 0.000332 -0.167916 -0.176648
110 -0.000360 -0.164909 -0.176211
111 -0.002937 -0.169125 -0.173401
112 -0.002665 -0.165255 -0.173428
113 0.001532 -0.167106 -0.175386
114 0.002100 -0.167371 -0.172500
115 -0.001115 0.068298 -0.203963
116 -0.000279 0.067564 -0.202909
117 0.002453 0.068718 -0.205477
118 0.001216 0.066568 -0.207710
119 -0.001646 0.066480 -0.208517
120 -0.002800 0.067949 -0.205157
121 -0.000244 0.066562 -0.340976
122 -0.000042 0.066708 -0.338998
123 -0.000692 0.067194 -0.336308
124 -0.000592 0.067615 -0.336185
125 0.000837 0.065900 -0.349426
126 0.000856 0.065159 -0.351187
127 -0.000033 -0.029770 -0.204653
128 0.000030 -0.030069 -0.207217
129 -0.000044 -0.030807 -0.209687
130 -0.000138 -0.030708 -0.209402
131 0.000093 -0.028840 -0.196340
132 0.000040 -0.028639 -0.195698
133 -0.104365 -0.067088 -0.415719
134 -0.355884 -0.502848 0.207938
----------------------------------------
Tot 0.192877 0.115850 -0.378672
----------------------------------------
Max 0.831183
Res 0.140341 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.502848 constrained
Stress-tensor-Voigt (kbar): -18.32 -18.72 -8.54 0.16 -0.62 0.09
(Free)E + p*V (eV/cell) -118039.6850
Target enthalpy (eV/cell) -118089.9505
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.813 -0.018 1.740 1.730 1.733 -0.095 -0.084 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.742 1.809 -0.015 1.731 1.738 1.726 -0.093 -0.084 -0.096
0.006 0.004 0.003 0.006 0.007
3 6.786 1.855 -0.035 1.668 1.883 1.679 -0.078 -0.140 -0.077
0.006 0.007 0.005 0.006 0.006
4 6.787 1.852 -0.034 1.662 1.893 1.681 -0.078 -0.141 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.017 1.733 1.737 1.750 -0.104 -0.083 -0.092
0.008 0.007 0.003 0.004 0.006
6 6.781 1.870 -0.040 1.668 1.839 1.697 -0.074 -0.131 -0.082
0.006 0.007 0.007 0.007 0.007
7 6.792 1.841 -0.030 1.697 1.928 1.634 -0.083 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.763 1.816 -0.021 1.739 1.736 1.745 -0.095 -0.083 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.752 1.818 -0.020 1.742 1.725 1.734 -0.094 -0.083 -0.100
0.007 0.005 0.004 0.006 0.008
10 6.797 1.838 -0.030 1.694 1.937 1.637 -0.083 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.775 1.874 -0.040 1.675 1.824 1.692 -0.075 -0.129 -0.080
0.006 0.007 0.007 0.008 0.006
12 6.748 1.808 -0.016 1.715 1.728 1.758 -0.098 -0.082 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.782 1.857 -0.038 1.763 1.708 1.760 -0.101 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.822 1.858 -0.045 1.784 1.734 1.771 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.040 1.761 1.749 1.741 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.857 -0.040 1.758 1.754 1.740 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.786 1.731 1.771 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.759 1.713 1.763 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.818 1.859 -0.044 1.775 1.724 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.824 1.860 -0.046 1.776 1.729 1.785 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.799 1.858 -0.041 1.743 1.774 1.736 -0.097 -0.110 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.822 1.860 -0.046 1.774 1.735 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.820 1.860 -0.045 1.776 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.801 1.858 -0.041 1.742 1.777 1.736 -0.097 -0.111 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.761 1.753 1.755 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.773 1.758 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
51 6.831 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.811 1.855 -0.040 1.762 1.754 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.771 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.770 1.752 1.773 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.771 1.762 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.763 1.758 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.763 1.761 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.769 1.754 1.774 -0.106 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.188 0.400 0.194 1.971 1.983 1.975 1.982 1.975 0.007
0.005 0.008 0.006 0.008 0.213 0.233 0.226
14 11.164 0.305 0.291 1.981 1.971 1.969 1.981 1.968 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.190 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.006 0.235 0.236 0.219
16 11.190 0.375 0.214 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.217
17 11.168 0.301 0.295 1.982 1.971 1.968 1.980 1.969 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.211
18 11.180 0.397 0.193 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.008 0.006 0.008 0.212 0.232 0.225
19 11.176 0.310 0.299 1.972 1.977 1.968 1.971 1.978 0.004
0.007 0.008 0.007 0.005 0.216 0.235 0.219
20 11.172 0.307 0.297 1.972 1.977 1.967 1.972 1.979 0.004
0.007 0.008 0.007 0.005 0.216 0.233 0.220
21 11.202 0.355 0.231 1.973 1.980 1.975 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.239 0.235 0.233
22 11.169 0.325 0.280 1.971 1.979 1.969 1.973 1.979 0.004
0.007 0.008 0.007 0.005 0.211 0.232 0.218
23 11.167 0.320 0.288 1.971 1.979 1.969 1.972 1.978 0.004
0.007 0.008 0.007 0.006 0.210 0.232 0.217
24 11.200 0.349 0.234 1.972 1.980 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.239 0.236 0.235
37 11.227 0.430 0.188 1.978 1.981 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.230
38 11.177 0.350 0.226 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.232
39 11.178 0.349 0.227 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
40 11.224 0.425 0.190 1.977 1.980 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.186 0.358 0.224 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.230
42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.231
43 11.189 0.367 0.218 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.229 0.229 0.231
44 11.180 0.336 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.233 0.233
45 11.186 0.341 0.235 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.228 0.233 0.235
46 11.184 0.361 0.221 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.229 0.229
47 11.208 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.233
48 11.203 0.380 0.214 1.977 1.980 1.975 1.980 1.977 0.006
0.005 0.007 0.005 0.006 0.231 0.230 0.232
61 11.164 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 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 0.231 0.231 0.231
63 11.165 0.321 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.231
64 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
66 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 0.229 0.228 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.231 0.229
70 11.176 0.346 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.181 0.347 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 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 0.229 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.320 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
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.091 0.535 0.033 0.216 0.241 0.219 0.110 0.070 0.109
0.140 0.105 0.074 0.100 0.138
134 2.085 0.494 0.036 0.206 0.249 0.213 0.113 0.073 0.114
0.149 0.116 0.070 0.108 0.145
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0251
* Maximum dynamic memory allocated = 338 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.46586078 0.42316884 0.38279736 1 1 O
0.50315209 0.92442417 0.38297620 1 2 O
0.99537890 0.17232776 0.37971258 1 3 O
0.97479588 0.67269950 0.37893403 1 4 O
0.64878368 0.15182398 0.38306928 1 5 O
0.65191187 0.66324428 0.38098484 1 6 O
0.81481563 0.41348810 0.37932302 1 7 O
0.79844792 0.93051053 0.38178321 1 8 O
0.17015829 0.43009606 0.38254039 1 9 O
0.15470666 0.91214566 0.37855275 1 10 O
0.31409346 0.16648572 0.38181483 1 11 O
0.32118855 0.64959790 0.38222967 1 12 O
0.64969510 0.32768784 0.37149860 2 13 Zn
0.65442902 0.81175297 0.36280911 2 14 Zn
0.98555663 0.33720838 0.36921921 2 15 Zn
0.98366381 0.83746144 0.36902109 2 16 Zn
0.31199321 0.31396662 0.36287656 2 17 Zn
0.32067408 0.82841632 0.37146858 2 18 Zn
0.45953138 0.09370265 0.36175317 2 19 Zn
0.50840342 0.58746829 0.36116511 2 20 Zn
0.15138251 0.07830426 0.36858692 2 21 Zn
0.12479072 0.59449437 0.36184539 2 22 Zn
0.84594405 0.09839742 0.36186301 2 23 Zn
0.81714281 0.57858016 0.36817492 2 24 Zn
0.64540934 0.32745464 0.32747682 1 25 O
0.65055465 0.82937671 0.32223561 1 26 O
0.98653886 0.33069238 0.32517381 1 27 O
0.98212124 0.83089902 0.32485696 1 28 O
0.31799807 0.32912860 0.32239037 1 29 O
0.32389321 0.82807248 0.32732695 1 30 O
0.48502065 0.08090749 0.32200209 1 31 O
0.48357976 0.58074263 0.32114911 1 32 O
0.15346494 0.08072511 0.32352731 1 33 O
0.15340785 0.58099043 0.32173085 1 34 O
0.81577503 0.08136968 0.32204432 1 35 O
0.81551135 0.58042625 0.32327999 1 36 O
0.81651419 0.41171333 0.31139883 2 37 Zn
0.81943141 0.91237868 0.30886033 2 38 Zn
0.14891552 0.41193503 0.30876361 2 39 Zn
0.15232790 0.91167628 0.31138772 2 40 Zn
0.48694822 0.41133376 0.30900068 2 41 Zn
0.48176717 0.91191529 0.30915509 2 42 Zn
0.65097591 0.16935754 0.30780911 2 43 Zn
0.65398280 0.66232368 0.30730291 2 44 Zn
0.31521272 0.16198041 0.30741594 2 45 Zn
0.31777886 0.67152585 0.30772478 2 46 Zn
0.98832796 0.16466846 0.30884203 2 47 Zn
0.98101384 0.66425681 0.30882785 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31984598 0.50365857 0.39413602 4 133 Al
0.65102932 0.00321578 0.39365319 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 27
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -3.6310 D
Electric field for dipole correction = 0.000000 0.000000 0.001004 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0659 -118089.8201 -118089.8201 0.0333 -4.2059
Dipole moment in unit cell = 0.0000 -0.0000 -5.7603 D
Electric field for dipole correction = 0.000000 0.000000 0.001592 Ry/Bohr/e
siesta: 2 -118090.0983 -118089.9918 -118089.9918 0.0199 -4.0729
Dipole moment in unit cell = 0.0000 -0.0000 -4.9372 D
Electric field for dipole correction = 0.000000 0.000000 0.001365 Ry/Bohr/e
siesta: 3 -118090.0474 -118089.9438 -118089.9438 0.0119 -4.1420
Dipole moment in unit cell = 0.0000 -0.0000 -4.3760 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 4 -118090.0401 -118089.9858 -118089.9858 0.0062 -4.2033
Dipole moment in unit cell = 0.0000 -0.0000 -4.0747 D
Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e
siesta: 5 -118090.0419 -118090.0099 -118090.0099 0.0056 -4.2189
Dipole moment in unit cell = 0.0000 -0.0000 -4.1680 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 6 -118090.0385 -118090.0279 -118090.0279 0.0017 -4.2100
Dipole moment in unit cell = 0.0000 -0.0000 -4.1881 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 7 -118090.0383 -118090.0293 -118090.0293 0.0015 -4.2092
Dipole moment in unit cell = 0.0000 -0.0000 -4.1587 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 8 -118090.0382 -118090.0326 -118090.0326 0.0009 -4.2081
Dipole moment in unit cell = 0.0000 -0.0000 -4.1645 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 9 -118090.0381 -118090.0331 -118090.0331 0.0007 -4.2086
Dipole moment in unit cell = 0.0000 -0.0000 -4.1710 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 10 -118090.0381 -118090.0354 -118090.0354 0.0004 -4.2090
Dipole moment in unit cell = 0.0000 -0.0000 -4.1685 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0367
siesta: Atomic forces (eV/Ang):
1 -0.181523 0.140693 -0.016715
2 0.156064 0.116392 -0.104197
3 -0.248231 0.000336 0.173153
4 0.165917 -0.220124 0.095189
5 -0.028547 -0.201575 -0.103114
6 -0.210300 -0.106117 0.076027
7 0.027611 -0.190123 0.038854
8 0.057090 0.067851 -0.025444
9 0.170585 0.236997 0.005232
10 0.011657 0.013494 0.117245
11 0.336909 -0.167130 0.028281
12 0.008159 0.091244 -0.035350
13 0.100311 0.311119 0.049665
14 0.031424 -0.034557 -0.016675
15 -0.116856 0.104842 0.191137
16 -0.053324 0.049411 0.073640
17 -0.216542 -0.154843 0.043076
18 -0.013107 0.065715 0.017112
19 0.016604 -0.038247 0.162196
20 -0.056011 0.006956 0.120853
21 0.205965 0.073664 -0.022785
22 -0.040696 0.371646 0.026142
23 0.017537 -0.101890 0.049610
24 -0.021496 0.043578 -0.059487
25 0.005291 0.074427 0.021831
26 0.010377 0.010893 0.087599
27 0.004509 -0.032550 0.075081
28 0.005917 -0.056335 0.059277
29 -0.005613 0.044828 0.016173
30 -0.034969 0.084179 0.088324
31 0.084601 0.048496 -0.158518
32 -0.066513 0.034109 0.042653
33 -0.069289 0.004950 0.141770
34 0.010360 0.093917 -0.009395
35 0.022820 0.105583 -0.122842
36 0.052622 0.018693 0.160400
37 -0.016079 -0.023824 -0.096095
38 0.028917 -0.028753 0.017511
39 0.029556 0.031153 0.026944
40 -0.012766 0.047403 -0.061155
41 -0.017485 -0.004726 0.026795
42 0.044614 -0.015970 -0.039127
43 0.015321 0.216333 0.007244
44 0.019213 -0.061144 -0.068570
45 -0.034495 -0.015208 -0.107692
46 -0.046633 -0.150878 0.022784
47 0.040481 0.007822 -0.026407
48 -0.018472 0.066964 -0.013036
49 -0.105860 -0.124432 0.888030
50 -0.065032 0.002174 0.218013
51 0.050717 -0.028782 0.198637
52 0.114973 -0.103857 0.879153
53 0.044339 -0.070427 0.366548
54 -0.038628 -0.029527 0.435091
55 -0.054954 0.069429 0.499123
56 -0.058313 0.053458 0.154828
57 -0.001057 0.032964 0.539136
58 -0.005834 0.016788 0.518826
59 0.069264 0.045903 0.212691
60 0.044129 0.086606 0.401449
61 0.094127 -0.000828 -0.055720
62 0.073215 -0.079668 -0.016117
63 -0.022758 -0.006277 -0.131253
64 0.023470 0.005521 -0.102386
65 -0.061172 -0.096719 -0.021484
66 -0.088722 0.018381 -0.039261
67 -0.038884 -0.004931 -0.227221
68 -0.136527 0.074826 -0.283595
69 -0.092741 -0.016778 -0.148450
70 0.094511 -0.018957 -0.131666
71 0.134131 0.082286 -0.281272
72 0.045040 -0.003073 -0.221843
73 -0.021019 0.008924 0.045340
74 -0.015080 0.011506 0.014443
75 0.010871 0.008416 0.076435
76 -0.004726 0.003483 0.075928
77 0.015122 0.016478 0.016567
78 0.024535 0.000489 0.038023
79 0.012510 0.001964 0.095211
80 0.024601 -0.007919 0.062833
81 0.010419 0.002796 0.041414
82 -0.010446 0.005802 0.038839
83 -0.020995 -0.011604 0.070772
84 -0.012061 0.001078 0.096977
85 0.007617 0.043180 0.062010
86 -0.005776 0.044365 0.066692
87 -0.020952 0.035796 0.047450
88 -0.015832 0.044773 0.042197
89 0.011242 0.042169 0.040054
90 0.018577 0.031212 0.050334
91 -0.016678 -0.015366 -0.134217
92 -0.010550 -0.021315 -0.125982
93 0.010927 -0.011495 -0.124391
94 0.018708 -0.027357 -0.141015
95 0.004830 -0.024027 -0.152736
96 -0.008671 -0.027022 -0.149274
97 0.004576 0.023320 0.173857
98 0.004104 0.019961 0.170872
99 -0.001562 0.021596 0.167021
100 0.001491 0.020575 0.164529
101 -0.002477 0.020465 0.173321
102 -0.003972 0.022461 0.172839
103 -0.000593 -0.020358 0.025189
104 -0.001563 -0.018906 0.027648
105 -0.002050 -0.018899 0.031290
106 0.000377 -0.017358 0.029711
107 0.003006 -0.018982 0.027715
108 0.002446 -0.017971 0.025585
109 0.000164 -0.167626 -0.176774
110 -0.000369 -0.165157 -0.176585
111 -0.002942 -0.169031 -0.173162
112 -0.002787 -0.165377 -0.173860
113 0.001704 -0.166730 -0.175616
114 0.002236 -0.167703 -0.172611
115 -0.001219 0.068201 -0.203886
116 -0.000043 0.067596 -0.202978
117 0.002551 0.068774 -0.205459
118 0.001172 0.066588 -0.208003
119 -0.001632 0.066319 -0.208462
120 -0.002999 0.068126 -0.205262
121 -0.000172 0.066631 -0.340739
122 -0.000038 0.066762 -0.338669
123 -0.000748 0.067204 -0.336102
124 -0.000631 0.067698 -0.335844
125 0.000836 0.066013 -0.349194
126 0.000897 0.065148 -0.350921
127 -0.000019 -0.029798 -0.204957
128 0.000022 -0.030119 -0.207503
129 -0.000058 -0.030843 -0.209999
130 -0.000142 -0.030753 -0.209682
131 0.000093 -0.028868 -0.196637
132 0.000052 -0.028699 -0.195997
133 -0.077166 -0.369870 -0.317330
134 -0.173813 -0.050650 -0.291936
----------------------------------------
Tot -0.055174 0.259841 -0.198245
----------------------------------------
Max 0.888030
Res 0.135902 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.371646 constrained
Stress-tensor-Voigt (kbar): -17.73 -18.60 -8.21 0.03 -0.58 0.04
(Free)E + p*V (eV/cell) -118040.9134
Target enthalpy (eV/cell) -118090.0367
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.813 -0.018 1.737 1.732 1.733 -0.095 -0.083 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.745 1.810 -0.016 1.732 1.738 1.729 -0.093 -0.084 -0.097
0.006 0.004 0.003 0.006 0.007
3 6.786 1.856 -0.035 1.667 1.880 1.681 -0.078 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.788 1.853 -0.034 1.663 1.890 1.683 -0.077 -0.141 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.754 1.805 -0.016 1.716 1.741 1.755 -0.098 -0.084 -0.093
0.008 0.007 0.003 0.004 0.006
6 6.773 1.876 -0.041 1.668 1.821 1.700 -0.073 -0.129 -0.083
0.006 0.007 0.007 0.007 0.006
7 6.790 1.841 -0.030 1.693 1.927 1.637 -0.082 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.760 1.816 -0.020 1.740 1.734 1.742 -0.095 -0.083 -0.103
0.007 0.004 0.004 0.006 0.008
9 6.755 1.817 -0.020 1.741 1.730 1.736 -0.095 -0.083 -0.101
0.007 0.005 0.004 0.006 0.008
10 6.798 1.838 -0.030 1.696 1.936 1.638 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.767 1.878 -0.041 1.672 1.811 1.694 -0.074 -0.127 -0.081
0.006 0.007 0.007 0.008 0.006
12 6.759 1.809 -0.018 1.726 1.734 1.759 -0.101 -0.082 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.780 1.857 -0.037 1.761 1.709 1.760 -0.100 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.782 1.735 1.773 -0.108 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.759 1.748 1.740 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.795 1.858 -0.040 1.758 1.753 1.738 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.784 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.760 1.713 1.761 -0.099 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.778 1.724 1.784 -0.108 -0.097 -0.109
0.007 0.008 0.006 0.007 0.007
32 6.823 1.860 -0.046 1.775 1.728 1.784 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.007 0.007
33 6.797 1.858 -0.040 1.744 1.771 1.736 -0.098 -0.109 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.819 1.860 -0.045 1.771 1.734 1.778 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.820 1.860 -0.045 1.775 1.733 1.778 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.800 1.858 -0.041 1.743 1.773 1.739 -0.098 -0.110 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.753 1.754 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.773 1.757 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.772 1.752 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
56 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.183 0.396 0.195 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.009 0.006 0.008 0.214 0.232 0.225
14 11.168 0.307 0.292 1.981 1.970 1.969 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.236 0.219
16 11.187 0.368 0.218 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.218
17 11.169 0.300 0.297 1.981 1.970 1.969 1.980 1.970 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.211
18 11.178 0.396 0.193 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.212 0.230 0.225
19 11.181 0.318 0.296 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.008 0.005 0.215 0.233 0.220
20 11.175 0.309 0.298 1.973 1.977 1.967 1.972 1.979 0.004
0.007 0.008 0.007 0.005 0.217 0.233 0.219
21 11.198 0.342 0.239 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.003 0.006 0.240 0.237 0.235
22 11.169 0.327 0.280 1.971 1.979 1.969 1.973 1.979 0.004
0.007 0.008 0.007 0.005 0.210 0.232 0.217
23 11.170 0.325 0.286 1.971 1.979 1.969 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.210 0.232 0.217
24 11.199 0.343 0.238 1.972 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.240 0.237 0.235
37 11.232 0.435 0.185 1.978 1.981 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.177 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.231
39 11.179 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
40 11.230 0.433 0.187 1.977 1.981 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.188 0.362 0.222 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
43 11.191 0.373 0.216 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.230 0.229 0.230
44 11.182 0.334 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.185 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
46 11.187 0.367 0.219 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.229 0.229
47 11.209 0.385 0.213 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.233
48 11.207 0.384 0.213 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.232
61 11.164 0.323 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.231
62 11.172 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.164 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 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 0.229 0.229 0.231
65 11.173 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.231
66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.228
68 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.231
72 11.169 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 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.082 0.525 0.034 0.214 0.242 0.217 0.109 0.070 0.111
0.141 0.106 0.072 0.102 0.139
134 2.086 0.515 0.034 0.210 0.247 0.215 0.113 0.070 0.110
0.144 0.111 0.069 0.105 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 340 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.46526549 0.42268895 0.38230127 1 1 O
0.50376519 0.92336665 0.38215853 1 2 O
1.00056228 0.17171874 0.38019607 1 3 O
0.97223443 0.67443313 0.37960774 1 4 O
0.64883130 0.15281551 0.38185209 1 5 O
0.65297655 0.66186607 0.38234776 1 6 O
0.81417607 0.41462586 0.37968902 1 7 O
0.79883631 0.93136400 0.38118549 1 8 O
0.17007378 0.43143897 0.38198007 1 9 O
0.15372519 0.91188019 0.37918383 1 10 O
0.31042191 0.16632852 0.38266872 1 11 O
0.32162743 0.64847709 0.38136739 1 12 O
0.65116948 0.32341287 0.37234054 2 13 Zn
0.65463538 0.80764830 0.36279113 2 14 Zn
0.98549509 0.33627940 0.36987518 2 15 Zn
0.98366422 0.83743520 0.36987737 2 16 Zn
0.30981975 0.31174430 0.36294295 2 17 Zn
0.32079826 0.82789656 0.37230228 2 18 Zn
0.45719026 0.09278286 0.36077542 2 19 Zn
0.51142188 0.58649064 0.36092423 2 20 Zn
0.15168671 0.07686504 0.36886458 2 21 Zn
0.12170181 0.59800702 0.36174976 2 22 Zn
0.85054829 0.09908450 0.36143349 2 23 Zn
0.81764693 0.57846591 0.36823236 2 24 Zn
0.64531780 0.32894174 0.32813735 1 25 O
0.65088795 0.82847913 0.32219903 1 26 O
0.98691294 0.33041654 0.32543701 1 27 O
0.98206412 0.83101040 0.32558870 1 28 O
0.31784260 0.32839936 0.32256264 1 29 O
0.32438295 0.82991789 0.32795526 1 30 O
0.48476232 0.08152968 0.32169925 1 31 O
0.48329373 0.58146750 0.32105944 1 32 O
0.15327950 0.08126453 0.32417460 1 33 O
0.15338593 0.58146665 0.32175264 1 34 O
0.81647181 0.08139596 0.32201903 1 35 O
0.81567836 0.58064397 0.32389903 1 36 O
0.81646196 0.41235971 0.31190484 2 37 Zn
0.81968456 0.91205695 0.30890164 2 38 Zn
0.14914422 0.41242704 0.30882075 2 39 Zn
0.15199985 0.91118055 0.31213530 2 40 Zn
0.48645495 0.41169697 0.30896583 2 41 Zn
0.48204209 0.91183055 0.30907710 2 42 Zn
0.65138794 0.17234941 0.30795113 2 43 Zn
0.65420489 0.66288546 0.30742425 2 44 Zn
0.31497182 0.16156880 0.30756631 2 45 Zn
0.31790877 0.67530925 0.30774978 2 46 Zn
0.98902497 0.16498065 0.30871820 2 47 Zn
0.98016039 0.66508489 0.30881796 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31976561 0.50486513 0.39322559 4 133 Al
0.64998821 0.00202467 0.39400441 4 134 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 -2.7539 D
Electric field for dipole correction = 0.000000 0.000000 0.000761 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118089.9316 -118089.4997 -118089.4997 0.0539 -4.2051
Dipole moment in unit cell = 0.0000 -0.0000 -9.0184 D
Electric field for dipole correction = 0.000000 0.000000 0.002493 Ry/Bohr/e
siesta: 2 -118090.1985 -118089.6508 -118089.6508 0.0482 -3.8649
Dipole moment in unit cell = 0.0000 -0.0000 -5.1407 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 3 -118089.8567 -118089.6207 -118089.6208 0.0299 -4.1071
Dipole moment in unit cell = 0.0000 -0.0000 -5.1291 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 4 -118089.8553 -118089.6316 -118089.6316 0.0280 -4.1107
Dipole moment in unit cell = 0.0000 -0.0000 -4.1522 D
Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e
siesta: 5 -118089.8527 -118089.7669 -118089.7669 0.0089 -4.2159
Dipole moment in unit cell = 0.0000 -0.0000 -4.0088 D
Electric field for dipole correction = 0.000000 0.000000 0.001108 Ry/Bohr/e
siesta: 6 -118089.8496 -118089.7936 -118089.7936 0.0055 -4.2184
Dipole moment in unit cell = 0.0000 -0.0000 -4.1834 D
Electric field for dipole correction = 0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 7 -118089.8465 -118089.8194 -118089.8194 0.0043 -4.2092
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: 8 -118089.8449 -118089.8299 -118089.8299 0.0016 -4.2049
Dipole moment in unit cell = 0.0000 -0.0000 -4.1873 D
Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 9 -118089.8448 -118089.8327 -118089.8327 0.0016 -4.2013
Dipole moment in unit cell = 0.0000 -0.0000 -4.2064 D
Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 10 -118089.8446 -118089.8386 -118089.8386 0.0006 -4.2039
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: 11 -118089.8447 -118089.8389 -118089.8389 0.0006 -4.2040
Dipole moment in unit cell = 0.0000 -0.0000 -4.2023 D
Electric field for dipole correction = 0.000000 0.000000 0.001162 Ry/Bohr/e
siesta: 12 -118089.8447 -118089.8417 -118089.8417 0.0003 -4.2044
Dipole moment in unit cell = 0.0000 -0.0000 -4.2004 D
Electric field for dipole correction = 0.000000 0.000000 0.001161 Ry/Bohr/e
siesta: E_KS(eV) = -118089.8429
siesta: Atomic forces (eV/Ang):
1 -0.148372 0.168218 0.029005
2 0.123837 0.200355 0.092120
3 -0.962090 0.158585 0.156559
4 0.360093 -0.504555 0.199241
5 -0.089047 -1.372250 0.373710
6 -0.460176 -0.083813 -0.202058
7 0.127055 -0.487951 0.046934
8 -0.240112 0.144601 0.141400
9 0.022304 0.217791 0.035759
10 0.277952 -0.127495 0.175053
11 1.058320 -0.442953 -0.414019
12 -0.007150 0.665736 -0.088268
13 -0.026583 0.729387 -0.255327
14 0.121909 0.475684 0.049304
15 -0.139274 0.349673 0.024137
16 -0.228992 0.286859 -0.155517
17 -0.277834 -0.112749 0.101534
18 -0.098712 0.187304 -0.231991
19 -0.515364 0.132114 1.209852
20 0.338379 0.104072 0.332371
21 0.397240 0.058097 -0.019895
22 -0.101121 -0.038275 0.020999
23 -0.271241 -0.170043 0.488494
24 -0.160514 0.071551 0.041538
25 -0.019682 0.003366 -0.201868
26 -0.028690 0.151998 0.180050
27 -0.027072 -0.002859 0.059569
28 -0.057044 -0.083180 -0.046372
29 0.018223 0.111788 -0.095330
30 -0.014400 0.030038 0.006491
31 0.248553 -0.027114 -0.425595
32 -0.066885 0.076131 -0.009077
33 -0.047942 -0.087519 -0.066717
34 0.014519 0.245709 -0.054484
35 -0.071246 0.149475 -0.278985
36 0.010841 0.136535 0.000810
37 0.025394 -0.208698 -0.244288
38 0.065419 0.039013 0.051496
39 0.012565 -0.053665 0.092790
40 -0.010006 0.228057 -0.249817
41 -0.013594 -0.084689 0.165725
42 0.073301 -0.000941 0.025802
43 0.043548 -0.170358 0.057105
44 0.040551 -0.290032 -0.218677
45 -0.157632 0.102689 -0.283648
46 -0.104721 -0.428014 0.080406
47 0.109103 0.044838 0.020956
48 0.011912 0.063561 0.032961
49 -0.108030 -0.105874 0.965804
50 -0.062953 -0.014415 0.260435
51 0.052607 -0.025534 0.213995
52 0.110127 -0.112512 0.998313
53 0.043511 -0.073518 0.367504
54 -0.033202 -0.047122 0.441954
55 -0.051630 0.078364 0.560858
56 -0.041641 0.052310 0.202542
57 0.009948 0.028380 0.523173
58 -0.027555 0.030039 0.557900
59 0.057232 0.035792 0.263300
60 0.047721 0.114346 0.439534
61 0.086106 0.005618 -0.041629
62 0.060827 -0.105421 -0.022578
63 -0.027355 0.014448 -0.115365
64 0.027599 0.002810 -0.086367
65 -0.046410 -0.115912 -0.016756
66 -0.081237 0.003648 -0.020997
67 -0.046951 -0.015195 -0.216564
68 -0.168543 0.093584 -0.297486
69 -0.102827 0.000942 -0.130670
70 0.120336 0.002185 -0.134528
71 0.151805 0.091811 -0.278257
72 0.051258 -0.011785 -0.230289
73 -0.021432 0.006939 0.049636
74 -0.013558 0.015501 0.011852
75 0.013432 0.004930 0.078548
76 -0.006329 0.005099 0.079865
77 0.013257 0.017140 0.009939
78 0.024543 0.004018 0.043563
79 0.013633 0.003907 0.092180
80 0.028557 -0.008758 0.060965
81 0.011074 0.001498 0.037927
82 -0.013502 0.003294 0.037972
83 -0.022968 -0.011392 0.065903
84 -0.012741 0.002473 0.101601
85 0.010827 0.044177 0.061262
86 -0.007824 0.044881 0.063935
87 -0.023517 0.036189 0.050140
88 -0.015590 0.046560 0.040369
89 0.010592 0.044983 0.040460
90 0.020385 0.029593 0.050110
91 -0.016983 -0.018856 -0.133422
92 -0.010303 -0.018926 -0.123197
93 0.010726 -0.012609 -0.121656
94 0.020480 -0.027682 -0.142816
95 0.005347 -0.027030 -0.152827
96 -0.010683 -0.026571 -0.151553
97 0.005092 0.023167 0.173253
98 0.004122 0.019796 0.171588
99 -0.002172 0.021304 0.166344
100 0.001804 0.020626 0.164651
101 -0.002374 0.019880 0.173382
102 -0.004302 0.022912 0.173613
103 -0.000631 -0.019969 0.024379
104 -0.001918 -0.019148 0.028278
105 -0.002100 -0.018256 0.030870
106 0.000751 -0.017649 0.029979
107 0.003097 -0.018374 0.027697
108 0.002402 -0.018498 0.025026
109 -0.000103 -0.167349 -0.176841
110 -0.000379 -0.165734 -0.177033
111 -0.002952 -0.169054 -0.172661
112 -0.002991 -0.165735 -0.174395
113 0.001983 -0.166299 -0.175864
114 0.002452 -0.168416 -0.172634
115 -0.001397 0.068241 -0.203626
116 0.000338 0.067805 -0.202975
117 0.002701 0.069078 -0.205282
118 0.001102 0.066772 -0.208350
119 -0.001607 0.066265 -0.208234
120 -0.003314 0.068560 -0.205299
121 -0.000134 0.066579 -0.340972
122 -0.000036 0.066723 -0.338712
123 -0.000821 0.067080 -0.336383
124 -0.000716 0.067750 -0.335888
125 0.000854 0.066078 -0.349409
126 0.000959 0.064991 -0.351093
127 0.000005 -0.029762 -0.204784
128 0.000008 -0.030116 -0.207305
129 -0.000081 -0.030820 -0.209844
130 -0.000148 -0.030743 -0.209480
131 0.000092 -0.028830 -0.196458
132 0.000073 -0.028716 -0.195826
133 -0.031691 -0.913878 -0.143387
134 0.100272 0.508957 -1.060060
----------------------------------------
Tot -0.748079 -0.122360 -0.468912
----------------------------------------
Max 1.372250
Res 0.222579 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.372250 constrained
Stress-tensor-Voigt (kbar): -16.85 -18.52 -7.88 -0.14 -0.49 -0.03
(Free)E + p*V (eV/cell) -118042.1446
Target enthalpy (eV/cell) -118089.8429
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.814 -0.018 1.731 1.735 1.732 -0.094 -0.083 -0.097
0.006 0.004 0.003 0.006 0.007
2 6.747 1.811 -0.017 1.733 1.736 1.733 -0.094 -0.083 -0.098
0.006 0.004 0.003 0.006 0.007
3 6.785 1.858 -0.036 1.665 1.876 1.684 -0.077 -0.139 -0.078
0.006 0.007 0.005 0.006 0.007
4 6.789 1.855 -0.035 1.665 1.883 1.686 -0.076 -0.140 -0.080
0.006 0.007 0.005 0.006 0.007
5 6.746 1.802 -0.014 1.691 1.746 1.764 -0.087 -0.085 -0.096
0.007 0.007 0.003 0.003 0.005
6 6.759 1.885 -0.043 1.667 1.790 1.704 -0.071 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.787 1.840 -0.029 1.687 1.925 1.642 -0.080 -0.148 -0.076
0.006 0.006 0.003 0.006 0.006
8 6.753 1.815 -0.019 1.740 1.730 1.736 -0.095 -0.082 -0.100
0.007 0.004 0.004 0.006 0.007
9 6.759 1.816 -0.020 1.739 1.737 1.739 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
10 6.799 1.837 -0.030 1.698 1.934 1.638 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.754 1.884 -0.041 1.668 1.791 1.697 -0.072 -0.125 -0.082
0.005 0.007 0.007 0.007 0.006
12 6.776 1.812 -0.022 1.743 1.743 1.759 -0.107 -0.084 -0.096
0.008 0.007 0.003 0.003 0.005
25 6.777 1.858 -0.037 1.757 1.709 1.758 -0.099 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.780 1.736 1.775 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.789 1.858 -0.039 1.755 1.747 1.738 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.757 1.750 1.736 -0.101 -0.105 -0.096
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.044 1.781 1.733 1.774 -0.108 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.784 1.859 -0.039 1.761 1.713 1.759 -0.099 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.827 1.861 -0.047 1.782 1.724 1.787 -0.110 -0.096 -0.110
0.007 0.008 0.006 0.008 0.007
32 6.820 1.861 -0.045 1.774 1.728 1.783 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.007 0.007
33 6.795 1.858 -0.040 1.745 1.765 1.738 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.814 1.861 -0.044 1.766 1.733 1.777 -0.105 -0.098 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.819 1.861 -0.045 1.773 1.732 1.778 -0.107 -0.098 -0.109
0.007 0.008 0.006 0.007 0.007
36 6.800 1.858 -0.041 1.745 1.767 1.743 -0.098 -0.109 -0.099
0.006 0.008 0.006 0.007 0.006
49 6.804 1.855 -0.040 1.757 1.753 1.752 -0.100 -0.105 -0.100
0.006 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.802 1.855 -0.039 1.756 1.753 1.750 -0.100 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.043 1.774 1.752 1.771 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.751 1.771 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.855 -0.044 1.770 1.761 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.820 1.856 -0.042 1.765 1.757 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.829 1.855 -0.043 1.770 1.760 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.769 1.752 1.774 -0.106 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.764 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.389 0.197 1.970 1.982 1.974 1.984 1.973 0.008
0.006 0.008 0.005 0.008 0.216 0.230 0.224
14 11.176 0.313 0.293 1.981 1.968 1.969 1.981 1.970 0.006
0.007 0.008 0.006 0.003 0.227 0.234 0.208
15 11.199 0.379 0.217 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.233 0.235 0.221
16 11.182 0.357 0.225 1.973 1.982 1.974 1.982 1.969 0.007
0.005 0.008 0.005 0.007 0.233 0.236 0.221
17 11.171 0.300 0.299 1.981 1.969 1.969 1.980 1.970 0.005
0.007 0.008 0.006 0.003 0.228 0.234 0.211
18 11.175 0.396 0.192 1.970 1.984 1.974 1.984 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.227 0.225
19 11.190 0.330 0.292 1.975 1.977 1.964 1.971 1.979 0.004
0.007 0.009 0.008 0.005 0.215 0.232 0.222
20 11.180 0.312 0.299 1.975 1.977 1.966 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.219 0.233 0.218
21 11.193 0.322 0.251 1.971 1.977 1.974 1.980 1.973 0.006
0.006 0.007 0.003 0.005 0.241 0.239 0.238
22 11.172 0.332 0.280 1.971 1.979 1.970 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.210 0.232 0.216
23 11.177 0.333 0.282 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.210 0.231 0.218
24 11.198 0.331 0.245 1.973 1.977 1.975 1.980 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.238 0.236
37 11.238 0.444 0.182 1.978 1.980 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
38 11.179 0.357 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.230
39 11.181 0.359 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
40 11.240 0.445 0.182 1.977 1.981 1.977 1.980 1.975 0.006
0.004 0.007 0.005 0.006 0.236 0.226 0.232
41 11.191 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.229
42 11.186 0.361 0.223 1.978 1.979 1.974 1.979 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.229
43 11.196 0.382 0.212 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.006 0.005 0.230 0.229 0.228
44 11.184 0.332 0.241 1.977 1.980 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.185 0.335 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.234
46 11.193 0.376 0.215 1.977 1.977 1.973 1.980 1.979 0.005
0.006 0.007 0.005 0.005 0.230 0.229 0.229
47 11.212 0.385 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.233 0.233
48 11.214 0.390 0.211 1.977 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
63 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 0.229 0.229 0.231
64 11.161 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.174 0.331 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.161 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.228
68 11.184 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.235 0.231
69 11.178 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
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 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.231
72 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 0.230 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.067 0.509 0.035 0.210 0.244 0.215 0.107 0.071 0.113
0.143 0.108 0.069 0.105 0.140
134 2.090 0.552 0.032 0.216 0.244 0.219 0.112 0.065 0.106
0.137 0.103 0.067 0.101 0.139
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 342 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.46582011 0.42313605 0.38276346 1 1 O
0.50319398 0.92435191 0.38292033 1 2 O
0.99573306 0.17228615 0.37974562 1 3 O
0.97462087 0.67281795 0.37898006 1 4 O
0.64878694 0.15189173 0.38298611 1 5 O
0.65198461 0.66315011 0.38107796 1 6 O
0.81477193 0.41356584 0.37934803 1 7 O
0.79847446 0.93056884 0.38174237 1 8 O
0.17015252 0.43018782 0.38250210 1 9 O
0.15463960 0.91212752 0.37859586 1 10 O
0.31384260 0.16647498 0.38187317 1 11 O
0.32121853 0.64952132 0.38217075 1 12 O
0.64979584 0.32739575 0.37155613 2 13 Zn
0.65444312 0.81147251 0.36280788 2 14 Zn
0.98555242 0.33714491 0.36926403 2 15 Zn
0.98366384 0.83745965 0.36907959 2 16 Zn
0.31184471 0.31381478 0.36288109 2 17 Zn
0.32068256 0.82838081 0.37152555 2 18 Zn
0.45937142 0.09363980 0.36168636 2 19 Zn
0.50860966 0.58740149 0.36114865 2 20 Zn
0.15140329 0.07820593 0.36860589 2 21 Zn
0.12457967 0.59473438 0.36183885 2 22 Zn
0.84625864 0.09844436 0.36183367 2 23 Zn
0.81717725 0.57857236 0.36817884 2 24 Zn
0.64540309 0.32755625 0.32752195 1 25 O
0.65057742 0.82931538 0.32223311 1 26 O
0.98656442 0.33067354 0.32519180 1 27 O
0.98211734 0.83090663 0.32490696 1 28 O
0.31798744 0.32907877 0.32240214 1 29 O
0.32392668 0.82819857 0.32736988 1 30 O
0.48500300 0.08095000 0.32198140 1 31 O
0.48356021 0.58079216 0.32114298 1 32 O
0.15345227 0.08076196 0.32357154 1 33 O
0.15340636 0.58102297 0.32173234 1 34 O
0.81582264 0.08137147 0.32204259 1 35 O
0.81552276 0.58044113 0.32332229 1 36 O
0.81651062 0.41175750 0.31143341 2 37 Zn
0.81944871 0.91235670 0.30886316 2 38 Zn
0.14893114 0.41196865 0.30876752 2 39 Zn
0.15230549 0.91164241 0.31143880 2 40 Zn
0.48691451 0.41135857 0.30899830 2 41 Zn
0.48178595 0.91190950 0.30914976 2 42 Zn
0.65100406 0.16956196 0.30781882 2 43 Zn
0.65399797 0.66236207 0.30731120 2 44 Zn
0.31519626 0.16195228 0.30742621 2 45 Zn
0.31778773 0.67178436 0.30772649 2 46 Zn
0.98837558 0.16468979 0.30883357 2 47 Zn
0.98095553 0.66431339 0.30882718 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31984049 0.50374101 0.39407381 4 133 Al
0.65095819 0.00313440 0.39367719 4 134 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 -4.6320 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.0868 -118090.2701 -118090.2701 0.0459 -4.1965
Dipole moment in unit cell = 0.0000 -0.0000 -3.1130 D
Electric field for dipole correction = 0.000000 0.000000 0.000860 Ry/Bohr/e
siesta: 2 -118090.1647 -118089.9802 -118089.9802 0.0325 -4.2172
Dipole moment in unit cell = 0.0000 -0.0000 -3.7715 D
Electric field for dipole correction = 0.000000 0.000000 0.001042 Ry/Bohr/e
siesta: 3 -118090.0574 -118090.1302 -118090.1302 0.0158 -4.2232
Dipole moment in unit cell = 0.0000 -0.0000 -3.9465 D
Electric field for dipole correction = 0.000000 0.000000 0.001091 Ry/Bohr/e
siesta: 4 -118090.0465 -118090.0753 -118090.0753 0.0080 -4.2091
Dipole moment in unit cell = 0.0000 -0.0000 -4.1407 D
Electric field for dipole correction = 0.000000 0.000000 0.001145 Ry/Bohr/e
siesta: 5 -118090.0443 -118090.0487 -118090.0487 0.0090 -4.1927
Dipole moment in unit cell = 0.0000 -0.0000 -4.2394 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 6 -118090.0392 -118090.0317 -118090.0317 0.0017 -4.2025
Dipole moment in unit cell = 0.0000 -0.0000 -4.2487 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 7 -118090.0392 -118090.0309 -118090.0309 0.0023 -4.2052
Dipole moment in unit cell = 0.0000 -0.0000 -4.1491 D
Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 8 -118090.0394 -118090.0323 -118090.0323 0.0011 -4.2102
Dipole moment in unit cell = 0.0000 -0.0000 -4.1484 D
Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 9 -118090.0394 -118090.0324 -118090.0324 0.0011 -4.2100
Dipole moment in unit cell = 0.0000 -0.0000 -4.1745 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 10 -118090.0392 -118090.0355 -118090.0355 0.0005 -4.2087
Dipole moment in unit cell = 0.0000 -0.0000 -4.1725 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0368
siesta: Atomic forces (eV/Ang):
1 -0.178653 0.143000 -0.014247
2 0.154401 0.121965 -0.094851
3 -0.299494 0.008068 0.173828
4 0.178697 -0.239686 0.101093
5 -0.032167 -0.282803 -0.077825
6 -0.228342 -0.107781 0.061214
7 0.035552 -0.210826 0.039091
8 0.036099 0.074401 -0.013519
9 0.160551 0.236608 0.008006
10 0.029684 0.003152 0.117091
11 0.389386 -0.191560 0.004419
12 0.007810 0.130957 -0.031374
13 0.093039 0.371135 0.035994
14 0.035240 -0.003483 -0.011071
15 -0.118238 0.128207 0.193498
16 -0.064597 0.063900 0.075271
17 -0.228099 -0.157889 0.042473
18 -0.018935 0.074591 0.009259
19 -0.022291 -0.020555 0.236297
20 -0.033057 0.010915 0.134051
21 0.215695 0.077363 -0.019740
22 -0.053572 0.368790 0.026904
23 0.020887 -0.104271 0.071035
24 -0.030878 0.045055 -0.053265
25 0.003598 0.067402 0.008881
26 0.007012 0.020969 0.092940
27 0.002268 -0.030416 0.073803
28 0.003081 -0.059437 0.053176
29 -0.003785 0.049713 0.007413
30 -0.033708 0.078260 0.083706
31 0.096079 0.042265 -0.174623
32 -0.067094 0.036699 0.037708
33 -0.066849 -0.000982 0.128526
34 0.010852 0.104356 -0.013743
35 0.015765 0.108278 -0.133430
36 0.049601 0.026697 0.150822
37 -0.014092 -0.035487 -0.110310
38 0.031865 -0.024472 0.021389
39 0.028486 0.021045 0.032310
40 -0.011258 0.060629 -0.084391
41 -0.017569 -0.013467 0.035066
42 0.046910 -0.014932 -0.035269
43 0.021983 0.198664 0.004591
44 0.021131 -0.076341 -0.078588
45 -0.039890 -0.007023 -0.122352
46 -0.051153 -0.191830 0.030269
47 0.045250 0.008816 -0.019353
48 -0.013088 0.062990 -0.009365
49 -0.106035 -0.122947 0.894013
50 -0.064767 0.000806 0.221172
51 0.050556 -0.028411 0.199911
52 0.114704 -0.104546 0.888173
53 0.044554 -0.070402 0.366801
54 -0.038415 -0.030722 0.436112
55 -0.054715 0.070131 0.503423
56 -0.057061 0.053277 0.158989
57 -0.000314 0.032674 0.538255
58 -0.007396 0.017752 0.521832
59 0.068513 0.044951 0.216746
60 0.044374 0.088779 0.404200
61 0.093581 -0.000351 -0.054620
62 0.072344 -0.081461 -0.016694
63 -0.023051 -0.004825 -0.130133
64 0.023686 0.005341 -0.101340
65 -0.060191 -0.098021 -0.021068
66 -0.088124 0.017416 -0.037943
67 -0.039446 -0.005711 -0.226515
68 -0.138709 0.076174 -0.284606
69 -0.093426 -0.015657 -0.147153
70 0.096359 -0.017399 -0.131782
71 0.135330 0.082864 -0.281038
72 0.045451 -0.003588 -0.222566
73 -0.020903 0.008860 0.045713
74 -0.015029 0.011788 0.014344
75 0.010901 0.008190 0.076565
76 -0.004747 0.003598 0.076218
77 0.014986 0.016493 0.016122
78 0.024491 0.000818 0.038511
79 0.012578 0.002014 0.095000
80 0.024797 -0.007987 0.062837
81 0.010429 0.002709 0.041283
82 -0.010620 0.005603 0.038973
83 -0.021069 -0.011551 0.070567
84 -0.012039 0.001057 0.097266
85 0.007877 0.043240 0.061993
86 -0.005953 0.044367 0.066518
87 -0.021153 0.035800 0.047728
88 -0.015791 0.044858 0.042111
89 0.011181 0.042341 0.040147
90 0.018712 0.031064 0.050381
91 -0.016697 -0.015596 -0.134250
92 -0.010538 -0.021103 -0.125957
93 0.010926 -0.011532 -0.124336
94 0.018828 -0.027365 -0.141243
95 0.004853 -0.024226 -0.152820
96 -0.008798 -0.026979 -0.149488
97 0.004631 0.023334 0.173626
98 0.004120 0.019995 0.170713
99 -0.001624 0.021578 0.166785
100 0.001514 0.020604 0.164284
101 -0.002474 0.020444 0.173129
102 -0.004017 0.022512 0.172692
103 -0.000599 -0.020365 0.024870
104 -0.001609 -0.018918 0.027448
105 -0.002051 -0.018851 0.031055
106 0.000396 -0.017351 0.029483
107 0.003019 -0.018955 0.027476
108 0.002457 -0.017987 0.025260
109 0.000138 -0.167723 -0.176692
110 -0.000364 -0.165298 -0.176544
111 -0.002954 -0.169150 -0.173054
112 -0.002819 -0.165499 -0.173818
113 0.001740 -0.166811 -0.175557
114 0.002259 -0.167859 -0.172540
115 -0.001233 0.068317 -0.203785
116 -0.000014 0.067719 -0.202898
117 0.002574 0.068918 -0.205361
118 0.001172 0.066710 -0.207959
119 -0.001639 0.066430 -0.208375
120 -0.003029 0.068269 -0.205185
121 -0.000187 0.066579 -0.340881
122 -0.000045 0.066705 -0.338778
123 -0.000757 0.067151 -0.336239
124 -0.000638 0.067671 -0.335952
125 0.000866 0.066000 -0.349317
126 0.000906 0.065096 -0.351042
127 -0.000015 -0.029781 -0.204810
128 0.000019 -0.030105 -0.207360
129 -0.000063 -0.030829 -0.209859
130 -0.000143 -0.030738 -0.209542
131 0.000094 -0.028850 -0.196494
132 0.000057 -0.028690 -0.195862
133 -0.075140 -0.406297 -0.304611
134 -0.154359 -0.006532 -0.344859
----------------------------------------
Tot -0.090670 0.261675 -0.179388
----------------------------------------
Max 0.894013
Res 0.139031 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.406297 constrained
Stress-tensor-Voigt (kbar): -17.67 -18.60 -8.21 0.01 -0.57 0.03
(Free)E + p*V (eV/cell) -118040.9817
Target enthalpy (eV/cell) -118090.0368
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.813 -0.018 1.736 1.732 1.733 -0.095 -0.083 -0.098
0.006 0.005 0.004 0.006 0.007
2 6.745 1.810 -0.016 1.732 1.738 1.729 -0.093 -0.084 -0.097
0.006 0.004 0.003 0.006 0.007
3 6.786 1.856 -0.035 1.667 1.880 1.682 -0.078 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.788 1.853 -0.034 1.663 1.889 1.684 -0.077 -0.141 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.753 1.805 -0.016 1.715 1.742 1.756 -0.097 -0.084 -0.094
0.008 0.007 0.003 0.004 0.006
6 6.773 1.876 -0.041 1.668 1.819 1.700 -0.073 -0.129 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.790 1.841 -0.030 1.693 1.927 1.637 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.759 1.816 -0.020 1.740 1.734 1.741 -0.095 -0.083 -0.102
0.007 0.004 0.004 0.006 0.008
9 6.755 1.817 -0.020 1.741 1.731 1.737 -0.094 -0.083 -0.101
0.007 0.005 0.004 0.006 0.008
10 6.798 1.838 -0.030 1.696 1.936 1.638 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.766 1.879 -0.041 1.672 1.810 1.694 -0.074 -0.127 -0.081
0.006 0.007 0.007 0.008 0.006
12 6.760 1.809 -0.018 1.727 1.735 1.759 -0.102 -0.082 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.780 1.857 -0.037 1.761 1.709 1.759 -0.100 -0.099 -0.101
0.006 0.006 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.782 1.735 1.773 -0.108 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.759 1.748 1.740 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.795 1.858 -0.040 1.757 1.753 1.738 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.784 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.760 1.713 1.761 -0.099 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.822 1.860 -0.046 1.778 1.724 1.784 -0.108 -0.097 -0.109
0.007 0.008 0.006 0.007 0.007
32 6.822 1.860 -0.046 1.775 1.728 1.784 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.007 0.007
33 6.797 1.858 -0.040 1.744 1.770 1.736 -0.098 -0.109 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.819 1.860 -0.045 1.771 1.734 1.778 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.820 1.860 -0.045 1.774 1.733 1.778 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.800 1.858 -0.041 1.743 1.773 1.739 -0.098 -0.110 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.773 1.757 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.753 1.754 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.774 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.772 1.752 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.769 1.751 1.773 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.759 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.855 -0.044 1.770 1.760 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.183 0.395 0.195 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.008 0.006 0.008 0.214 0.232 0.225
14 11.169 0.307 0.292 1.981 1.970 1.969 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.194 0.372 0.219 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.236 0.220
16 11.186 0.367 0.219 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.219
17 11.169 0.300 0.297 1.981 1.970 1.969 1.980 1.970 0.005
0.007 0.008 0.006 0.003 0.227 0.234 0.211
18 11.177 0.396 0.193 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.212 0.230 0.225
19 11.182 0.318 0.296 1.974 1.977 1.966 1.971 1.978 0.004
0.007 0.009 0.008 0.005 0.215 0.233 0.220
20 11.175 0.309 0.298 1.973 1.977 1.967 1.972 1.979 0.004
0.007 0.008 0.007 0.005 0.217 0.233 0.219
21 11.198 0.341 0.239 1.972 1.979 1.975 1.981 1.973 0.006
0.005 0.007 0.003 0.005 0.240 0.237 0.235
22 11.169 0.328 0.280 1.971 1.979 1.969 1.973 1.979 0.004
0.007 0.008 0.007 0.005 0.210 0.232 0.217
23 11.171 0.325 0.285 1.971 1.979 1.969 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.210 0.232 0.217
24 11.199 0.342 0.238 1.972 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.241 0.237 0.235
37 11.232 0.436 0.185 1.978 1.981 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.178 0.353 0.224 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.231
39 11.179 0.353 0.225 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
40 11.231 0.434 0.186 1.977 1.981 1.977 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.188 0.362 0.222 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.187 0.361 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.230 0.230
43 11.192 0.373 0.216 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.230 0.229 0.230
44 11.182 0.334 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.185 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
46 11.188 0.367 0.219 1.977 1.978 1.973 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.229 0.229
47 11.210 0.385 0.213 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.232 0.233
48 11.207 0.384 0.212 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.232
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 0.230 0.229 0.231
62 11.173 0.329 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.231 0.231
63 11.164 0.320 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 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 0.229 0.229 0.231
65 11.173 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.232 0.231
66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.228
68 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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
70 11.177 0.347 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.231
72 11.169 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 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.081 0.524 0.034 0.214 0.242 0.217 0.109 0.070 0.111
0.141 0.106 0.072 0.102 0.139
134 2.086 0.517 0.034 0.211 0.247 0.216 0.113 0.069 0.110
0.144 0.110 0.069 0.105 0.142
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0278
* Maximum dynamic memory allocated = 343 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.46419706 0.42377434 0.38247198 1 1 O
0.50465049 0.92454275 0.38233517 1 2 O
0.99638362 0.17200475 0.38026439 1 3 O
0.97452247 0.67225496 0.37949586 1 4 O
0.64857913 0.15065260 0.38220803 1 5 O
0.65090583 0.66172004 0.38191115 1 6 O
0.81468147 0.41285949 0.37960501 1 7 O
0.79894865 0.93150262 0.38139652 1 8 O
0.17127323 0.43240946 0.38220824 1 9 O
0.15432001 0.91200257 0.37911189 1 10 O
0.31466992 0.16518358 0.38234539 1 11 O
0.32151467 0.64973423 0.38165441 1 12 O
0.65127616 0.32739997 0.37206816 2 13 Zn
0.65481178 0.80921181 0.36278183 2 14 Zn
0.98465956 0.33744514 0.36990574 2 15 Zn
0.98319460 0.83784752 0.36965708 2 16 Zn
0.30900154 0.31160894 0.36297963 2 17 Zn
0.32061268 0.82856679 0.37199385 2 18 Zn
0.45793252 0.09300876 0.36149981 2 19 Zn
0.51001576 0.58693696 0.36121397 2 20 Zn
0.15313678 0.07790785 0.36872837 2 21 Zn
0.12250557 0.59897138 0.36182618 2 22 Zn
0.84892169 0.09816284 0.36170363 2 23 Zn
0.81722780 0.57879361 0.36813202 2 24 Zn
0.64537930 0.32879157 0.32789525 1 25 O
0.65081017 0.82895780 0.32234954 1 26 O
0.98678493 0.33033165 0.32544365 1 27 O
0.98210858 0.83059329 0.32538409 1 28 O
0.31787514 0.32899392 0.32250698 1 29 O
0.32394882 0.82969766 0.32783540 1 30 O
0.48556035 0.08155537 0.32155998 1 31 O
0.48291660 0.58141850 0.32114941 1 32 O
0.15286530 0.08105000 0.32411318 1 33 O
0.15347326 0.58193952 0.32172406 1 34 O
0.81631725 0.08206730 0.32183301 1 35 O
0.81597433 0.58072791 0.32388124 1 36 O
0.81637972 0.41188669 0.31154753 2 37 Zn
0.81981836 0.91202720 0.30891707 2 38 Zn
0.14926291 0.41236946 0.30884609 2 39 Zn
0.15204475 0.91175362 0.31172272 2 40 Zn
0.48651780 0.41147192 0.30903074 2 41 Zn
0.48227682 0.91176930 0.30905547 2 42 Zn
0.65138856 0.17244417 0.30790301 2 43 Zn
0.65427267 0.66218799 0.30726207 2 44 Zn
0.31477496 0.16168358 0.30732869 2 45 Zn
0.31748684 0.67264055 0.30778454 2 46 Zn
0.98908460 0.16491556 0.30873763 2 47 Zn
0.98039492 0.66516149 0.30880804 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31925057 0.50184190 0.39313027 4 133 Al
0.64926854 0.00244363 0.39336272 4 134 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 -4.8865 D
Electric field for dipole correction = 0.000000 0.000000 0.001351 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1163 -118089.9548 -118089.9548 0.0411 -4.2144
Dipole moment in unit cell = 0.0000 -0.0000 -2.3457 D
Electric field for dipole correction = 0.000000 0.000000 0.000648 Ry/Bohr/e
siesta: 2 -118090.2919 -118090.0238 -118090.0238 0.0527 -4.1093
Dipole moment in unit cell = 0.0000 -0.0000 -3.8691 D
Electric field for dipole correction = 0.000000 0.000000 0.001069 Ry/Bohr/e
siesta: 3 -118090.0977 -118090.0100 -118090.0100 0.0181 -4.1857
Dipole moment in unit cell = 0.0000 -0.0000 -3.9230 D
Electric field for dipole correction = 0.000000 0.000000 0.001084 Ry/Bohr/e
siesta: 4 -118090.0952 -118090.0165 -118090.0165 0.0162 -4.1878
Dipole moment in unit cell = 0.0000 -0.0000 -4.4285 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 5 -118090.0883 -118090.0521 -118090.0521 0.0060 -4.1869
Dipole moment in unit cell = 0.0000 -0.0000 -4.3074 D
Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e
siesta: 6 -118090.0851 -118090.0665 -118090.0665 0.0025 -4.2065
Dipole moment in unit cell = 0.0000 -0.0000 -4.3328 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 7 -118090.0847 -118090.0731 -118090.0731 0.0024 -4.2137
Dipole moment in unit cell = 0.0000 -0.0000 -4.3697 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 8 -118090.0841 -118090.0775 -118090.0775 0.0008 -4.2051
Dipole moment in unit cell = 0.0000 -0.0000 -4.3684 D
Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 9 -118090.0841 -118090.0777 -118090.0777 0.0007 -4.2050
Dipole moment in unit cell = 0.0000 -0.0000 -4.3482 D
Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: 10 -118090.0841 -118090.0810 -118090.0810 0.0004 -4.2072
Dipole moment in unit cell = 0.0000 -0.0000 -4.3494 D
Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0816
siesta: Atomic forces (eV/Ang):
1 0.337133 -0.260291 -0.130950
2 -0.310947 -0.147673 -0.078173
3 -0.189350 0.042037 0.087062
4 -0.131690 0.036097 0.286594
5 -0.054807 -0.199232 0.027672
6 -0.023750 0.079462 -0.031491
7 0.082411 0.153184 0.128654
8 -0.134830 -0.016631 0.052763
9 -0.606421 -0.284773 -0.197258
10 0.053033 0.026131 0.136571
11 0.386612 -0.110857 -0.026124
12 -0.035068 -0.082490 0.093513
13 -0.320364 0.213871 -0.184959
14 0.106000 0.190272 0.101944
15 0.181254 -0.036223 -0.062966
16 -0.085077 -0.028961 0.018052
17 -0.251466 -0.180980 -0.057505
18 -0.011824 0.006912 -0.164187
19 0.010719 -0.066971 0.068453
20 -0.045269 0.080424 0.018218
21 -0.140246 0.104151 0.097192
22 0.268457 -0.222848 -0.193363
23 -0.229263 -0.100391 0.062947
24 -0.124562 -0.054714 0.097218
25 -0.003442 0.088302 -0.071364
26 0.018847 0.010303 0.039229
27 -0.001658 0.055405 0.049459
28 -0.015861 -0.008356 0.019407
29 -0.016453 -0.007876 0.019602
30 -0.013958 -0.038396 -0.083959
31 0.034156 0.038160 0.012722
32 0.051747 0.005166 0.039582
33 0.039563 -0.007318 -0.033644
34 -0.071298 0.087446 0.012413
35 -0.011790 0.070031 -0.089394
36 -0.018550 0.038382 -0.017472
37 0.072926 -0.073224 -0.105310
38 0.011757 0.098213 0.050187
39 -0.057977 -0.006845 0.088999
40 0.018771 0.042694 -0.158033
41 -0.008446 0.015890 0.100056
42 0.010703 0.024624 0.077128
43 0.017518 -0.251696 0.039981
44 0.001364 -0.092549 -0.007172
45 -0.061416 0.029416 -0.020299
46 -0.011652 -0.185282 0.099076
47 0.065742 0.050000 0.043709
48 0.010744 0.035988 0.015360
49 -0.108963 -0.101930 0.937764
50 -0.055986 -0.025205 0.246315
51 0.049286 -0.028033 0.222796
52 0.105346 -0.096245 0.952004
53 0.046433 -0.072924 0.382955
54 -0.035975 -0.052648 0.397224
55 -0.049577 0.099268 0.500879
56 -0.037526 0.044790 0.165926
57 0.022750 0.035961 0.509405
58 -0.030743 0.023632 0.541290
59 0.044382 0.044745 0.187525
60 0.046203 0.102881 0.415232
61 0.076957 0.003741 -0.027515
62 0.074816 -0.088017 -0.038135
63 -0.002958 0.000722 -0.103528
64 0.008109 0.003040 -0.092959
65 -0.063064 -0.104002 -0.037318
66 -0.075337 0.010358 -0.026456
67 -0.043987 -0.000617 -0.225522
68 -0.140820 0.074252 -0.281225
69 -0.083872 -0.014302 -0.140523
70 0.098159 -0.003255 -0.139455
71 0.130036 0.068865 -0.288440
72 0.046840 0.010439 -0.226568
73 -0.019558 0.007310 0.043692
74 -0.014801 0.012829 0.018783
75 0.009548 0.007184 0.075733
76 -0.002789 0.004611 0.078285
77 0.015195 0.016353 0.014581
78 0.022188 0.002135 0.039217
79 0.012929 0.002002 0.094292
80 0.024649 -0.007469 0.060206
81 0.009018 0.003700 0.041696
82 -0.010513 0.003327 0.039063
83 -0.020170 -0.007449 0.066552
84 -0.011764 -0.001337 0.098857
85 0.007694 0.042250 0.062126
86 -0.004784 0.045519 0.064052
87 -0.021142 0.035343 0.047324
88 -0.016088 0.046533 0.043085
89 0.011350 0.042870 0.043508
90 0.017853 0.031821 0.047627
91 -0.016384 -0.016481 -0.133606
92 -0.009612 -0.020608 -0.125351
93 0.009621 -0.014059 -0.125157
94 0.019327 -0.025990 -0.140878
95 0.005845 -0.025975 -0.152577
96 -0.010240 -0.026237 -0.149165
97 0.004620 0.023432 0.173347
98 0.004164 0.019587 0.171141
99 -0.001579 0.021750 0.166617
100 0.001259 0.020366 0.165016
101 -0.002479 0.020343 0.172767
102 -0.003800 0.022340 0.173612
103 -0.000397 -0.019778 0.025115
104 -0.001679 -0.019292 0.027714
105 -0.002175 -0.018400 0.031087
106 0.000655 -0.017655 0.029557
107 0.002949 -0.018647 0.027943
108 0.002273 -0.018204 0.025082
109 0.000131 -0.167508 -0.176514
110 -0.000507 -0.165480 -0.176856
111 -0.002880 -0.169081 -0.172847
112 -0.002719 -0.165483 -0.174054
113 0.001674 -0.166543 -0.175325
114 0.002305 -0.167992 -0.173025
115 -0.001277 0.067938 -0.203863
116 0.000136 0.068009 -0.202979
117 0.002494 0.068560 -0.205207
118 0.001101 0.066993 -0.208129
119 -0.001524 0.066041 -0.208362
120 -0.003104 0.068521 -0.205078
121 -0.000175 0.066650 -0.341115
122 0.000003 0.066609 -0.338851
123 -0.000733 0.067216 -0.336438
124 -0.000649 0.067569 -0.336021
125 0.000809 0.066100 -0.349546
126 0.000876 0.064928 -0.351152
127 -0.000012 -0.029729 -0.204623
128 0.000023 -0.030092 -0.207142
129 -0.000063 -0.030773 -0.209663
130 -0.000146 -0.030719 -0.209328
131 0.000091 -0.028791 -0.196303
132 0.000054 -0.028683 -0.195646
133 0.118619 0.607885 0.078114
134 0.459767 0.205037 -0.380264
----------------------------------------
Tot -0.601984 -0.295294 -0.417461
----------------------------------------
Max 0.952004
Res 0.148363 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.607885 constrained
Stress-tensor-Voigt (kbar): -18.24 -18.29 -7.99 -0.15 -0.89 -0.06
(Free)E + p*V (eV/cell) -118040.9833
Target enthalpy (eV/cell) -118090.0816
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.814 -0.020 1.742 1.737 1.744 -0.097 -0.083 -0.102
0.006 0.004 0.003 0.006 0.008
2 6.761 1.813 -0.020 1.739 1.740 1.744 -0.097 -0.083 -0.102
0.006 0.004 0.003 0.006 0.008
3 6.782 1.858 -0.035 1.665 1.874 1.684 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.790 1.855 -0.035 1.670 1.882 1.683 -0.079 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.757 1.805 -0.017 1.717 1.744 1.758 -0.098 -0.084 -0.095
0.008 0.007 0.003 0.003 0.005
6 6.765 1.881 -0.042 1.668 1.801 1.703 -0.073 -0.126 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.795 1.839 -0.030 1.698 1.928 1.636 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
8 6.759 1.814 -0.020 1.742 1.738 1.737 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
9 6.776 1.819 -0.023 1.747 1.737 1.757 -0.097 -0.083 -0.109
0.007 0.004 0.004 0.007 0.008
10 6.797 1.838 -0.030 1.698 1.934 1.637 -0.083 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.766 1.882 -0.042 1.673 1.799 1.700 -0.074 -0.125 -0.081
0.006 0.007 0.008 0.008 0.006
12 6.758 1.807 -0.017 1.717 1.744 1.759 -0.099 -0.084 -0.095
0.008 0.007 0.003 0.003 0.005
25 6.780 1.858 -0.038 1.760 1.709 1.759 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.858 -0.045 1.782 1.734 1.774 -0.108 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.788 1.858 -0.039 1.756 1.745 1.738 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.757 1.750 1.738 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.781 1.858 -0.038 1.762 1.710 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.725 1.781 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.820 1.860 -0.045 1.774 1.730 1.781 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.796 1.858 -0.040 1.746 1.763 1.740 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.817 1.860 -0.045 1.768 1.736 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.817 1.860 -0.045 1.771 1.733 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.799 1.858 -0.041 1.747 1.764 1.743 -0.099 -0.108 -0.099
0.006 0.008 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.759 1.752 1.754 -0.101 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.805 1.855 -0.040 1.757 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.768 1.752 1.773 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.769 1.753 1.773 -0.105 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.764 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.391 0.196 1.970 1.983 1.974 1.984 1.974 0.008
0.005 0.008 0.005 0.008 0.214 0.230 0.223
14 11.171 0.310 0.293 1.981 1.969 1.969 1.981 1.970 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.195 0.375 0.218 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.233 0.235 0.220
16 11.186 0.366 0.219 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.233 0.235 0.220
17 11.167 0.300 0.299 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.209
18 11.175 0.393 0.193 1.971 1.984 1.974 1.984 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.224
19 11.180 0.316 0.298 1.974 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.214 0.233 0.221
20 11.176 0.305 0.301 1.974 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.220
21 11.200 0.337 0.242 1.973 1.978 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.241 0.238 0.236
22 11.166 0.324 0.284 1.971 1.979 1.970 1.971 1.978 0.004
0.006 0.008 0.007 0.006 0.208 0.232 0.218
23 11.173 0.329 0.283 1.971 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.210 0.232 0.217
24 11.201 0.340 0.239 1.973 1.979 1.975 1.980 1.974 0.005
0.005 0.007 0.003 0.005 0.241 0.237 0.236
37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.181 0.359 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
39 11.183 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
40 11.237 0.442 0.182 1.978 1.981 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.188 0.364 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.230
43 11.193 0.376 0.214 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.006 0.005 0.230 0.228 0.230
44 11.186 0.339 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.235
46 11.191 0.372 0.216 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.234
48 11.210 0.385 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
63 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 0.229 0.229 0.231
64 11.161 0.319 0.242 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.231
69 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 0.229
70 11.178 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 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.055 0.492 0.036 0.211 0.243 0.210 0.112 0.072 0.107
0.142 0.107 0.069 0.108 0.144
134 2.066 0.510 0.035 0.211 0.244 0.213 0.111 0.069 0.108
0.142 0.109 0.067 0.105 0.141
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 344 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.46473002 0.42356474 0.38256769 1 1 O
0.50417221 0.92448009 0.38252732 1 2 O
0.99616999 0.17209715 0.38009404 1 3 O
0.97455478 0.67243983 0.37932649 1 4 O
0.64864737 0.15105949 0.38246353 1 5 O
0.65126007 0.66218963 0.38163756 1 6 O
0.81471117 0.41309143 0.37952063 1 7 O
0.79879294 0.93119600 0.38151009 1 8 O
0.17090522 0.43167994 0.38230474 1 9 O
0.15442496 0.91204360 0.37894244 1 10 O
0.31439825 0.16560763 0.38219033 1 11 O
0.32141743 0.64966432 0.38182396 1 12 O
0.65079007 0.32739858 0.37190002 2 13 Zn
0.65469073 0.80995416 0.36279038 2 14 Zn
0.98495275 0.33734655 0.36969502 2 15 Zn
0.98334869 0.83772015 0.36946745 2 16 Zn
0.30993515 0.31233327 0.36294727 2 17 Zn
0.32063563 0.82850572 0.37184007 2 18 Zn
0.45840501 0.09321598 0.36156107 2 19 Zn
0.50955404 0.58708950 0.36119252 2 20 Zn
0.15256755 0.07800573 0.36868815 2 21 Zn
0.12318664 0.59758008 0.36183034 2 22 Zn
0.84804723 0.09825528 0.36174633 2 23 Zn
0.81721120 0.57872096 0.36814739 2 24 Zn
0.64538711 0.32838593 0.32777267 1 25 O
0.65073374 0.82907522 0.32231131 1 26 O
0.98671252 0.33044392 0.32536095 1 27 O
0.98211145 0.83069618 0.32522742 1 28 O
0.31791202 0.32902178 0.32247255 1 29 O
0.32394155 0.82920540 0.32768254 1 30 O
0.48537733 0.08135659 0.32169836 1 31 O
0.48312795 0.58121283 0.32114730 1 32 O
0.15305804 0.08095541 0.32393532 1 33 O
0.15345129 0.58163855 0.32172677 1 34 O
0.81615484 0.08183881 0.32190183 1 35 O
0.81582605 0.58063374 0.32369770 1 36 O
0.81642270 0.41184427 0.31151005 2 37 Zn
0.81969698 0.91213540 0.30889937 2 38 Zn
0.14915397 0.41223784 0.30882029 2 39 Zn
0.15213036 0.91171710 0.31162949 2 40 Zn
0.48664807 0.41143470 0.30902009 2 41 Zn
0.48211564 0.91181534 0.30908643 2 42 Zn
0.65126230 0.17149774 0.30787537 2 43 Zn
0.65418247 0.66224515 0.30727820 2 44 Zn
0.31491330 0.16177181 0.30736072 2 45 Zn
0.31758564 0.67235940 0.30776548 2 46 Zn
0.98885178 0.16484142 0.30876914 2 47 Zn
0.98057901 0.66488300 0.30881433 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31944428 0.50246551 0.39344010 4 133 Al
0.64982337 0.00267045 0.39346598 4 134 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 -4.0319 D
Electric field for dipole correction = 0.000000 0.000000 0.001114 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1020 -118090.1268 -118090.1268 0.0140 -4.1994
Dipole moment in unit cell = 0.0000 -0.0000 -5.2658 D
Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e
siesta: 2 -118090.1194 -118090.0792 -118090.0792 0.0217 -4.1632
Dipole moment in unit cell = 0.0000 -0.0000 -4.4267 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 3 -118090.0960 -118090.1145 -118090.1145 0.0076 -4.2036
Dipole moment in unit cell = 0.0000 -0.0000 -4.3908 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 4 -118090.0956 -118090.1106 -118090.1106 0.0060 -4.2045
Dipole moment in unit cell = 0.0000 -0.0000 -4.2802 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 5 -118090.0964 -118090.1010 -118090.1010 0.0020 -4.2115
Dipole moment in unit cell = 0.0000 -0.0000 -4.2825 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 6 -118090.0960 -118090.0961 -118090.0961 0.0008 -4.2070
Dipole moment in unit cell = 0.0000 -0.0000 -4.2888 D
Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 7 -118090.0960 -118090.0958 -118090.0958 0.0008 -4.2053
Dipole moment in unit cell = 0.0000 -0.0000 -4.2890 D
Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: 8 -118090.0959 -118090.0956 -118090.0956 0.0003 -4.2075
Dipole moment in unit cell = 0.0000 -0.0000 -4.2890 D
Electric field for dipole correction = 0.000000 0.000000 0.001185 Ry/Bohr/e
siesta: E_KS(eV) = -118090.0957
siesta: Atomic forces (eV/Ang):
1 0.158797 -0.119575 -0.091398
2 -0.158037 -0.054417 -0.083338
3 -0.224525 0.031705 0.119084
4 -0.027222 -0.052571 0.223916
5 -0.048584 -0.228134 -0.017432
6 -0.090354 0.018313 0.008169
7 0.066613 0.033898 0.101386
8 -0.078518 0.015773 0.032933
9 -0.333135 -0.105237 -0.125281
10 0.044218 0.017782 0.122349
11 0.385265 -0.140067 -0.012457
12 -0.020142 -0.020184 0.065060
13 -0.177923 0.264232 -0.108729
14 0.076513 0.126489 0.057900
15 0.081833 0.015233 0.034375
16 -0.077251 -0.004906 0.053929
17 -0.285813 -0.217408 -0.008430
18 -0.011270 0.027800 -0.101449
19 -0.000945 -0.053225 0.116690
20 -0.055486 0.056678 0.054346
21 -0.040740 0.098391 0.054650
22 0.140003 -0.021919 -0.116220
23 -0.124442 -0.106384 0.064219
24 -0.095028 -0.022770 0.047704
25 -0.001888 0.078398 -0.044093
26 0.014322 0.015531 0.056848
27 -0.000240 0.027429 0.059201
28 -0.007752 -0.026252 0.034174
29 -0.012169 0.011658 0.014848
30 -0.019748 -0.006552 -0.026078
31 0.056016 0.039492 -0.045917
32 0.011660 0.014752 0.039830
33 0.007785 -0.004371 0.020359
34 -0.043910 0.091648 0.003982
35 -0.003770 0.081747 -0.103436
36 0.002706 0.035826 0.043580
37 0.044976 -0.053644 -0.106004
38 0.017930 0.058162 0.035032
39 -0.029320 -0.002114 0.066347
40 0.009677 0.048516 -0.139797
41 -0.008342 0.006335 0.079310
42 0.021708 0.011248 0.042682
43 0.014267 -0.096676 0.031557
44 0.009182 -0.083510 -0.031320
45 -0.051701 0.021367 -0.049297
46 -0.022408 -0.188220 0.075569
47 0.058139 0.036905 0.028339
48 0.012089 0.032936 0.010374
49 -0.107803 -0.108918 0.922825
50 -0.059383 -0.016235 0.237602
51 0.050137 -0.027887 0.214841
52 0.108308 -0.098803 0.931188
53 0.045131 -0.072203 0.377302
54 -0.036034 -0.045121 0.409362
55 -0.051445 0.089406 0.501207
56 -0.044068 0.047702 0.162622
57 0.015062 0.034821 0.518135
58 -0.022986 0.021588 0.533917
59 0.052587 0.044814 0.196504
60 0.045641 0.097876 0.411030
61 0.082642 0.002369 -0.035989
62 0.074001 -0.085904 -0.030857
63 -0.009668 -0.001108 -0.111805
64 0.013390 0.003808 -0.095298
65 -0.062197 -0.102035 -0.031900
66 -0.079691 0.012708 -0.029803
67 -0.042564 -0.002268 -0.225679
68 -0.140220 0.074871 -0.282103
69 -0.087010 -0.014740 -0.142303
70 0.097596 -0.007951 -0.136736
71 0.131852 0.073582 -0.285754
72 0.046483 0.005679 -0.225023
73 -0.020115 0.007759 0.044529
74 -0.014839 0.012471 0.017414
75 0.010082 0.007475 0.076260
76 -0.003480 0.004305 0.077766
77 0.015125 0.016361 0.015133
78 0.022982 0.001664 0.039145
79 0.012816 0.002041 0.094634
80 0.024689 -0.007656 0.061161
81 0.009463 0.003414 0.041653
82 -0.010493 0.004050 0.039071
83 -0.020432 -0.008775 0.067863
84 -0.011911 -0.000506 0.098484
85 0.007750 0.042588 0.062025
86 -0.005174 0.045161 0.064766
87 -0.021148 0.035497 0.047356
88 -0.015987 0.045986 0.042702
89 0.011295 0.042719 0.042379
90 0.018133 0.031565 0.048410
91 -0.016485 -0.016203 -0.133843
92 -0.009915 -0.020759 -0.125571
93 0.010028 -0.013260 -0.124902
94 0.019172 -0.026430 -0.141022
95 0.005535 -0.025434 -0.152669
96 -0.009776 -0.026478 -0.149312
97 0.004588 0.023406 0.173486
98 0.004126 0.019724 0.171084
99 -0.001558 0.021706 0.166721
100 0.001306 0.020457 0.164859
101 -0.002466 0.020392 0.172934
102 -0.003871 0.022405 0.173373
103 -0.000457 -0.019967 0.025096
104 -0.001658 -0.019184 0.027689
105 -0.002130 -0.018540 0.031141
106 0.000571 -0.017573 0.029580
107 0.002970 -0.018759 0.027862
108 0.002328 -0.018155 0.025204
109 0.000134 -0.167567 -0.176602
110 -0.000457 -0.165415 -0.176805
111 -0.002898 -0.169099 -0.172972
112 -0.002756 -0.165487 -0.174035
113 0.001696 -0.166627 -0.175438
114 0.002290 -0.167947 -0.172935
115 -0.001266 0.068052 -0.203884
116 0.000087 0.067903 -0.203009
117 0.002518 0.068669 -0.205307
118 0.001125 0.066890 -0.208115
119 -0.001557 0.066158 -0.208404
120 -0.003078 0.068430 -0.205162
121 -0.000168 0.066628 -0.341011
122 -0.000009 0.066657 -0.338805
123 -0.000745 0.067205 -0.336352
124 -0.000651 0.067618 -0.335979
125 0.000824 0.066077 -0.349442
126 0.000895 0.064997 -0.351088
127 -0.000011 -0.029749 -0.204713
128 0.000022 -0.030098 -0.207240
129 -0.000065 -0.030796 -0.209754
130 -0.000146 -0.030727 -0.209425
131 0.000092 -0.028813 -0.196393
132 0.000057 -0.028689 -0.195743
133 0.046986 0.264836 -0.054781
134 0.253318 0.130919 -0.371935
----------------------------------------
Tot -0.489907 -0.170348 -0.271516
----------------------------------------
Max 0.931188
Res 0.133956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.385265 constrained
Stress-tensor-Voigt (kbar): -18.05 -18.40 -8.05 -0.10 -0.79 -0.03
(Free)E + p*V (eV/cell) -118041.0195
Target enthalpy (eV/cell) -118090.0957
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.814 -0.020 1.740 1.736 1.740 -0.096 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
2 6.756 1.812 -0.018 1.737 1.739 1.739 -0.096 -0.084 -0.101
0.006 0.004 0.003 0.006 0.007
3 6.783 1.858 -0.035 1.666 1.876 1.683 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.789 1.855 -0.035 1.668 1.885 1.683 -0.078 -0.140 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.756 1.805 -0.016 1.716 1.743 1.757 -0.098 -0.084 -0.094
0.008 0.007 0.003 0.003 0.005
6 6.768 1.880 -0.042 1.668 1.807 1.702 -0.073 -0.127 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.793 1.840 -0.030 1.697 1.928 1.636 -0.083 -0.148 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.759 1.815 -0.020 1.741 1.737 1.739 -0.095 -0.083 -0.102
0.007 0.004 0.004 0.006 0.008
9 6.769 1.818 -0.022 1.745 1.735 1.750 -0.096 -0.083 -0.106
0.007 0.004 0.004 0.006 0.008
10 6.797 1.838 -0.030 1.697 1.935 1.637 -0.083 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.766 1.881 -0.042 1.672 1.803 1.698 -0.074 -0.126 -0.081
0.006 0.007 0.007 0.008 0.006
12 6.758 1.807 -0.018 1.720 1.741 1.759 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.005
25 6.780 1.858 -0.038 1.760 1.709 1.759 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.823 1.858 -0.045 1.782 1.734 1.774 -0.108 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.789 1.858 -0.039 1.757 1.746 1.738 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.757 1.751 1.738 -0.101 -0.106 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.782 1.858 -0.038 1.761 1.711 1.759 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.820 1.860 -0.045 1.777 1.725 1.782 -0.108 -0.097 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.774 1.729 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.796 1.858 -0.040 1.745 1.765 1.739 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.769 1.735 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.818 1.860 -0.045 1.772 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.799 1.858 -0.041 1.746 1.767 1.742 -0.098 -0.109 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.759 1.752 1.754 -0.101 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.773 1.757 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.805 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.752 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.769 1.752 1.773 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.771 1.761 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.769 1.753 1.774 -0.106 -0.105 -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 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.178 0.392 0.196 1.970 1.983 1.974 1.983 1.974 0.007
0.005 0.008 0.006 0.008 0.214 0.231 0.224
14 11.170 0.309 0.292 1.981 1.969 1.969 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.194 0.374 0.218 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
16 11.186 0.366 0.219 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.233 0.235 0.220
17 11.168 0.300 0.298 1.981 1.970 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.210
18 11.176 0.394 0.193 1.971 1.984 1.974 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.180 0.316 0.297 1.974 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.008 0.005 0.214 0.233 0.220
20 11.175 0.307 0.300 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.220
21 11.199 0.338 0.241 1.973 1.978 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.241 0.237 0.235
22 11.167 0.325 0.283 1.971 1.979 1.970 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.209 0.232 0.218
23 11.172 0.328 0.284 1.971 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.210 0.232 0.217
24 11.200 0.340 0.239 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.241 0.237 0.235
37 11.235 0.441 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.180 0.357 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
39 11.182 0.358 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
40 11.235 0.440 0.184 1.978 1.981 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
41 11.189 0.365 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.187 0.363 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
43 11.192 0.375 0.215 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.006 0.005 0.230 0.229 0.230
44 11.185 0.337 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.188 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.235
46 11.190 0.371 0.217 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
48 11.210 0.385 0.212 1.977 1.980 1.975 1.980 1.977 0.005
0.005 0.007 0.005 0.005 0.232 0.231 0.233
61 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
63 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 0.229 0.229 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 0.229 0.229 0.231
65 11.174 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.228
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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
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 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.064 0.502 0.035 0.212 0.243 0.212 0.111 0.072 0.109
0.142 0.107 0.070 0.106 0.143
134 2.073 0.513 0.034 0.211 0.245 0.214 0.112 0.069 0.109
0.143 0.109 0.068 0.105 0.142
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0187
* Maximum dynamic memory allocated = 346 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.46520381 0.42307925 0.38231093 1 1 O
0.50363398 0.92421729 0.38215902 1 2 O
0.99480927 0.17217875 0.38048698 1 3 O
0.97431533 0.67187195 0.37987222 1 4 O
0.64820647 0.14910101 0.38211102 1 5 O
0.65014927 0.66170423 0.38199961 1 6 O
0.81515796 0.41300832 0.37977758 1 7 O
0.79842073 0.93168772 0.38141318 1 8 O
0.16895158 0.43195004 0.38199718 1 9 O
0.15461250 0.91210318 0.37933902 1 10 O
0.31754970 0.16418227 0.38237041 1 11 O
0.32139526 0.64962656 0.38170263 1 12 O
0.65011711 0.32906575 0.37195537 2 13 Zn
0.65540246 0.80980159 0.36286452 2 14 Zn
0.98517319 0.33756870 0.37001514 2 15 Zn
0.98258933 0.83785218 0.36978931 2 16 Zn
0.30666056 0.31003625 0.36297629 2 17 Zn
0.32052425 0.82875907 0.37188775 2 18 Zn
0.45779360 0.09261539 0.36165416 2 19 Zn
0.50974097 0.58725156 0.36129982 2 20 Zn
0.15299935 0.07850063 0.36881991 2 21 Zn
0.12333416 0.59922203 0.36165424 2 22 Zn
0.84826040 0.09746649 0.36178606 2 23 Zn
0.81654085 0.57867040 0.36819782 2 24 Zn
0.64536338 0.32939905 0.32786472 1 25 O
0.65093576 0.82902288 0.32244376 1 26 O
0.98680342 0.33047315 0.32555375 1 27 O
0.98205136 0.83039907 0.32547809 1 28 O
0.31777628 0.32905960 0.32253842 1 29 O
0.32380713 0.82979392 0.32783980 1 30 O
0.48601917 0.08185983 0.32145384 1 31 O
0.48294240 0.58156896 0.32120852 1 32 O
0.15286810 0.08104888 0.32419280 1 33 O
0.15315984 0.58260126 0.32172915 1 34 O
0.81633520 0.08264638 0.32166179 1 35 O
0.81603546 0.58098002 0.32399657 1 36 O
0.81669504 0.41156044 0.31140223 2 37 Zn
0.81998277 0.91236355 0.30897350 2 38 Zn
0.14907997 0.41239291 0.30895079 2 39 Zn
0.15209125 0.91206961 0.31154335 2 40 Zn
0.48642068 0.41152225 0.30915026 2 41 Zn
0.48247985 0.91182732 0.30910954 2 42 Zn
0.65152767 0.17209932 0.30795711 2 43 Zn
0.65436470 0.66164567 0.30721154 2 44 Zn
0.31436003 0.16179359 0.30724731 2 45 Zn
0.31729615 0.67153280 0.30790091 2 46 Zn
0.98957279 0.16516888 0.30877047 2 47 Zn
0.98043146 0.66544691 0.30882153 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31953839 0.50333684 0.39296319 4 133 Al
0.65095708 0.00320539 0.39278733 4 134 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 -5.1266 D
Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1531 -118090.0442 -118090.0442 0.0390 -4.2110
Dipole moment in unit cell = 0.0000 -0.0000 -2.2592 D
Electric field for dipole correction = 0.000000 0.000000 0.000624 Ry/Bohr/e
siesta: 2 -118090.3039 -118090.0918 -118090.0918 0.0446 -4.1269
Dipole moment in unit cell = 0.0000 -0.0000 -4.0742 D
Electric field for dipole correction = 0.000000 0.000000 0.001126 Ry/Bohr/e
siesta: 3 -118090.1425 -118090.0814 -118090.0814 0.0226 -4.2057
Dipole moment in unit cell = 0.0000 -0.0000 -4.1049 D
Electric field for dipole correction = 0.000000 0.000000 0.001135 Ry/Bohr/e
siesta: 4 -118090.1410 -118090.0856 -118090.0856 0.0205 -4.2064
Dipole moment in unit cell = 0.0000 -0.0000 -4.4780 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 5 -118090.1366 -118090.1127 -118090.1127 0.0066 -4.1935
Dipole moment in unit cell = 0.0000 -0.0000 -4.4141 D
Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e
siesta: 6 -118090.1341 -118090.1228 -118090.1228 0.0023 -4.2112
Dipole moment in unit cell = 0.0000 -0.0000 -4.4642 D
Electric field for dipole correction = 0.000000 0.000000 0.001234 Ry/Bohr/e
siesta: 7 -118090.1338 -118090.1261 -118090.1261 0.0020 -4.2123
Dipole moment in unit cell = 0.0000 -0.0000 -4.4825 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 8 -118090.1333 -118090.1291 -118090.1291 0.0006 -4.2151
Dipole moment in unit cell = 0.0000 -0.0000 -4.4799 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 9 -118090.1333 -118090.1291 -118090.1291 0.0006 -4.2148
Dipole moment in unit cell = 0.0000 -0.0000 -4.4728 D
Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 10 -118090.1333 -118090.1314 -118090.1314 0.0003 -4.2140
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: E_KS(eV) = -118090.1317
siesta: Atomic forces (eV/Ang):
1 -0.095536 -0.046434 -0.032208
2 0.091458 0.009879 0.020145
3 -0.015218 -0.077325 0.017167
4 0.028675 0.020364 0.112936
5 0.006694 0.512375 -0.142069
6 0.046412 0.169939 -0.044912
7 -0.035938 0.063198 0.103559
8 0.253462 -0.222271 -0.061244
9 0.110875 -0.007612 -0.021589
10 -0.078430 0.066538 0.109850
11 -0.129609 0.022418 0.155219
12 -0.042674 0.196455 0.004922
13 -0.078717 -0.096461 -0.112864
14 0.047485 -0.046243 0.108418
15 0.024982 -0.032729 -0.088541
16 0.092517 -0.102697 0.006577
17 -0.012677 0.169785 0.006654
18 -0.005752 0.027616 -0.129632
19 0.246009 -0.307281 -0.372471
20 -0.005152 0.038387 -0.100499
21 -0.150827 0.004823 0.231648
22 -0.034831 -0.110836 0.052568
23 -0.057891 0.108812 -0.131636
24 0.015631 0.002709 0.128480
25 0.027909 0.018980 -0.077329
26 0.043778 -0.028043 -0.011722
27 0.011249 0.041073 0.023682
28 0.013155 0.066825 0.013130
29 -0.051343 -0.022540 0.037375
30 -0.032957 -0.086452 -0.135270
31 -0.077376 0.033166 0.126193
32 0.051485 -0.017979 0.057921
33 0.048186 0.009825 -0.017595
34 -0.064240 -0.015401 -0.051958
35 0.066141 0.033417 0.064900
36 -0.006154 -0.033609 -0.072341
37 0.034073 0.062375 -0.004391
38 -0.014258 0.022821 0.037028
39 -0.048293 0.015746 0.031624
40 0.004172 -0.057416 -0.055399
41 0.002388 0.012688 0.024124
42 -0.004180 0.016534 0.073033
43 -0.027202 -0.124103 0.026106
44 0.025515 0.054476 0.057281
45 0.018435 -0.016049 0.057171
46 0.051911 0.076559 0.037170
47 0.069774 0.061688 0.047580
48 -0.055621 0.060023 0.003918
49 -0.100874 -0.098875 0.931634
50 -0.047058 -0.029393 0.260828
51 0.044000 -0.026974 0.272201
52 0.100120 -0.086254 0.945442
53 0.042911 -0.069905 0.421757
54 -0.039102 -0.055901 0.401631
55 -0.045410 0.107723 0.493755
56 -0.034334 0.038827 0.157638
57 0.035664 0.040169 0.520869
58 -0.031410 0.023616 0.546267
59 0.031338 0.044355 0.164655
60 0.042010 0.098129 0.446005
61 0.066125 0.004416 -0.019900
62 0.077276 -0.079501 -0.044703
63 0.011800 -0.003521 -0.093284
64 -0.001314 0.001334 -0.093080
65 -0.067487 -0.094684 -0.053741
66 -0.068071 0.013195 -0.028387
67 -0.037831 0.008441 -0.225250
68 -0.120534 0.061159 -0.272237
69 -0.074524 -0.017862 -0.148867
70 0.082019 -0.006205 -0.144627
71 0.114724 0.054793 -0.282924
72 0.043305 0.018510 -0.219242
73 -0.016973 0.007351 0.040891
74 -0.014289 0.011709 0.022495
75 0.006881 0.007966 0.073188
76 -0.001352 0.005015 0.075551
77 0.015326 0.015023 0.018688
78 0.020214 0.001613 0.037696
79 0.011528 0.000657 0.094665
80 0.021375 -0.006238 0.060835
81 0.008244 0.004150 0.044464
82 -0.008197 0.003403 0.041673
83 -0.018007 -0.005143 0.065684
84 -0.010728 -0.002950 0.097201
85 0.005584 0.041484 0.061562
86 -0.003523 0.045065 0.063354
87 -0.018898 0.035430 0.046049
88 -0.015352 0.045763 0.044803
89 0.011214 0.042268 0.046119
90 0.015852 0.032569 0.047036
91 -0.015475 -0.015527 -0.133878
92 -0.008850 -0.021514 -0.127679
93 0.008235 -0.014882 -0.126946
94 0.017859 -0.024881 -0.140227
95 0.006315 -0.025119 -0.151640
96 -0.009545 -0.025534 -0.147840
97 0.004126 0.023424 0.173372
98 0.003978 0.019752 0.170883
99 -0.001153 0.021974 0.166994
100 0.001016 0.020491 0.165449
101 -0.002399 0.020509 0.172266
102 -0.003380 0.022207 0.173384
103 -0.000085 -0.019702 0.025376
104 -0.001355 -0.019437 0.027552
105 -0.002271 -0.018528 0.030794
106 0.000497 -0.017744 0.029264
107 0.002753 -0.018778 0.028095
108 0.002102 -0.018086 0.025453
109 0.000320 -0.167591 -0.176327
110 -0.000504 -0.165554 -0.176680
111 -0.002743 -0.168997 -0.173157
112 -0.002460 -0.165460 -0.173997
113 0.001356 -0.166616 -0.175140
114 0.002046 -0.167908 -0.173297
115 -0.001262 0.067957 -0.204096
116 -0.000036 0.068098 -0.203203
117 0.002283 0.068429 -0.205079
118 0.001006 0.067035 -0.208016
119 -0.001318 0.066087 -0.208403
120 -0.002837 0.068445 -0.205068
121 -0.000243 0.066663 -0.341050
122 -0.000002 0.066616 -0.338794
123 -0.000640 0.067282 -0.336325
124 -0.000576 0.067546 -0.335939
125 0.000771 0.066108 -0.349440
126 0.000829 0.064974 -0.350993
127 -0.000022 -0.029758 -0.204752
128 0.000029 -0.030119 -0.207271
129 -0.000050 -0.030787 -0.209780
130 -0.000139 -0.030738 -0.209462
131 0.000089 -0.028803 -0.196433
132 0.000042 -0.028694 -0.195763
133 -0.128982 -0.294440 -0.036922
134 -0.302225 -0.336088 0.012057
----------------------------------------
Tot -0.093162 -0.338945 -0.191562
----------------------------------------
Max 0.945442
Res 0.136252 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.512375 constrained
Stress-tensor-Voigt (kbar): -17.96 -18.32 -7.96 0.12 -0.59 0.17
(Free)E + p*V (eV/cell) -118041.3464
Target enthalpy (eV/cell) -118090.1317
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.812 -0.018 1.737 1.740 1.731 -0.096 -0.083 -0.098
0.006 0.004 0.003 0.006 0.007
2 6.754 1.811 -0.018 1.736 1.745 1.731 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.007
3 6.780 1.859 -0.035 1.666 1.871 1.684 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.784 1.857 -0.035 1.669 1.877 1.681 -0.078 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.769 1.809 -0.019 1.737 1.743 1.755 -0.105 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.764 1.881 -0.042 1.669 1.800 1.702 -0.073 -0.125 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.793 1.840 -0.030 1.698 1.927 1.635 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
8 6.773 1.817 -0.023 1.745 1.743 1.749 -0.098 -0.084 -0.106
0.007 0.005 0.004 0.006 0.008
9 6.762 1.816 -0.021 1.740 1.740 1.739 -0.095 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.794 1.838 -0.030 1.696 1.933 1.636 -0.082 -0.149 -0.074
0.007 0.006 0.003 0.006 0.005
11 6.769 1.882 -0.042 1.675 1.797 1.702 -0.074 -0.124 -0.081
0.006 0.008 0.008 0.008 0.006
12 6.765 1.809 -0.019 1.728 1.743 1.758 -0.103 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.780 1.858 -0.038 1.762 1.709 1.758 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.782 1.732 1.773 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.788 1.858 -0.039 1.756 1.745 1.737 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.791 1.858 -0.039 1.755 1.748 1.739 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.779 1.858 -0.037 1.761 1.709 1.757 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.044 1.775 1.728 1.778 -0.107 -0.099 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.795 1.858 -0.040 1.747 1.761 1.741 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.817 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.107
0.007 0.008 0.005 0.007 0.007
36 6.797 1.858 -0.041 1.748 1.761 1.742 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.043 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.758 1.751 1.754 -0.101 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
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 6.832 1.856 -0.044 1.771 1.760 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.832 1.856 -0.044 1.771 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.768 1.754 1.773 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.177 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.229 0.224
14 11.171 0.309 0.293 1.981 1.970 1.969 1.981 1.970 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.208
15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.371 0.217 1.974 1.983 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.170 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.210
18 11.174 0.390 0.195 1.970 1.984 1.974 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.212 0.230 0.225
19 11.175 0.307 0.302 1.973 1.976 1.968 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.215 0.234 0.219
20 11.174 0.301 0.305 1.973 1.977 1.967 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.218 0.233 0.220
21 11.206 0.344 0.239 1.974 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.237 0.235
22 11.167 0.323 0.285 1.971 1.979 1.969 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.208 0.231 0.218
23 11.170 0.327 0.285 1.971 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.203 0.342 0.238 1.973 1.978 1.976 1.980 1.974 0.005
0.005 0.007 0.003 0.005 0.242 0.237 0.236
37 11.238 0.444 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.183 0.361 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
39 11.184 0.362 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.230
43 11.191 0.373 0.215 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.006 0.005 0.230 0.228 0.230
44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.190 0.343 0.235 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
46 11.190 0.371 0.216 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.234
48 11.209 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 11.178 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 0.229
70 11.178 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 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.505 0.035 0.209 0.244 0.211 0.111 0.072 0.113
0.144 0.109 0.069 0.106 0.143
134 2.056 0.492 0.036 0.207 0.244 0.210 0.111 0.072 0.111
0.145 0.112 0.067 0.106 0.142
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 347 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.46508422 0.42320179 0.38237574 1 1 O
0.50376984 0.92428362 0.38225198 1 2 O
0.99515273 0.17215816 0.38038780 1 3 O
0.97437577 0.67201529 0.37973447 1 4 O
0.64831776 0.14959535 0.38220000 1 5 O
0.65042964 0.66182675 0.38190823 1 6 O
0.81504519 0.41302930 0.37971272 1 7 O
0.79851468 0.93156360 0.38143764 1 8 O
0.16944470 0.43188186 0.38207481 1 9 O
0.15456516 0.91208814 0.37923892 1 10 O
0.31675425 0.16454204 0.38232496 1 11 O
0.32140086 0.64963609 0.38173326 1 12 O
0.65028697 0.32864494 0.37194140 2 13 Zn
0.65522281 0.80984010 0.36284580 2 14 Zn
0.98511755 0.33751263 0.36993434 2 15 Zn
0.98278100 0.83781886 0.36970807 2 16 Zn
0.30748709 0.31061604 0.36296896 2 17 Zn
0.32055236 0.82869512 0.37187571 2 18 Zn
0.45794793 0.09276698 0.36163066 2 19 Zn
0.50969378 0.58721065 0.36127274 2 20 Zn
0.15289036 0.07837572 0.36878665 2 21 Zn
0.12329692 0.59880759 0.36169869 2 22 Zn
0.84820660 0.09766559 0.36177604 2 23 Zn
0.81671005 0.57868316 0.36818509 2 24 Zn
0.64536937 0.32914333 0.32784148 1 25 O
0.65088477 0.82903609 0.32241032 1 26 O
0.98678048 0.33046577 0.32550508 1 27 O
0.98206653 0.83047406 0.32541482 1 28 O
0.31781054 0.32905006 0.32252179 1 29 O
0.32384105 0.82964538 0.32780011 1 30 O
0.48585716 0.08173281 0.32151556 1 31 O
0.48298924 0.58147907 0.32119307 1 32 O
0.15291604 0.08102529 0.32412781 1 33 O
0.15323340 0.58235827 0.32172855 1 34 O
0.81628968 0.08244254 0.32172238 1 35 O
0.81598260 0.58089262 0.32392113 1 36 O
0.81662630 0.41163208 0.31142945 2 37 Zn
0.81991064 0.91230596 0.30895479 2 38 Zn
0.14909864 0.41235377 0.30891785 2 39 Zn
0.15210112 0.91198063 0.31156509 2 40 Zn
0.48647807 0.41150015 0.30911741 2 41 Zn
0.48238792 0.91182430 0.30910371 2 42 Zn
0.65146069 0.17194748 0.30793648 2 43 Zn
0.65431871 0.66179698 0.30722836 2 44 Zn
0.31449968 0.16178810 0.30727593 2 45 Zn
0.31736922 0.67174144 0.30786672 2 46 Zn
0.98939080 0.16508622 0.30877013 2 47 Zn
0.98046870 0.66530457 0.30881971 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31951464 0.50311691 0.39308357 4 133 Al
0.65067092 0.00307037 0.39295862 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 33
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.2358 D
Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1411 -118090.1539 -118090.1539 0.0290 -4.2048
Dipole moment in unit cell = 0.0000 -0.0000 -5.0919 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 2 -118090.1458 -118090.1296 -118090.1296 0.0130 -4.1853
Dipole moment in unit cell = 0.0000 -0.0000 -4.6494 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 3 -118090.1380 -118090.1434 -118090.1434 0.0144 -4.2030
Dipole moment in unit cell = 0.0000 -0.0000 -4.4974 D
Electric field for dipole correction = 0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 4 -118090.1379 -118090.1393 -118090.1393 0.0052 -4.2125
Dipole moment in unit cell = 0.0000 -0.0000 -4.4348 D
Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 5 -118090.1385 -118090.1379 -118090.1379 0.0019 -4.2150
Dipole moment in unit cell = 0.0000 -0.0000 -4.4260 D
Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e
siesta: 6 -118090.1382 -118090.1375 -118090.1375 0.0005 -4.2087
Dipole moment in unit cell = 0.0000 -0.0000 -4.4301 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 7 -118090.1382 -118090.1374 -118090.1374 0.0005 -4.2092
Dipole moment in unit cell = 0.0000 -0.0000 -4.4278 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 8 -118090.1382 -118090.1377 -118090.1377 0.0001 -4.2088
Dipole moment in unit cell = 0.0000 -0.0000 -4.4278 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1377
siesta: Atomic forces (eV/Ang):
1 -0.036471 -0.065177 -0.047555
2 0.032476 -0.004823 -0.005245
3 -0.066723 -0.050062 0.041987
4 0.014762 0.002710 0.146521
5 -0.006576 0.323669 -0.112160
6 0.012632 0.131748 -0.029965
7 -0.009389 0.055806 0.104864
8 0.166389 -0.161266 -0.037126
9 -0.001547 -0.028787 -0.046370
10 -0.047680 0.054087 0.111268
11 0.005278 -0.026648 0.109309
12 -0.036774 0.140067 0.020846
13 -0.109855 0.009991 -0.108632
14 0.053498 -0.002450 0.102267
15 0.039142 -0.021078 -0.060767
16 0.055565 -0.079086 0.021964
17 -0.104078 0.055446 -0.001847
18 -0.007758 0.025811 -0.123014
19 0.176946 -0.243578 -0.252457
20 -0.021668 0.042546 -0.060340
21 -0.123564 0.027065 0.194308
22 0.007217 -0.101248 0.003130
23 -0.076699 0.052967 -0.085775
24 -0.011139 -0.006378 0.107106
25 0.020642 0.032345 -0.070087
26 0.035890 -0.017404 0.004667
27 0.007980 0.037506 0.033495
28 0.008241 0.042981 0.018848
29 -0.040837 -0.013951 0.030580
30 -0.029538 -0.067891 -0.107643
31 -0.043325 0.035373 0.085163
32 0.041350 -0.009872 0.053491
33 0.038490 0.006553 -0.009191
34 -0.058960 0.010616 -0.038225
35 0.048426 0.045619 0.023583
36 -0.004144 -0.017831 -0.043883
37 0.036454 0.036684 -0.029561
38 -0.006782 0.028932 0.039337
39 -0.046013 0.010727 0.037685
40 0.003958 -0.030764 -0.076809
41 -0.003877 0.011634 0.042099
42 0.004135 0.013479 0.066190
43 -0.012884 -0.115856 0.026322
44 0.019279 0.021588 0.035733
45 -0.008070 -0.001249 0.026670
46 0.029714 0.008406 0.045147
47 0.066702 0.058888 0.045088
48 -0.040933 0.050310 0.006627
49 -0.102510 -0.101431 0.929163
50 -0.050110 -0.026008 0.254936
51 0.045462 -0.027090 0.257913
52 0.102090 -0.089353 0.941562
53 0.043462 -0.070617 0.410915
54 -0.038253 -0.053135 0.403458
55 -0.046901 0.103197 0.495997
56 -0.036758 0.040939 0.158655
57 0.030416 0.038839 0.520268
58 -0.029258 0.023248 0.543102
59 0.036703 0.044378 0.172557
60 0.042828 0.098037 0.437420
61 0.070324 0.003833 -0.023902
62 0.076403 -0.081111 -0.041203
63 0.006328 -0.002905 -0.097842
64 0.002440 0.002007 -0.093625
65 -0.066119 -0.096510 -0.048312
66 -0.071016 0.012999 -0.028720
67 -0.039072 0.005741 -0.225366
68 -0.125478 0.064574 -0.274544
69 -0.077624 -0.017034 -0.147225
70 0.085915 -0.006655 -0.142650
71 0.119017 0.059630 -0.283638
72 0.044121 0.015244 -0.220645
73 -0.017722 0.007444 0.041871
74 -0.014407 0.011893 0.021348
75 0.007644 0.007848 0.074039
76 -0.001880 0.004863 0.076185
77 0.015258 0.015348 0.017862
78 0.020851 0.001665 0.038136
79 0.011832 0.000995 0.094721
80 0.022175 -0.006621 0.061040
81 0.008531 0.003975 0.043853
82 -0.008757 0.003561 0.041121
83 -0.018609 -0.006083 0.066301
84 -0.011002 -0.002356 0.097603
85 0.006098 0.041753 0.061630
86 -0.003915 0.045083 0.063651
87 -0.019437 0.035450 0.046332
88 -0.015509 0.045801 0.044236
89 0.011240 0.042355 0.045165
90 0.016398 0.032323 0.047334
91 -0.015716 -0.015675 -0.133908
92 -0.009107 -0.021327 -0.127206
93 0.008679 -0.014490 -0.126484
94 0.018170 -0.025235 -0.140468
95 0.006114 -0.025198 -0.151917
96 -0.009595 -0.025760 -0.148251
97 0.004226 0.023422 0.173413
98 0.004016 0.019735 0.170948
99 -0.001245 0.021909 0.166932
100 0.001081 0.020476 0.165322
101 -0.002417 0.020474 0.172436
102 -0.003495 0.022256 0.173397
103 -0.000174 -0.019762 0.025330
104 -0.001427 -0.019379 0.027581
105 -0.002256 -0.018536 0.030882
106 0.000516 -0.017697 0.029333
107 0.002799 -0.018779 0.028043
108 0.002165 -0.018095 0.025389
109 0.000272 -0.167588 -0.176380
110 -0.000492 -0.165522 -0.176705
111 -0.002783 -0.169030 -0.173111
112 -0.002536 -0.165471 -0.174001
113 0.001441 -0.166625 -0.175200
114 0.002107 -0.167920 -0.173205
115 -0.001257 0.067984 -0.204040
116 -0.000007 0.068052 -0.203150
117 0.002339 0.068492 -0.205125
118 0.001037 0.066999 -0.208035
119 -0.001379 0.066109 -0.208403
120 -0.002899 0.068441 -0.205078
121 -0.000221 0.066637 -0.341070
122 -0.000006 0.066611 -0.338813
123 -0.000682 0.067249 -0.336351
124 -0.000577 0.067549 -0.335972
125 0.000786 0.066091 -0.349457
126 0.000840 0.064984 -0.351041
127 -0.000019 -0.029752 -0.204706
128 0.000028 -0.030109 -0.207227
129 -0.000054 -0.030785 -0.209738
130 -0.000141 -0.030730 -0.209418
131 0.000090 -0.028802 -0.196388
132 0.000044 -0.028688 -0.195722
133 -0.084352 -0.152584 -0.043323
134 -0.162211 -0.211611 -0.090767
----------------------------------------
Tot -0.247213 -0.317412 -0.213313
----------------------------------------
Max 0.941562
Res 0.128452 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.323669 constrained
Stress-tensor-Voigt (kbar): -17.98 -18.33 -7.98 0.06 -0.63 0.11
(Free)E + p*V (eV/cell) -118041.2869
Target enthalpy (eV/cell) -118090.1377
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.738 1.739 1.733 -0.096 -0.083 -0.098
0.006 0.004 0.003 0.006 0.007
2 6.754 1.811 -0.018 1.736 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.007
3 6.781 1.858 -0.035 1.666 1.872 1.683 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.785 1.856 -0.035 1.668 1.879 1.681 -0.078 -0.139 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.765 1.808 -0.018 1.731 1.743 1.755 -0.103 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.765 1.881 -0.042 1.668 1.802 1.702 -0.073 -0.126 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.793 1.840 -0.030 1.698 1.927 1.635 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
8 6.770 1.816 -0.022 1.744 1.742 1.746 -0.097 -0.084 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.764 1.816 -0.021 1.741 1.739 1.742 -0.096 -0.084 -0.103
0.007 0.004 0.004 0.006 0.008
10 6.795 1.838 -0.030 1.696 1.933 1.636 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.675 1.799 1.701 -0.074 -0.125 -0.081
0.006 0.007 0.008 0.008 0.006
12 6.764 1.809 -0.019 1.726 1.743 1.758 -0.102 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.780 1.858 -0.038 1.762 1.709 1.758 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.782 1.733 1.773 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.788 1.858 -0.039 1.756 1.745 1.738 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.791 1.858 -0.040 1.756 1.749 1.739 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.783 1.731 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.780 1.858 -0.037 1.761 1.710 1.758 -0.100 -0.099 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.775 1.727 1.779 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.775 1.730 1.781 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.796 1.858 -0.040 1.746 1.762 1.741 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.771 1.736 1.778 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.817 1.860 -0.045 1.771 1.734 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.798 1.858 -0.041 1.747 1.763 1.742 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.773 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.758 1.752 1.754 -0.101 -0.104 -0.100
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.768 1.753 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.771 1.760 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.768 1.753 1.773 -0.105 -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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.855 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.177 0.394 0.194 1.970 1.984 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
14 11.171 0.309 0.293 1.981 1.970 1.969 1.981 1.970 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.208
15 11.193 0.372 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.220
16 11.189 0.370 0.217 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.169 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.210
18 11.174 0.391 0.194 1.971 1.984 1.974 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.225
19 11.176 0.309 0.301 1.973 1.977 1.968 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.215 0.234 0.220
20 11.175 0.302 0.304 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.218 0.233 0.220
21 11.204 0.343 0.239 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.237 0.235
22 11.167 0.324 0.284 1.971 1.979 1.970 1.972 1.978 0.004
0.006 0.008 0.007 0.006 0.208 0.231 0.218
23 11.171 0.327 0.285 1.971 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.202 0.342 0.238 1.973 1.978 1.975 1.980 1.974 0.005
0.005 0.007 0.003 0.005 0.242 0.237 0.236
37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.182 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
40 11.237 0.443 0.182 1.978 1.981 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
41 11.190 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.189 0.366 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.230
43 11.191 0.374 0.215 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.006 0.005 0.230 0.228 0.230
44 11.186 0.340 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.235
46 11.190 0.371 0.216 1.977 1.978 1.974 1.979 1.979 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.211 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.234
48 11.209 0.384 0.213 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 11.163 0.322 0.240 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
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 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.229
70 11.178 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 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.505 0.035 0.210 0.244 0.211 0.111 0.072 0.112
0.143 0.109 0.069 0.106 0.143
134 2.060 0.497 0.036 0.208 0.244 0.211 0.111 0.071 0.111
0.145 0.111 0.067 0.106 0.142
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0140
* Maximum dynamic memory allocated = 348 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.46507014 0.42256934 0.38218088 1 1 O
0.50372408 0.92412314 0.38206014 1 2 O
0.99401087 0.17190010 0.38064313 1 3 O
0.97435758 0.67174693 0.38021190 1 4 O
0.64805151 0.15054683 0.38186723 1 5 O
0.64996018 0.66237027 0.38204792 1 6 O
0.81520432 0.41332089 0.37998745 1 7 O
0.79947546 0.93084699 0.38133739 1 8 O
0.16845517 0.43184530 0.38185616 1 9 O
0.15433036 0.91244097 0.37959254 1 10 O
0.31836967 0.16366873 0.38256737 1 11 O
0.32113619 0.65045357 0.38170149 1 12 O
0.64919232 0.32953994 0.37181790 2 13 Zn
0.65594830 0.80974903 0.36302532 2 14 Zn
0.98549790 0.33749807 0.37001014 2 15 Zn
0.98278365 0.83741276 0.36989992 2 16 Zn
0.30512873 0.30979621 0.36298093 2 17 Zn
0.32044306 0.82897619 0.37172834 2 18 Zn
0.45886166 0.09101155 0.36132584 2 19 Zn
0.50963804 0.58754592 0.36124250 2 20 Zn
0.15225472 0.07878530 0.36912318 2 21 Zn
0.12342060 0.59902569 0.36161481 2 22 Zn
0.84778456 0.09758665 0.36167653 2 23 Zn
0.81629737 0.57861974 0.36835946 2 24 Zn
0.64549981 0.32984410 0.32779003 1 25 O
0.65123346 0.82890593 0.32248318 1 26 O
0.98688105 0.33070439 0.32564832 1 27 O
0.98209324 0.83058185 0.32556666 1 28 O
0.31746095 0.32898570 0.32259737 1 29 O
0.32357003 0.82953484 0.32772904 1 30 O
0.48588002 0.08219619 0.32151161 1 31 O
0.48318138 0.58159855 0.32129822 1 32 O
0.15308626 0.08111124 0.32424402 1 33 O
0.15268083 0.58290402 0.32167652 1 34 O
0.81671395 0.08311959 0.32163493 1 35 O
0.81605895 0.58095965 0.32400978 1 36 O
0.81701411 0.41170892 0.31133427 2 37 Zn
0.82000707 0.91259304 0.30904669 2 38 Zn
0.14874430 0.41249553 0.30903571 2 39 Zn
0.15210881 0.91197355 0.31141500 2 40 Zn
0.48633741 0.41161349 0.30924124 2 41 Zn
0.48259892 0.91191079 0.30920743 2 42 Zn
0.65150481 0.17155707 0.30801408 2 43 Zn
0.65454295 0.66162553 0.30724471 2 44 Zn
0.31416682 0.16179155 0.30725624 2 45 Zn
0.31742905 0.67137748 0.30799743 2 46 Zn
0.99021198 0.16560194 0.30883357 2 47 Zn
0.98011253 0.66588754 0.30883255 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31898017 0.50264234 0.39278430 4 133 Al
0.65012049 0.00207478 0.39249222 4 134 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 -4.7897 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 -118090.1714 -118090.0795 -118090.0795 0.0322 -4.2327
Dipole moment in unit cell = 0.0000 -0.0000 -3.9072 D
Electric field for dipole correction = 0.000000 0.000000 0.001080 Ry/Bohr/e
siesta: 2 -118090.2120 -118090.1538 -118090.1538 0.0221 -4.1822
Dipole moment in unit cell = 0.0000 -0.0000 -4.3138 D
Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e
siesta: 3 -118090.1734 -118090.1270 -118090.1270 0.0137 -4.2144
Dipole moment in unit cell = 0.0000 -0.0000 -4.5563 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 4 -118090.1659 -118090.1458 -118090.1458 0.0055 -4.2125
Dipole moment in unit cell = 0.0000 -0.0000 -4.6007 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 5 -118090.1659 -118090.1537 -118090.1537 0.0041 -4.2096
Dipole moment in unit cell = 0.0000 -0.0000 -4.5249 D
Electric field for dipole correction = 0.000000 0.000000 0.001251 Ry/Bohr/e
siesta: 6 -118090.1654 -118090.1608 -118090.1608 0.0013 -4.2252
Dipole moment in unit cell = 0.0000 -0.0000 -4.5285 D
Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 7 -118090.1654 -118090.1608 -118090.1608 0.0012 -4.2208
Dipole moment in unit cell = 0.0000 -0.0000 -4.5814 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 8 -118090.1649 -118090.1626 -118090.1626 0.0005 -4.2207
Dipole moment in unit cell = 0.0000 -0.0000 -4.5733 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1634
siesta: Atomic forces (eV/Ang):
1 -0.178243 0.050473 -0.012025
2 -0.081035 -0.118915 -0.024717
3 -0.035987 -0.008474 -0.015095
4 0.097016 -0.065774 -0.006902
5 0.041133 -0.142868 -0.003574
6 0.005636 0.008194 -0.021996
7 -0.075093 -0.048761 0.035337
8 -0.026465 -0.040799 -0.003622
9 0.086934 -0.023938 -0.006412
10 0.000476 -0.012694 0.084695
11 -0.011594 -0.006313 -0.116851
12 -0.035515 -0.120251 0.037996
13 0.107163 -0.076152 -0.035339
14 0.134456 -0.058412 -0.073025
15 -0.134920 -0.031606 -0.041234
16 0.130149 -0.035515 -0.025498
17 0.152123 -0.040599 0.058968
18 -0.118703 0.031615 -0.044528
19 -0.006035 -0.158198 0.115932
20 0.008537 0.023078 0.050581
21 -0.000311 -0.026345 0.291392
22 -0.162248 0.004565 0.117401
23 -0.013231 0.129405 -0.016687
24 0.082436 0.032227 0.144870
25 0.041824 -0.044753 -0.096829
26 0.003266 0.005647 0.031084
27 -0.001351 0.026321 0.022840
28 0.022170 0.071358 -0.003479
29 -0.039635 0.000025 0.006921
30 -0.015115 -0.029117 -0.089529
31 -0.047606 -0.039865 -0.086633
32 0.017369 -0.009122 -0.015599
33 0.033837 -0.030106 -0.005318
34 -0.035636 -0.027950 -0.033591
35 0.052096 0.001715 0.019761
36 0.003014 -0.024637 -0.045643
37 -0.017981 0.036595 0.023954
38 0.000193 -0.019996 0.000463
39 -0.002666 0.012705 -0.033227
40 -0.026656 -0.000984 0.016128
41 -0.011808 -0.015904 -0.037529
42 0.000469 -0.013357 -0.010732
43 -0.014168 0.039844 0.013489
44 0.030510 0.053337 0.021458
45 -0.008706 0.008319 0.038966
46 0.040613 0.060868 -0.003701
47 0.113933 0.095494 -0.000698
48 -0.082618 0.102103 -0.007486
49 -0.092767 -0.097605 0.925458
50 -0.044538 -0.028984 0.290960
51 0.039272 -0.030143 0.304918
52 0.098978 -0.085507 0.938520
53 0.038912 -0.067720 0.452190
54 -0.040004 -0.051045 0.445755
55 -0.049006 0.101215 0.515227
56 -0.034122 0.037859 0.175192
57 0.041310 0.043795 0.540693
58 -0.034731 0.030231 0.548637
59 0.033104 0.038910 0.176792
60 0.043472 0.098249 0.477668
61 0.066450 0.005902 -0.016422
62 0.076772 -0.076165 -0.046496
63 0.015009 -0.002698 -0.098147
64 -0.004810 -0.000729 -0.091593
65 -0.070658 -0.086387 -0.057976
66 -0.063844 0.012117 -0.022096
67 -0.036163 0.015254 -0.220900
68 -0.111398 0.051430 -0.271850
69 -0.068949 -0.018403 -0.153986
70 0.072385 -0.009977 -0.150096
71 0.107319 0.053027 -0.274596
72 0.043836 0.017668 -0.216751
73 -0.016237 0.007222 0.040474
74 -0.014097 0.011496 0.023397
75 0.005990 0.007703 0.073004
76 -0.000707 0.005486 0.073247
77 0.015634 0.013524 0.021390
78 0.019303 0.002199 0.036588
79 0.010984 -0.000581 0.093757
80 0.020155 -0.004802 0.062585
81 0.007594 0.004004 0.044051
82 -0.007018 0.004244 0.043606
83 -0.016955 -0.005263 0.066115
84 -0.010601 -0.002784 0.097251
85 0.004758 0.042293 0.061565
86 -0.003033 0.044040 0.063263
87 -0.018091 0.036468 0.045463
88 -0.014928 0.044331 0.045830
89 0.011227 0.042393 0.046512
90 0.014935 0.032052 0.047241
91 -0.015236 -0.015321 -0.133339
92 -0.008726 -0.021779 -0.129459
93 0.008358 -0.015097 -0.127440
94 0.017206 -0.024473 -0.140385
95 0.005955 -0.024459 -0.150832
96 -0.009007 -0.025283 -0.148084
97 0.003944 0.023191 0.173527
98 0.003868 0.020079 0.170779
99 -0.000963 0.021765 0.167207
100 0.000935 0.020775 0.165598
101 -0.002417 0.020429 0.172334
102 -0.003180 0.022385 0.173218
103 -0.000088 -0.019714 0.025352
104 -0.001235 -0.019477 0.027756
105 -0.002226 -0.018647 0.030577
106 0.000401 -0.017791 0.029433
107 0.002686 -0.018817 0.027860
108 0.002061 -0.018086 0.025897
109 0.000345 -0.167488 -0.176409
110 -0.000485 -0.165647 -0.176522
111 -0.002711 -0.168790 -0.173408
112 -0.002368 -0.165584 -0.173938
113 0.001297 -0.166509 -0.175208
114 0.001932 -0.167945 -0.173351
115 -0.001214 0.068137 -0.204102
116 -0.000112 0.067926 -0.203382
117 0.002211 0.068573 -0.205091
118 0.000980 0.066831 -0.208046
119 -0.001292 0.066286 -0.208369
120 -0.002736 0.068207 -0.205183
121 -0.000250 0.066669 -0.340476
122 -0.000023 0.066774 -0.338253
123 -0.000628 0.067305 -0.335727
124 -0.000540 0.067697 -0.335388
125 0.000764 0.066113 -0.348855
126 0.000798 0.065159 -0.350411
127 -0.000026 -0.029864 -0.205427
128 0.000031 -0.030209 -0.207949
129 -0.000047 -0.030887 -0.210452
130 -0.000135 -0.030825 -0.210143
131 0.000089 -0.028903 -0.197113
132 0.000035 -0.028778 -0.196437
133 0.027018 0.003604 -0.049910
134 0.122723 0.301337 0.017844
----------------------------------------
Tot 0.204761 -0.424327 0.139470
----------------------------------------
Max 0.938520
Res 0.128694 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.301337 constrained
Stress-tensor-Voigt (kbar): -17.71 -17.99 -7.97 -0.02 -0.67 -0.01
(Free)E + p*V (eV/cell) -118042.0031
Target enthalpy (eV/cell) -118090.1634
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.811 -0.018 1.735 1.740 1.727 -0.095 -0.083 -0.097
0.006 0.004 0.003 0.006 0.007
2 6.760 1.813 -0.020 1.739 1.745 1.736 -0.096 -0.084 -0.101
0.006 0.004 0.003 0.006 0.008
3 6.779 1.859 -0.035 1.666 1.868 1.684 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.780 1.859 -0.035 1.668 1.871 1.681 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.755 1.806 -0.017 1.715 1.744 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.764 1.881 -0.042 1.667 1.800 1.703 -0.072 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.790 1.841 -0.030 1.696 1.924 1.635 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.767 1.816 -0.022 1.742 1.745 1.740 -0.096 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
9 6.766 1.817 -0.022 1.740 1.742 1.741 -0.096 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
10 6.792 1.839 -0.030 1.695 1.930 1.636 -0.082 -0.149 -0.074
0.007 0.006 0.003 0.006 0.005
11 6.762 1.883 -0.042 1.673 1.793 1.701 -0.073 -0.124 -0.082
0.005 0.007 0.008 0.008 0.006
12 6.758 1.808 -0.018 1.717 1.744 1.757 -0.099 -0.084 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.781 1.858 -0.038 1.762 1.711 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.733 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.789 1.858 -0.039 1.757 1.744 1.739 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.790 1.858 -0.039 1.755 1.747 1.739 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.783 1.732 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.781 1.858 -0.038 1.761 1.711 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.777 1.728 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.794 1.859 -0.040 1.745 1.761 1.739 -0.098 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.819 1.860 -0.045 1.772 1.735 1.776 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.796 1.858 -0.041 1.747 1.761 1.741 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.753 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.393 0.194 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.009 0.006 0.008 0.213 0.229 0.224
14 11.170 0.304 0.297 1.981 1.969 1.969 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.208
15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.370 0.218 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.172 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.209
18 11.174 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.173 0.305 0.303 1.974 1.977 1.966 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.214 0.232 0.221
20 11.175 0.300 0.306 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.218 0.233 0.220
21 11.209 0.349 0.237 1.974 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.237 0.236
22 11.169 0.325 0.285 1.972 1.979 1.969 1.972 1.978 0.004
0.006 0.009 0.007 0.005 0.208 0.231 0.219
23 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.218
24 11.206 0.344 0.238 1.974 1.978 1.976 1.980 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.237 0.236
37 11.237 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.184 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.226 0.232
41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.230 0.228 0.230
44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
46 11.189 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.212 0.385 0.214 1.977 1.980 1.975 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.234
48 11.209 0.383 0.214 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
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 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 0.231
64 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 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 0.229 0.228 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 11.178 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 0.229
70 11.178 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 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.078 0.510 0.035 0.209 0.244 0.210 0.114 0.072 0.113
0.144 0.109 0.069 0.107 0.143
134 2.072 0.502 0.035 0.207 0.244 0.208 0.116 0.073 0.112
0.145 0.111 0.068 0.107 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 349 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.46507086 0.42260158 0.38219082 1 1 O
0.50372641 0.92413133 0.38206992 1 2 O
0.99406909 0.17191326 0.38063012 1 3 O
0.97435850 0.67176061 0.38018755 1 4 O
0.64806508 0.15049831 0.38188419 1 5 O
0.64998411 0.66234256 0.38204080 1 6 O
0.81519620 0.41330603 0.37997344 1 7 O
0.79942648 0.93088353 0.38134251 1 8 O
0.16850562 0.43184716 0.38186730 1 9 O
0.15434234 0.91242298 0.37957451 1 10 O
0.31828731 0.16371326 0.38255501 1 11 O
0.32114968 0.65041189 0.38170311 1 12 O
0.64924813 0.32949430 0.37182419 2 13 Zn
0.65591131 0.80975367 0.36301617 2 14 Zn
0.98547850 0.33749881 0.37000627 2 15 Zn
0.98278352 0.83743346 0.36989014 2 16 Zn
0.30524897 0.30983801 0.36298032 2 17 Zn
0.32044864 0.82896186 0.37173586 2 18 Zn
0.45881507 0.09110106 0.36134138 2 19 Zn
0.50964088 0.58752882 0.36124404 2 20 Zn
0.15228713 0.07876442 0.36910603 2 21 Zn
0.12341429 0.59901457 0.36161908 2 22 Zn
0.84780608 0.09759068 0.36168160 2 23 Zn
0.81631841 0.57862298 0.36835057 2 24 Zn
0.64549316 0.32980837 0.32779265 1 25 O
0.65121568 0.82891257 0.32247947 1 26 O
0.98687592 0.33069222 0.32564101 1 27 O
0.98209187 0.83057636 0.32555892 1 28 O
0.31747877 0.32898898 0.32259351 1 29 O
0.32358385 0.82954048 0.32773267 1 30 O
0.48587886 0.08217256 0.32151181 1 31 O
0.48317159 0.58159246 0.32129286 1 32 O
0.15307758 0.08110686 0.32423810 1 33 O
0.15270901 0.58287620 0.32167917 1 34 O
0.81669232 0.08308507 0.32163939 1 35 O
0.81605506 0.58095623 0.32400526 1 36 O
0.81699434 0.41170501 0.31133912 2 37 Zn
0.82000215 0.91257841 0.30904201 2 38 Zn
0.14876237 0.41248830 0.30902970 2 39 Zn
0.15210842 0.91197391 0.31142265 2 40 Zn
0.48634458 0.41160771 0.30923492 2 41 Zn
0.48258817 0.91190638 0.30920214 2 42 Zn
0.65150256 0.17157698 0.30801013 2 43 Zn
0.65453151 0.66163427 0.30724387 2 44 Zn
0.31418379 0.16179138 0.30725724 2 45 Zn
0.31742600 0.67139603 0.30799077 2 46 Zn
0.99017011 0.16557565 0.30883034 2 47 Zn
0.98013069 0.66585782 0.30883189 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31900742 0.50266654 0.39279956 4 133 Al
0.65014856 0.00212554 0.39251600 4 134 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 -4.5537 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1651 -118090.1675 -118090.1675 0.0247 -4.2191
Dipole moment in unit cell = 0.0000 -0.0000 -4.6116 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 2 -118090.1648 -118090.1646 -118090.1646 0.0014 -4.2205
Dipole moment in unit cell = 0.0000 -0.0000 -4.5990 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 3 -118090.1648 -118090.1651 -118090.1651 0.0046 -4.2191
Dipole moment in unit cell = 0.0000 -0.0000 -4.5643 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 4 -118090.1650 -118090.1650 -118090.1650 0.0003 -4.2203
Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1650
siesta: Atomic forces (eV/Ang):
1 -0.171545 0.045706 -0.013461
2 -0.074249 -0.112637 -0.024780
3 -0.037585 -0.009259 -0.012676
4 0.093395 -0.062065 -0.000360
5 0.039809 -0.119809 -0.008710
6 0.006225 0.013587 -0.022274
7 -0.073037 -0.044321 0.038150
8 -0.017641 -0.046355 -0.006455
9 0.083866 -0.024588 -0.007643
10 -0.001449 -0.011063 0.085786
11 -0.010971 -0.008189 -0.106987
12 -0.035309 -0.107419 0.036412
13 0.099530 -0.073898 -0.038259
14 0.129458 -0.055450 -0.065596
15 -0.124504 -0.028744 -0.040950
16 0.126471 -0.039049 -0.022143
17 0.147606 -0.035314 0.055166
18 -0.113411 0.033298 -0.047776
19 0.000139 -0.166771 0.095780
20 0.006838 0.025782 0.044960
21 -0.006287 -0.025118 0.285325
22 -0.154896 -0.002356 0.113657
23 -0.015006 0.125904 -0.018870
24 0.078970 0.030351 0.142604
25 0.040934 -0.041963 -0.095759
26 0.004614 0.004414 0.030185
27 -0.001679 0.026882 0.022498
28 0.021896 0.070029 -0.002911
29 -0.039457 -0.000834 0.006948
30 -0.015736 -0.031002 -0.090209
31 -0.046922 -0.036903 -0.079211
32 0.018125 -0.009231 -0.012899
33 0.034410 -0.028614 -0.006315
34 -0.036406 -0.026470 -0.034541
35 0.051454 0.003652 0.019899
36 0.002680 -0.024406 -0.046074
37 -0.015297 0.036960 0.022450
38 -0.000409 -0.017485 0.002464
39 -0.004150 0.012522 -0.028310
40 -0.025016 -0.002084 0.013040
41 -0.011931 -0.013586 -0.032962
42 -0.000249 -0.011658 -0.006696
43 -0.014568 0.033045 0.013480
44 0.030191 0.052615 0.022295
45 -0.007172 0.007441 0.039575
46 0.040173 0.059321 -0.002515
47 0.110128 0.092158 0.001399
48 -0.080549 0.099527 -0.006471
49 -0.093183 -0.097837 0.925406
50 -0.044581 -0.028785 0.289092
51 0.039424 -0.029925 0.302842
52 0.099055 -0.085648 0.938063
53 0.039236 -0.068107 0.450618
54 -0.040076 -0.051152 0.443561
55 -0.048950 0.101580 0.514505
56 -0.034209 0.037754 0.174321
57 0.040904 0.043660 0.539798
58 -0.034545 0.030119 0.548278
59 0.033275 0.039072 0.176391
60 0.043407 0.098266 0.476055
61 0.066698 0.005653 -0.016670
62 0.076686 -0.076364 -0.046280
63 0.014507 -0.002731 -0.098162
64 -0.004344 -0.000546 -0.091852
65 -0.070426 -0.086910 -0.057565
66 -0.064243 0.011990 -0.022387
67 -0.036366 0.014777 -0.221184
68 -0.112109 0.052171 -0.271856
69 -0.069336 -0.018351 -0.153805
70 0.073029 -0.009789 -0.149788
71 0.107901 0.053452 -0.275027
72 0.043900 0.017566 -0.216855
73 -0.016282 0.007263 0.040557
74 -0.014089 0.011519 0.023197
75 0.006034 0.007706 0.073034
76 -0.000748 0.005495 0.073329
77 0.015611 0.013581 0.021154
78 0.019359 0.002237 0.036648
79 0.011061 -0.000545 0.093711
80 0.020253 -0.004903 0.062540
81 0.007616 0.003975 0.043919
82 -0.007071 0.004220 0.043395
83 -0.017048 -0.005357 0.066096
84 -0.010657 -0.002744 0.097196
85 0.004800 0.042289 0.061488
86 -0.003073 0.044083 0.063194
87 -0.018142 0.036441 0.045431
88 -0.014960 0.044396 0.045659
89 0.011231 0.042388 0.046364
90 0.015008 0.032062 0.047204
91 -0.015274 -0.015319 -0.133333
92 -0.008731 -0.021782 -0.129343
93 0.008375 -0.015075 -0.127359
94 0.017241 -0.024512 -0.140378
95 0.005970 -0.024485 -0.150835
96 -0.009040 -0.025325 -0.148093
97 0.003957 0.023181 0.173497
98 0.003865 0.020049 0.170746
99 -0.000979 0.021744 0.167174
100 0.000942 0.020748 0.165547
101 -0.002411 0.020382 0.172288
102 -0.003209 0.022378 0.173188
103 -0.000077 -0.019691 0.025294
104 -0.001239 -0.019455 0.027707
105 -0.002241 -0.018622 0.030533
106 0.000406 -0.017739 0.029389
107 0.002684 -0.018797 0.027841
108 0.002048 -0.018049 0.025840
109 0.000342 -0.167542 -0.176371
110 -0.000485 -0.165688 -0.176495
111 -0.002714 -0.168851 -0.173378
112 -0.002375 -0.165632 -0.173902
113 0.001305 -0.166566 -0.175170
114 0.001938 -0.167996 -0.173309
115 -0.001215 0.068155 -0.204073
116 -0.000109 0.067961 -0.203350
117 0.002218 0.068599 -0.205050
118 0.000981 0.066866 -0.208028
119 -0.001298 0.066307 -0.208348
120 -0.002740 0.068246 -0.205146
121 -0.000250 0.066564 -0.341196
122 -0.000014 0.066658 -0.338959
123 -0.000630 0.067197 -0.336440
124 -0.000539 0.067583 -0.336099
125 0.000765 0.066003 -0.349560
126 0.000802 0.065041 -0.351115
127 -0.000026 -0.029748 -0.204590
128 0.000031 -0.030093 -0.207114
129 -0.000047 -0.030771 -0.209615
130 -0.000134 -0.030710 -0.209308
131 0.000089 -0.028788 -0.196276
132 0.000035 -0.028663 -0.195600
133 0.021209 -0.003908 -0.047942
134 0.107966 0.276554 0.014276
----------------------------------------
Tot 0.193429 -0.423018 0.119409
----------------------------------------
Max 0.938063
Res 0.127976 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.285325 constrained
Stress-tensor-Voigt (kbar): -17.72 -18.01 -7.96 -0.02 -0.66 -0.01
(Free)E + p*V (eV/cell) -118041.9750
Target enthalpy (eV/cell) -118090.1650
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.811 -0.018 1.736 1.740 1.727 -0.095 -0.083 -0.097
0.006 0.004 0.003 0.006 0.007
2 6.760 1.813 -0.020 1.739 1.745 1.736 -0.096 -0.084 -0.101
0.006 0.004 0.003 0.006 0.008
3 6.779 1.859 -0.035 1.666 1.868 1.684 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.780 1.858 -0.035 1.668 1.872 1.681 -0.078 -0.138 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.755 1.806 -0.017 1.716 1.744 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.764 1.881 -0.042 1.667 1.800 1.703 -0.072 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.790 1.841 -0.030 1.696 1.924 1.635 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.767 1.816 -0.022 1.742 1.744 1.741 -0.096 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
9 6.766 1.817 -0.022 1.741 1.742 1.741 -0.096 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
10 6.792 1.839 -0.030 1.695 1.930 1.636 -0.082 -0.149 -0.074
0.007 0.006 0.003 0.006 0.005
11 6.762 1.883 -0.042 1.673 1.793 1.701 -0.073 -0.124 -0.082
0.005 0.007 0.008 0.008 0.006
12 6.758 1.808 -0.018 1.717 1.744 1.757 -0.099 -0.084 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.781 1.858 -0.038 1.762 1.711 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.733 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.789 1.858 -0.039 1.757 1.745 1.739 -0.100 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.790 1.858 -0.039 1.755 1.747 1.739 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.783 1.732 1.772 -0.109 -0.099 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.781 1.858 -0.038 1.761 1.711 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.777 1.728 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.794 1.859 -0.040 1.745 1.761 1.739 -0.098 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.821 1.861 -0.045 1.772 1.736 1.778 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.007 0.007
35 6.818 1.860 -0.045 1.772 1.735 1.776 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.796 1.858 -0.041 1.747 1.761 1.741 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.751 1.755 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.753 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.764 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.393 0.194 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.009 0.006 0.008 0.213 0.229 0.224
14 11.170 0.304 0.297 1.981 1.969 1.969 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.208
15 11.193 0.371 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.370 0.218 1.974 1.982 1.975 1.982 1.970 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.172 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.209
18 11.174 0.391 0.195 1.971 1.984 1.974 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.173 0.305 0.303 1.974 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.214 0.232 0.221
20 11.175 0.300 0.306 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.218 0.233 0.220
21 11.209 0.349 0.237 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.237 0.236
22 11.169 0.325 0.285 1.972 1.979 1.969 1.972 1.978 0.004
0.006 0.009 0.007 0.005 0.208 0.231 0.219
23 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.218
24 11.205 0.344 0.238 1.974 1.978 1.976 1.980 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.237 0.236
37 11.237 0.443 0.182 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.232
38 11.184 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
40 11.238 0.445 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.226 0.232
41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.230 0.230
42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.230
43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.006 0.005 0.230 0.228 0.230
44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
46 11.189 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.230 0.228 0.230
47 11.212 0.385 0.214 1.977 1.980 1.975 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.234
48 11.209 0.383 0.214 1.977 1.980 1.975 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
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 0.229 0.228 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 0.231
64 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.232 0.231
66 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 0.229 0.228 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 11.178 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 0.229
70 11.178 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 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.077 0.510 0.035 0.209 0.244 0.210 0.114 0.072 0.113
0.144 0.109 0.069 0.107 0.143
134 2.071 0.502 0.035 0.207 0.244 0.209 0.116 0.072 0.111
0.145 0.111 0.068 0.107 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0133
* Maximum dynamic memory allocated = 350 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.46390110 0.42241305 0.38203192 1 1 O
0.50319151 0.92335620 0.38189776 1 2 O
0.99299156 0.17167295 0.38079695 1 3 O
0.97497671 0.67120375 0.38053136 1 4 O
0.64814218 0.15048310 0.38163232 1 5 O
0.64968763 0.66281406 0.38211113 1 6 O
0.81481724 0.41325685 0.38022364 1 7 O
0.80000011 0.93009536 0.38126140 1 8 O
0.16835891 0.43167685 0.38169919 1 9 O
0.15416321 0.91261266 0.37994660 1 10 O
0.31937813 0.16303553 0.38258381 1 11 O
0.32072013 0.65037258 0.38172989 1 12 O
0.64913150 0.32970713 0.37168291 2 13 Zn
0.65730960 0.80936339 0.36305611 2 14 Zn
0.98491118 0.33732004 0.37000504 2 15 Zn
0.98364035 0.83691200 0.36999827 2 16 Zn
0.30454598 0.30904005 0.36306424 2 17 Zn
0.31960318 0.82935949 0.37156437 2 18 Zn
0.45947496 0.08885880 0.36125228 2 19 Zn
0.50964690 0.58792153 0.36128360 2 20 Zn
0.15178623 0.07891275 0.36973814 2 21 Zn
0.12245642 0.59915807 0.36171372 2 22 Zn
0.84740028 0.09827082 0.36158409 2 23 Zn
0.81655462 0.57875492 0.36867096 2 24 Zn
0.64586393 0.33006808 0.32762485 1 25 O
0.65149833 0.82884455 0.32257321 1 26 O
0.98693710 0.33102168 0.32577502 1 27 O
0.98225914 0.83106405 0.32566445 1 28 O
0.31695993 0.32893768 0.32265750 1 29 O
0.32328203 0.82927927 0.32755830 1 30 O
0.48557816 0.08229070 0.32140085 1 31 O
0.48343268 0.58162459 0.32135108 1 32 O
0.15343294 0.08100134 0.32431329 1 33 O
0.15206442 0.58311482 0.32159451 1 34 O
0.81734611 0.08359471 0.32160349 1 35 O
0.81612823 0.58086169 0.32400631 1 36 O
0.81717061 0.41197679 0.31130113 2 37 Zn
0.82006893 0.91268308 0.30911165 2 38 Zn
0.14847878 0.41266383 0.30907605 2 39 Zn
0.15194487 0.91195660 0.31133221 2 40 Zn
0.48616249 0.41160991 0.30927924 2 41 Zn
0.48273865 0.91190052 0.30926781 2 42 Zn
0.65143591 0.17148888 0.30808449 2 43 Zn
0.65489731 0.66181864 0.30728609 2 44 Zn
0.31389526 0.16183743 0.30729705 2 45 Zn
0.31774071 0.67148082 0.30808160 2 46 Zn
0.99150676 0.16648707 0.30887800 2 47 Zn
0.97932934 0.66686088 0.30883232 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31876535 0.50230141 0.39251831 4 133 Al
0.65048143 0.00302655 0.39219913 4 134 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 -4.7715 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 -118090.1926 -118090.1827 -118090.1827 0.0183 -4.2351
Dipole moment in unit cell = 0.0000 -0.0000 -3.9974 D
Electric field for dipole correction = 0.000000 0.000000 0.001105 Ry/Bohr/e
siesta: 2 -118090.2069 -118090.1877 -118090.1877 0.0131 -4.2124
Dipole moment in unit cell = 0.0000 -0.0000 -4.2894 D
Electric field for dipole correction = 0.000000 0.000000 0.001186 Ry/Bohr/e
siesta: 3 -118090.1948 -118090.1883 -118090.1883 0.0066 -4.2250
Dipole moment in unit cell = 0.0000 -0.0000 -4.5886 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.1905 -118090.1873 -118090.1873 0.0019 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.5978 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 5 -118090.1904 -118090.1872 -118090.1872 0.0019 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5731 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 6 -118090.1902 -118090.1885 -118090.1885 0.0007 -4.2290
Dipole moment in unit cell = 0.0000 -0.0000 -4.5807 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 7 -118090.1900 -118090.1887 -118090.1887 0.0006 -4.2297
Dipole moment in unit cell = 0.0000 -0.0000 -4.5811 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 8 -118090.1899 -118090.1889 -118090.1889 0.0005 -4.2296
Dipole moment in unit cell = 0.0000 -0.0000 -4.5751 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1895
siesta: Atomic forces (eV/Ang):
1 0.047046 -0.031856 -0.043427
2 0.190461 0.041556 0.044700
3 0.001734 0.058851 0.015458
4 -0.026474 0.051619 0.014940
5 0.051664 0.040883 -0.033719
6 0.049424 -0.116561 0.025971
7 -0.072600 -0.041646 -0.003221
8 -0.163848 0.117962 0.026400
9 0.004180 -0.071878 -0.006539
10 0.009425 -0.042823 0.084783
11 0.013133 -0.049727 -0.146286
12 -0.030355 -0.076969 -0.001426
13 0.076218 -0.065846 -0.012632
14 0.227206 0.079747 -0.087716
15 -0.079755 0.010910 -0.018499
16 0.028297 0.025626 -0.053273
17 0.171296 0.028512 -0.000552
18 -0.066729 -0.081924 0.003640
19 -0.157746 0.008800 0.108613
20 -0.006433 -0.015802 0.035868
21 0.091294 -0.035341 0.088825
22 -0.044096 -0.091944 -0.098429
23 0.043611 -0.011483 -0.027390
24 0.031216 -0.007516 0.203700
25 0.035214 -0.062891 -0.024851
26 -0.014519 0.035339 -0.003729
27 -0.029310 0.026157 0.023151
28 0.008382 0.046106 0.025188
29 0.006903 0.013812 0.007684
30 -0.014633 0.041294 -0.009003
31 -0.011511 -0.058090 -0.063965
32 0.017522 -0.004957 -0.027564
33 0.003336 -0.051386 0.051677
34 -0.031656 0.023709 0.060080
35 0.031527 -0.001576 -0.011630
36 0.008842 0.010040 0.033016
37 -0.018140 -0.006149 0.004707
38 -0.006896 0.025351 -0.034752
39 0.037956 0.028793 -0.055546
40 0.002165 0.059791 0.030753
41 -0.041664 -0.012965 -0.062705
42 0.007088 -0.025928 -0.075689
43 0.018550 0.043147 -0.026320
44 0.022764 0.014566 -0.019704
45 -0.030532 0.026022 -0.000546
46 -0.046180 -0.026659 -0.037730
47 0.139387 0.118416 -0.042747
48 -0.084506 0.136363 -0.025019
49 -0.085880 -0.094846 0.925476
50 -0.040840 -0.035566 0.326217
51 0.032605 -0.036588 0.318577
52 0.091742 -0.087208 0.933095
53 0.037553 -0.067008 0.468451
54 -0.036357 -0.057818 0.468560
55 -0.047923 0.099870 0.531183
56 -0.029503 0.039346 0.198037
57 0.050324 0.052620 0.558538
58 -0.045729 0.044546 0.551205
59 0.029283 0.038480 0.186468
60 0.046790 0.098209 0.496366
61 0.062904 0.012397 -0.005710
62 0.076188 -0.075889 -0.050300
63 0.016605 0.001149 -0.091442
64 -0.011307 0.000151 -0.087744
65 -0.067131 -0.079496 -0.060277
66 -0.056660 0.012679 -0.008758
67 -0.036297 0.013684 -0.217246
68 -0.104064 0.043010 -0.269380
69 -0.064936 -0.018095 -0.161441
70 0.069153 -0.010653 -0.161305
71 0.102703 0.046185 -0.269377
72 0.039662 0.018990 -0.218801
73 -0.014788 0.006484 0.040744
74 -0.013784 0.011405 0.024650
75 0.005725 0.006892 0.070463
76 0.000674 0.005609 0.071511
77 0.014781 0.011826 0.021664
78 0.017561 0.002781 0.036183
79 0.010749 -0.000234 0.091718
80 0.018901 -0.003749 0.062480
81 0.006561 0.004215 0.043434
82 -0.006742 0.004665 0.045122
83 -0.015912 -0.004328 0.065694
84 -0.009640 -0.002941 0.097288
85 0.004887 0.042639 0.061586
86 -0.002507 0.043495 0.062717
87 -0.017248 0.036930 0.046629
88 -0.014460 0.043981 0.047388
89 0.010243 0.042352 0.047959
90 0.013923 0.031857 0.047161
91 -0.014615 -0.015719 -0.132709
92 -0.007963 -0.021462 -0.130301
93 0.008181 -0.015833 -0.127789
94 0.016685 -0.024165 -0.140793
95 0.005519 -0.024443 -0.150095
96 -0.009229 -0.024329 -0.147562
97 0.003748 0.023082 0.173067
98 0.003770 0.020185 0.170604
99 -0.000983 0.021690 0.167145
100 0.000798 0.020968 0.165805
101 -0.002183 0.020374 0.172089
102 -0.002948 0.022508 0.173114
103 -0.000011 -0.019558 0.025246
104 -0.001127 -0.019572 0.027854
105 -0.002142 -0.018592 0.030100
106 0.000473 -0.017967 0.029180
107 0.002547 -0.018703 0.027574
108 0.001891 -0.018215 0.025880
109 0.000257 -0.167450 -0.176186
110 -0.000524 -0.165850 -0.176402
111 -0.002543 -0.168665 -0.173376
112 -0.002214 -0.165762 -0.173908
113 0.001221 -0.166365 -0.175181
114 0.001813 -0.168058 -0.173428
115 -0.001145 0.068182 -0.204074
116 -0.000066 0.067950 -0.203492
117 0.002070 0.068603 -0.205004
118 0.000833 0.066816 -0.208029
119 -0.001229 0.066277 -0.208175
120 -0.002634 0.068196 -0.205120
121 -0.000225 0.066611 -0.340851
122 -0.000005 0.066738 -0.338587
123 -0.000613 0.067256 -0.336049
124 -0.000520 0.067667 -0.335685
125 0.000714 0.066047 -0.349221
126 0.000748 0.065123 -0.350717
127 -0.000023 -0.029820 -0.205072
128 0.000032 -0.030170 -0.207593
129 -0.000042 -0.030831 -0.210096
130 -0.000130 -0.030772 -0.209786
131 0.000082 -0.028850 -0.196760
132 0.000029 -0.028732 -0.196077
133 -0.067869 0.117811 0.045128
134 0.068147 -0.182000 0.076592
----------------------------------------
Tot 0.434647 -0.186317 0.100583
----------------------------------------
Max 0.933095
Res 0.128790 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.227206 constrained
Stress-tensor-Voigt (kbar): -17.81 -18.22 -7.84 0.03 -0.62 -0.04
(Free)E + p*V (eV/cell) -118041.8132
Target enthalpy (eV/cell) -118090.1895
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.083 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.754 1.812 -0.019 1.735 1.747 1.729 -0.095 -0.085 -0.098
0.006 0.005 0.004 0.006 0.008
3 6.781 1.859 -0.036 1.669 1.868 1.683 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.670 1.868 1.682 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.759 1.808 -0.018 1.720 1.744 1.754 -0.100 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.766 1.880 -0.042 1.669 1.800 1.704 -0.072 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.789 1.842 -0.030 1.695 1.922 1.635 -0.082 -0.147 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.762 1.816 -0.021 1.738 1.745 1.735 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.740 1.745 1.744 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.840 -0.030 1.693 1.929 1.638 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.763 1.882 -0.042 1.673 1.796 1.701 -0.073 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
12 6.757 1.807 -0.017 1.717 1.744 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.791 1.858 -0.039 1.758 1.743 1.741 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.791 1.858 -0.040 1.756 1.746 1.741 -0.100 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.782 1.732 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.857 -0.038 1.761 1.713 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.791 1.859 -0.040 1.742 1.761 1.738 -0.097 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.007
35 6.818 1.860 -0.045 1.772 1.734 1.776 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.796 1.858 -0.040 1.745 1.762 1.742 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 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 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.824 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.212 0.229 0.224
14 11.168 0.301 0.298 1.981 1.969 1.970 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.209
15 11.193 0.370 0.219 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.369 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.171 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.209
18 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.171 0.302 0.304 1.974 1.977 1.966 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.232 0.220
20 11.174 0.301 0.306 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.220
21 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
22 11.170 0.324 0.286 1.972 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.218
23 11.168 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.348 0.237 1.974 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.237 0.236
37 11.235 0.441 0.182 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.184 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
40 11.236 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.190 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.340 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
46 11.188 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005
0.006 0.007 0.005 0.005 0.229 0.228 0.230
47 11.213 0.385 0.213 1.977 1.980 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.210 0.383 0.214 1.977 1.980 1.975 1.980 1.978 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
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 0.229 0.227 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 0.231
64 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
66 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 0.229 0.228 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.231 0.229
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 0.231 0.231 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.371 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
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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.072 0.502 0.035 0.207 0.244 0.208 0.115 0.073 0.113
0.145 0.111 0.068 0.108 0.144
134 2.080 0.507 0.035 0.205 0.245 0.208 0.116 0.073 0.115
0.146 0.112 0.068 0.107 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 351 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.46202949 0.42211139 0.38177769 1 1 O
0.50233566 0.92211600 0.38162229 1 2 O
0.99126751 0.17128846 0.38106389 1 3 O
0.97596585 0.67031276 0.38108145 1 4 O
0.64826552 0.15045877 0.38122933 1 5 O
0.64921327 0.66356847 0.38222368 1 6 O
0.81421091 0.41317817 0.38062395 1 7 O
0.80091793 0.92883429 0.38113164 1 8 O
0.16812419 0.43140435 0.38143020 1 9 O
0.15387662 0.91291616 0.38054196 1 10 O
0.32112345 0.16195115 0.38262988 1 11 O
0.32003284 0.65030969 0.38177275 1 12 O
0.64894490 0.33004764 0.37145685 2 13 Zn
0.65954688 0.80873893 0.36312000 2 14 Zn
0.98400345 0.33703400 0.37000308 2 15 Zn
0.98501128 0.83607766 0.37017128 2 16 Zn
0.30342121 0.30776331 0.36319851 2 17 Zn
0.31825045 0.82999569 0.37129000 2 18 Zn
0.46053077 0.08527119 0.36110972 2 19 Zn
0.50965653 0.58854987 0.36134688 2 20 Zn
0.15098479 0.07915009 0.37074953 2 21 Zn
0.12092383 0.59938765 0.36186513 2 22 Zn
0.84675101 0.09935904 0.36142807 2 23 Zn
0.81693255 0.57896604 0.36918357 2 24 Zn
0.64645717 0.33048362 0.32735636 1 25 O
0.65195058 0.82873571 0.32272319 1 26 O
0.98703498 0.33154880 0.32598942 1 27 O
0.98252678 0.83184436 0.32583330 1 28 O
0.31612980 0.32885561 0.32275987 1 29 O
0.32279911 0.82886135 0.32727931 1 30 O
0.48509704 0.08247972 0.32122331 1 31 O
0.48385043 0.58167600 0.32144423 1 32 O
0.15400152 0.08083251 0.32443359 1 33 O
0.15103308 0.58349662 0.32145905 1 34 O
0.81839218 0.08441014 0.32154605 1 35 O
0.81624531 0.58071043 0.32400800 1 36 O
0.81745264 0.41241165 0.31124033 2 37 Zn
0.82017578 0.91285056 0.30922308 2 38 Zn
0.14802503 0.41294469 0.30915022 2 39 Zn
0.15168318 0.91192890 0.31118750 2 40 Zn
0.48587114 0.41161342 0.30935014 2 41 Zn
0.48297942 0.91189113 0.30937287 2 42 Zn
0.65132926 0.17134793 0.30820347 2 43 Zn
0.65548260 0.66211363 0.30735363 2 44 Zn
0.31343361 0.16191111 0.30736075 2 45 Zn
0.31824425 0.67161649 0.30822693 2 46 Zn
0.99364539 0.16794536 0.30895425 2 47 Zn
0.97804718 0.66846578 0.30883300 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31837804 0.50171722 0.39206830 4 133 Al
0.65101403 0.00446816 0.39169215 4 134 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 -4.7543 D
Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.1499 -118090.1317 -118090.1317 0.0246 -4.2531
Dipole moment in unit cell = 0.0000 -0.0000 -4.1970 D
Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e
siesta: 2 -118090.1687 -118090.1315 -118090.1315 0.0168 -4.2119
Dipole moment in unit cell = 0.0000 -0.0000 -4.3714 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 3 -118090.1501 -118090.1362 -118090.1362 0.0085 -4.2241
Dipole moment in unit cell = 0.0000 -0.0000 -4.6123 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 4 -118090.1427 -118090.1359 -118090.1359 0.0028 -4.2372
Dipole moment in unit cell = 0.0000 -0.0000 -4.6117 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 5 -118090.1426 -118090.1358 -118090.1358 0.0027 -4.2371
Dipole moment in unit cell = 0.0000 -0.0000 -4.5608 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 6 -118090.1417 -118090.1381 -118090.1381 0.0011 -4.2379
Dipole moment in unit cell = 0.0000 -0.0000 -4.5957 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 7 -118090.1414 -118090.1390 -118090.1390 0.0006 -4.2371
Dipole moment in unit cell = 0.0000 -0.0000 -4.6015 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 8 -118090.1415 -118090.1391 -118090.1391 0.0007 -4.2377
Dipole moment in unit cell = 0.0000 -0.0000 -4.5855 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 9 -118090.1416 -118090.1405 -118090.1405 0.0002 -4.2405
Dipole moment in unit cell = 0.0000 -0.0000 -4.5857 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1405
siesta: Atomic forces (eV/Ang):
1 0.399722 -0.168708 -0.101682
2 0.570482 0.261995 0.128850
3 0.051457 0.165463 0.065476
4 -0.226906 0.242072 0.077044
5 0.066674 0.315891 -0.125445
6 0.116847 -0.324537 0.105787
7 -0.075962 -0.045999 -0.073266
8 -0.387548 0.397572 0.069058
9 -0.131548 -0.141156 -0.016231
10 0.030768 -0.105245 0.033427
11 0.051274 -0.109719 -0.214094
12 -0.018720 -0.034344 -0.064531
13 0.044385 -0.043071 0.004771
14 0.224826 0.257070 -0.118818
15 0.002951 0.067838 0.023586
16 -0.140367 0.088535 -0.079922
17 0.160963 0.022416 -0.095621
18 0.060181 -0.239284 0.052157
19 -0.449715 0.488214 0.103324
20 -0.025876 -0.086763 0.019083
21 0.231759 -0.039343 -0.045827
22 0.233333 -0.237985 -0.402213
23 0.140743 -0.154863 -0.041267
24 -0.068131 -0.075310 0.265988
25 0.028064 -0.100160 0.075494
26 -0.043442 0.085922 -0.052737
27 -0.075694 0.026403 0.012891
28 -0.012993 0.016577 0.064460
29 0.073690 0.034705 0.008381
30 -0.015075 0.171490 0.115672
31 0.047686 -0.091140 -0.038178
32 0.017579 0.001948 -0.051010
33 -0.047960 -0.089424 0.124254
34 -0.016368 0.100268 0.202402
35 -0.001997 -0.011628 -0.061898
36 0.020176 0.067480 0.151577
37 -0.024682 -0.093987 -0.028038
38 -0.005800 0.079514 -0.107537
39 0.075868 0.046112 -0.099307
40 0.030374 0.146152 0.047822
41 -0.083234 -0.013541 -0.107083
42 0.011581 -0.044966 -0.185177
43 0.069410 0.058547 -0.098932
44 0.013714 -0.064255 -0.095732
45 -0.068974 0.050273 -0.070440
46 -0.169273 -0.186160 -0.106537
47 0.016560 0.150834 -0.080592
48 -0.097373 0.188473 -0.050519
49 -0.073970 -0.089775 0.925253
50 -0.034548 -0.046062 0.385441
51 0.021583 -0.047031 0.344428
52 0.080024 -0.089400 0.923801
53 0.034698 -0.065294 0.497463
54 -0.030621 -0.068494 0.508858
55 -0.046194 0.097084 0.557635
56 -0.021871 0.041756 0.235960
57 0.066411 0.067110 0.589667
58 -0.063944 0.067746 0.556920
59 0.022710 0.037316 0.202627
60 0.052429 0.098153 0.528709
61 0.056955 0.023210 0.011347
62 0.075438 -0.075124 -0.056883
63 0.019908 0.007283 -0.080964
64 -0.022192 0.001268 -0.081707
65 -0.062143 -0.067563 -0.065037
66 -0.045152 0.013720 0.012927
67 -0.036216 0.012013 -0.211228
68 -0.091282 0.028438 -0.265813
69 -0.058073 -0.017825 -0.174180
70 0.063189 -0.011872 -0.180523
71 0.094548 0.034716 -0.260753
72 0.032875 0.021301 -0.222074
73 -0.012341 0.005183 0.041315
74 -0.013331 0.011278 0.027088
75 0.005125 0.005546 0.066632
76 0.002960 0.005844 0.068753
77 0.013477 0.008946 0.022603
78 0.014710 0.003748 0.035732
79 0.010317 0.000227 0.088647
80 0.016723 -0.001926 0.062555
81 0.004916 0.004611 0.042667
82 -0.006185 0.005352 0.048016
83 -0.014090 -0.002750 0.065069
84 -0.007967 -0.003264 0.097683
85 0.005049 0.043254 0.061525
86 -0.001637 0.042540 0.061645
87 -0.015820 0.037720 0.048308
88 -0.013635 0.043322 0.049840
89 0.008639 0.042337 0.050214
90 0.012218 0.031497 0.046836
91 -0.013603 -0.016368 -0.131764
92 -0.006721 -0.020954 -0.131904
93 0.007876 -0.017030 -0.128498
94 0.015800 -0.023622 -0.141586
95 0.004826 -0.024387 -0.148942
96 -0.009563 -0.022751 -0.146808
97 0.003465 0.022859 0.172534
98 0.003596 0.020360 0.170506
99 -0.001025 0.021563 0.167263
100 0.000596 0.021279 0.166343
101 -0.001820 0.020289 0.171860
102 -0.002571 0.022664 0.173169
103 0.000093 -0.019270 0.025253
104 -0.000962 -0.019686 0.028271
105 -0.002031 -0.018491 0.029559
106 0.000568 -0.018256 0.028962
107 0.002312 -0.018473 0.027295
108 0.001578 -0.018367 0.026098
109 0.000118 -0.167381 -0.175848
110 -0.000580 -0.166196 -0.176209
111 -0.002278 -0.168454 -0.173343
112 -0.001960 -0.166055 -0.173866
113 0.001095 -0.166123 -0.175162
114 0.001619 -0.168247 -0.173584
115 -0.001029 0.068288 -0.204038
116 0.000012 0.067998 -0.203712
117 0.001838 0.068677 -0.204868
118 0.000586 0.066802 -0.208036
119 -0.001109 0.066307 -0.207879
120 -0.002465 0.068186 -0.205032
121 -0.000173 0.066500 -0.341224
122 0.000012 0.066689 -0.338911
123 -0.000555 0.067158 -0.336357
124 -0.000456 0.067638 -0.335963
125 0.000629 0.065964 -0.349592
126 0.000668 0.065087 -0.350991
127 -0.000017 -0.029778 -0.204677
128 0.000031 -0.030136 -0.207194
129 -0.000037 -0.030768 -0.209697
130 -0.000121 -0.030714 -0.209385
131 0.000072 -0.028790 -0.196372
132 0.000022 -0.028686 -0.195667
133 -0.222291 0.329730 0.207209
134 0.038270 -0.923683 0.210961
----------------------------------------
Tot 0.461437 0.207684 0.024046
----------------------------------------
Max 0.925253
Res 0.162071 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.923683 constrained
Stress-tensor-Voigt (kbar): -17.92 -18.57 -7.66 0.10 -0.59 -0.10
(Free)E + p*V (eV/cell) -118041.4437
Target enthalpy (eV/cell) -118090.1405
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.812 -0.020 1.738 1.745 1.739 -0.096 -0.083 -0.101
0.006 0.005 0.003 0.006 0.008
2 6.746 1.813 -0.018 1.728 1.750 1.718 -0.094 -0.085 -0.094
0.007 0.005 0.004 0.006 0.008
3 6.783 1.859 -0.036 1.672 1.869 1.682 -0.079 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.781 1.861 -0.036 1.673 1.861 1.683 -0.079 -0.136 -0.077
0.006 0.007 0.006 0.006 0.006
5 6.766 1.810 -0.020 1.728 1.745 1.753 -0.103 -0.082 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.767 1.880 -0.042 1.671 1.799 1.704 -0.072 -0.124 -0.083
0.006 0.007 0.008 0.008 0.006
7 6.787 1.843 -0.030 1.694 1.920 1.636 -0.082 -0.147 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.755 1.815 -0.020 1.732 1.747 1.727 -0.093 -0.084 -0.099
0.007 0.005 0.004 0.006 0.008
9 6.774 1.818 -0.023 1.740 1.749 1.749 -0.097 -0.085 -0.106
0.007 0.005 0.004 0.006 0.008
10 6.794 1.841 -0.030 1.692 1.927 1.642 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.764 1.880 -0.041 1.673 1.800 1.701 -0.073 -0.125 -0.084
0.005 0.007 0.007 0.007 0.006
12 6.755 1.806 -0.016 1.716 1.746 1.752 -0.099 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.780 1.736 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.745 1.742 -0.100 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.818 1.857 -0.044 1.781 1.733 1.770 -0.108 -0.100 -0.106
0.006 0.007 0.006 0.008 0.007
30 6.787 1.857 -0.038 1.761 1.717 1.760 -0.100 -0.101 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.825 1.860 -0.046 1.778 1.732 1.782 -0.109 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
32 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.860 -0.039 1.737 1.761 1.736 -0.096 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.814 1.860 -0.044 1.768 1.734 1.774 -0.105 -0.099 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.817 1.861 -0.045 1.772 1.732 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.005 0.007 0.006
36 6.794 1.858 -0.040 1.742 1.762 1.743 -0.097 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.761 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.826 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
51 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.808 1.855 -0.040 1.761 1.750 1.757 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.824 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.772 1.752 1.768 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.754 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.754 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.396 0.193 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.212 0.229 0.223
14 11.166 0.295 0.301 1.981 1.968 1.970 1.981 1.969 0.005
0.007 0.008 0.006 0.003 0.225 0.235 0.210
15 11.193 0.368 0.220 1.975 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.189 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.169 0.306 0.296 1.980 1.969 1.970 1.981 1.970 0.006
0.007 0.008 0.006 0.003 0.225 0.235 0.208
18 11.175 0.390 0.197 1.971 1.983 1.975 1.982 1.975 0.007
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.168 0.296 0.307 1.973 1.977 1.966 1.971 1.978 0.004
0.007 0.008 0.007 0.005 0.218 0.232 0.219
20 11.173 0.301 0.306 1.973 1.977 1.967 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.220
21 11.210 0.359 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.172 0.323 0.288 1.971 1.978 1.970 1.970 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.233 0.218
23 11.166 0.320 0.290 1.972 1.978 1.968 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.216
24 11.212 0.353 0.236 1.974 1.979 1.976 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.236 0.235
37 11.231 0.437 0.184 1.978 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.230
38 11.186 0.365 0.218 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.229
39 11.184 0.360 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
40 11.234 0.440 0.182 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.230
41 11.189 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.191 0.369 0.218 1.978 1.979 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.229
44 11.188 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
45 11.188 0.338 0.239 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
46 11.187 0.369 0.216 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
47 11.215 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.212 0.384 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.006 0.005 0.005 0.232 0.233 0.234
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 0.229 0.227 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 11.162 0.320 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
64 11.163 0.320 0.241 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.230
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 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 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.371 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
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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.064 0.490 0.036 0.203 0.245 0.206 0.117 0.074 0.113
0.146 0.113 0.067 0.109 0.146
134 2.094 0.514 0.034 0.201 0.245 0.208 0.116 0.075 0.121
0.148 0.114 0.068 0.106 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 352 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.46377313 0.42239242 0.38201454 1 1 O
0.50313299 0.92327140 0.38187892 1 2 O
0.99287367 0.17164666 0.38081520 1 3 O
0.97504435 0.67114282 0.38056897 1 4 O
0.64815061 0.15048144 0.38160477 1 5 O
0.64965520 0.66286565 0.38211883 1 6 O
0.81477578 0.41325147 0.38025101 1 7 O
0.80006287 0.93000913 0.38125253 1 8 O
0.16834286 0.43165822 0.38168079 1 9 O
0.15414362 0.91263342 0.37998731 1 10 O
0.31949747 0.16296138 0.38258696 1 11 O
0.32067313 0.65036828 0.38173282 1 12 O
0.64911875 0.32973041 0.37166745 2 13 Zn
0.65746258 0.80932069 0.36306047 2 14 Zn
0.98484911 0.33730048 0.37000491 2 15 Zn
0.98373409 0.83685495 0.37001010 2 16 Zn
0.30446907 0.30895275 0.36307342 2 17 Zn
0.31951069 0.82940299 0.37154561 2 18 Zn
0.45954715 0.08861349 0.36124253 2 19 Zn
0.50964756 0.58796450 0.36128792 2 20 Zn
0.15173143 0.07892898 0.36980730 2 21 Zn
0.12235163 0.59917376 0.36172407 2 22 Zn
0.84735589 0.09834523 0.36157342 2 23 Zn
0.81658046 0.57876936 0.36870601 2 24 Zn
0.64590450 0.33009650 0.32760649 1 25 O
0.65152926 0.82883711 0.32258346 1 26 O
0.98694379 0.33105772 0.32578968 1 27 O
0.98227744 0.83111741 0.32567600 1 28 O
0.31690317 0.32893207 0.32266450 1 29 O
0.32324901 0.82925070 0.32753922 1 30 O
0.48554526 0.08230363 0.32138871 1 31 O
0.48346125 0.58162811 0.32135745 1 32 O
0.15347182 0.08098980 0.32432151 1 33 O
0.15199390 0.58314093 0.32158525 1 34 O
0.81741764 0.08365047 0.32159956 1 35 O
0.81613624 0.58085135 0.32400643 1 36 O
0.81718989 0.41200653 0.31129697 2 37 Zn
0.82007624 0.91269453 0.30911927 2 38 Zn
0.14844775 0.41268304 0.30908112 2 39 Zn
0.15192697 0.91195470 0.31132231 2 40 Zn
0.48614257 0.41161015 0.30928409 2 41 Zn
0.48275511 0.91189987 0.30927499 2 42 Zn
0.65142862 0.17147924 0.30809262 2 43 Zn
0.65493733 0.66183881 0.30729071 2 44 Zn
0.31386369 0.16184247 0.30730141 2 45 Zn
0.31777514 0.67149010 0.30809154 2 46 Zn
0.99165299 0.16658679 0.30888321 2 47 Zn
0.97924167 0.66697062 0.30883237 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31873887 0.50226147 0.39248754 4 133 Al
0.65051785 0.00312512 0.39216447 4 134 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 -4.1932 D
Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2023 -118090.1872 -118090.1872 0.0208 -4.2179
Dipole moment in unit cell = 0.0000 -0.0000 -5.8018 D
Electric field for dipole correction = 0.000000 0.000000 0.001604 Ry/Bohr/e
siesta: 2 -118090.2213 -118090.1655 -118090.1655 0.0239 -4.1690
Dipole moment in unit cell = 0.0000 -0.0000 -5.0501 D
Electric field for dipole correction = 0.000000 0.000000 0.001396 Ry/Bohr/e
siesta: 3 -118090.1926 -118090.1819 -118090.1819 0.0092 -4.2093
Dipole moment in unit cell = 0.0000 -0.0000 -4.7624 D
Electric field for dipole correction = 0.000000 0.000000 0.001316 Ry/Bohr/e
siesta: 4 -118090.1904 -118090.1841 -118090.1841 0.0044 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.5655 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 5 -118090.1916 -118090.1852 -118090.1852 0.0032 -4.2385
Dipole moment in unit cell = 0.0000 -0.0000 -4.5554 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 6 -118090.1905 -118090.1869 -118090.1869 0.0012 -4.2351
Dipole moment in unit cell = 0.0000 -0.0000 -4.5666 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 7 -118090.1905 -118090.1870 -118090.1870 0.0011 -4.2315
Dipole moment in unit cell = 0.0000 -0.0000 -4.5700 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 8 -118090.1903 -118090.1882 -118090.1882 0.0007 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.5719 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 9 -118090.1902 -118090.1884 -118090.1884 0.0005 -4.2327
Dipole moment in unit cell = 0.0000 -0.0000 -4.5773 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 10 -118090.1901 -118090.1891 -118090.1891 0.0002 -4.2333
Dipole moment in unit cell = 0.0000 -0.0000 -4.5769 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.1895
siesta: Atomic forces (eV/Ang):
1 0.071756 -0.041098 -0.047284
2 0.217151 0.057088 0.051273
3 0.004998 0.065475 0.018574
4 -0.039889 0.064470 0.017313
5 0.053391 0.059845 -0.038355
6 0.054585 -0.130055 0.031307
7 -0.072030 -0.041328 -0.008452
8 -0.178502 0.137711 0.029988
9 -0.005541 -0.076049 -0.006976
10 0.009931 -0.047278 0.082342
11 0.015812 -0.054291 -0.150262
12 -0.029819 -0.073152 -0.006020
13 0.072754 -0.066701 -0.008507
14 0.232917 0.094033 -0.089868
15 -0.075530 0.014752 -0.015655
16 0.018065 0.031298 -0.055303
17 0.169413 0.033620 -0.011929
18 -0.061374 -0.094867 0.008304
19 -0.178134 0.050566 0.108594
20 -0.004775 -0.022447 0.031781
21 0.102624 -0.036699 0.056789
22 -0.030358 -0.100430 -0.118326
23 0.054985 -0.025242 -0.028982
24 0.021538 -0.012777 0.211893
25 0.034954 -0.065414 -0.017451
26 -0.016511 0.038206 -0.006915
27 -0.032755 0.026814 0.022567
28 0.006938 0.044485 0.027375
29 0.012136 0.015094 0.008137
30 -0.015067 0.049888 -0.000793
31 -0.007673 -0.060694 -0.061860
32 0.017924 -0.004094 -0.028886
33 -0.000311 -0.054377 0.056995
34 -0.031052 0.029111 0.069594
35 0.029685 -0.002379 -0.014902
36 0.009562 0.013938 0.040902
37 -0.017992 -0.010948 0.002648
38 -0.006914 0.029510 -0.039275
39 0.040546 0.030921 -0.058054
40 0.006614 0.064889 0.033571
41 -0.045518 -0.013080 -0.065824
42 0.008338 -0.028054 -0.083426
43 0.021240 0.044223 -0.031727
44 0.022391 0.009717 -0.024135
45 -0.033137 0.027422 -0.004905
46 -0.054574 -0.037065 -0.042075
47 0.142002 0.119993 -0.046256
48 -0.085700 0.143495 -0.026029
49 -0.085038 -0.094357 0.925924
50 -0.040219 -0.036176 0.330370
51 0.031592 -0.036942 0.320297
52 0.090920 -0.087489 0.932902
53 0.037552 -0.066999 0.470449
54 -0.036146 -0.058685 0.471710
55 -0.047747 0.099706 0.533395
56 -0.028887 0.039569 0.200638
57 0.051207 0.053390 0.560568
58 -0.046894 0.046135 0.551802
59 0.029040 0.038111 0.187601
60 0.047001 0.098599 0.499040
61 0.062568 0.013128 -0.004437
62 0.076093 -0.075796 -0.050998
63 0.016761 0.001653 -0.090787
64 -0.012045 0.000192 -0.087372
65 -0.066751 -0.078527 -0.060798
66 -0.055829 0.012605 -0.007256
67 -0.036386 0.013518 -0.216770
68 -0.103160 0.042013 -0.269445
69 -0.064354 -0.018139 -0.162494
70 0.068690 -0.010718 -0.162860
71 0.102118 0.045386 -0.269018
72 0.039220 0.019099 -0.219054
73 -0.014547 0.006295 0.040889
74 -0.013710 0.011495 0.024787
75 0.005716 0.006728 0.070158
76 0.000849 0.005658 0.071253
77 0.014619 0.011627 0.021704
78 0.017322 0.002820 0.036172
79 0.010640 -0.000180 0.091468
80 0.018790 -0.003646 0.062426
81 0.006546 0.004230 0.043306
82 -0.006814 0.004723 0.045330
83 -0.015791 -0.004215 0.065505
84 -0.009442 -0.002956 0.097426
85 0.004870 0.042711 0.061513
86 -0.002413 0.043424 0.062573
87 -0.017102 0.036999 0.046740
88 -0.014405 0.043939 0.047522
89 0.010117 0.042375 0.048080
90 0.013774 0.031815 0.047085
91 -0.014534 -0.015752 -0.132614
92 -0.007852 -0.021445 -0.130367
93 0.008147 -0.015927 -0.127774
94 0.016618 -0.024117 -0.140884
95 0.005474 -0.024458 -0.149957
96 -0.009271 -0.024215 -0.147498
97 0.003711 0.023058 0.173069
98 0.003766 0.020175 0.170642
99 -0.000958 0.021657 0.167194
100 0.000767 0.020956 0.165885
101 -0.002150 0.020317 0.172087
102 -0.002909 0.022513 0.173149
103 0.000019 -0.019514 0.025266
104 -0.001108 -0.019551 0.027938
105 -0.002144 -0.018567 0.030093
106 0.000477 -0.017954 0.029188
107 0.002531 -0.018670 0.027610
108 0.001853 -0.018192 0.025916
109 0.000246 -0.167441 -0.176109
110 -0.000523 -0.165866 -0.176340
111 -0.002525 -0.168650 -0.173334
112 -0.002197 -0.165775 -0.173858
113 0.001217 -0.166342 -0.175130
114 0.001799 -0.168070 -0.173403
115 -0.001138 0.068179 -0.204046
116 -0.000059 0.067944 -0.203490
117 0.002056 0.068598 -0.204952
118 0.000812 0.066805 -0.208014
119 -0.001218 0.066269 -0.208128
120 -0.002625 0.068187 -0.205077
121 -0.000223 0.066560 -0.341121
122 0.000000 0.066679 -0.338847
123 -0.000606 0.067210 -0.336316
124 -0.000503 0.067611 -0.335949
125 0.000713 0.066003 -0.349484
126 0.000742 0.065073 -0.350978
127 -0.000022 -0.029775 -0.204729
128 0.000032 -0.030126 -0.207251
129 -0.000042 -0.030784 -0.209752
130 -0.000129 -0.030725 -0.209443
131 0.000081 -0.028802 -0.196419
132 0.000029 -0.028687 -0.195732
133 -0.078944 0.131952 0.057142
134 0.065233 -0.232397 0.084781
----------------------------------------
Tot 0.452071 -0.144894 0.081822
----------------------------------------
Max 0.932902
Res 0.129969 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.232917 constrained
Stress-tensor-Voigt (kbar): -17.81 -18.25 -7.82 0.04 -0.62 -0.05
(Free)E + p*V (eV/cell) -118041.7944
Target enthalpy (eV/cell) -118090.1895
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.083 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.812 -0.019 1.735 1.747 1.728 -0.095 -0.085 -0.098
0.006 0.005 0.004 0.006 0.008
3 6.781 1.859 -0.036 1.669 1.869 1.683 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.670 1.867 1.682 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.721 1.744 1.754 -0.100 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.766 1.880 -0.042 1.669 1.800 1.704 -0.072 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.789 1.842 -0.030 1.695 1.922 1.635 -0.082 -0.147 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.762 1.816 -0.021 1.738 1.745 1.735 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.740 1.745 1.744 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.840 -0.030 1.693 1.929 1.639 -0.082 -0.149 -0.075
0.007 0.006 0.003 0.006 0.006
11 6.763 1.881 -0.042 1.673 1.796 1.701 -0.073 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
12 6.757 1.807 -0.017 1.717 1.745 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.791 1.858 -0.040 1.758 1.743 1.742 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.756 1.746 1.741 -0.100 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.782 1.732 1.771 -0.108 -0.100 -0.106
0.006 0.007 0.006 0.008 0.007
30 6.783 1.857 -0.038 1.761 1.714 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.823 1.860 -0.046 1.777 1.730 1.782 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
32 6.823 1.860 -0.046 1.777 1.730 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.791 1.859 -0.040 1.742 1.761 1.738 -0.097 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.770 1.735 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.007
35 6.818 1.860 -0.045 1.772 1.734 1.776 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
36 6.795 1.858 -0.040 1.745 1.762 1.742 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.827 1.854 -0.042 1.773 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
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 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.824 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.176 0.394 0.194 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.212 0.229 0.224
14 11.168 0.301 0.298 1.981 1.969 1.970 1.981 1.969 0.006
0.007 0.008 0.006 0.003 0.226 0.235 0.209
15 11.193 0.370 0.219 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.369 0.219 1.974 1.982 1.975 1.982 1.971 0.007
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.171 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.235 0.209
18 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.224
19 11.171 0.301 0.304 1.974 1.977 1.966 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.232 0.220
20 11.174 0.301 0.306 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.220
21 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.973 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
22 11.170 0.324 0.286 1.972 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.218
23 11.168 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.208 0.348 0.237 1.974 1.979 1.976 1.980 1.974 0.006
0.005 0.007 0.003 0.005 0.243 0.237 0.236
37 11.234 0.441 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.231
38 11.184 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.230
39 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
40 11.236 0.443 0.181 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
42 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
44 11.187 0.341 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.234
45 11.189 0.340 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
46 11.188 0.370 0.217 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
47 11.213 0.385 0.213 1.977 1.980 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.210 0.383 0.214 1.977 1.980 1.975 1.980 1.978 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
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 0.229 0.227 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.229 0.231
64 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 0.229 0.229 0.231
65 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.233 0.231
66 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 0.229 0.228 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.231 0.229
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 0.231 0.231 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.371 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
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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.072 0.501 0.035 0.207 0.244 0.208 0.115 0.073 0.113
0.145 0.111 0.068 0.108 0.144
134 2.081 0.507 0.035 0.204 0.245 0.208 0.116 0.073 0.116
0.146 0.112 0.068 0.107 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0147
* Maximum dynamic memory allocated = 354 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.46319130 0.42199148 0.38180983 1 1 O
0.50406764 0.92289818 0.38179193 1 2 O
0.99193974 0.17180047 0.38098928 1 3 O
0.97533903 0.67100702 0.38090012 1 4 O
0.64856753 0.15080538 0.38132841 1 5 O
0.64974482 0.66255492 0.38222309 1 6 O
0.81396671 0.41297424 0.38046431 1 7 O
0.79941470 0.93007901 0.38121923 1 8 O
0.16817519 0.43107646 0.38152083 1 9 O
0.15404764 0.91253686 0.38042936 1 10 O
0.32057888 0.16204723 0.38241517 1 11 O
0.32009362 0.64992037 0.38174893 1 12 O
0.64948803 0.32954504 0.37152954 2 13 Zn
0.66023391 0.80950106 0.36297810 2 14 Zn
0.98384828 0.33722335 0.36998322 2 15 Zn
0.98462029 0.83656377 0.37003436 2 16 Zn
0.30494202 0.30842667 0.36313300 2 17 Zn
0.31835259 0.82922450 0.37140272 2 18 Zn
0.45897874 0.08688754 0.36130543 2 19 Zn
0.50962186 0.58819011 0.36136520 2 20 Zn
0.15195060 0.07885501 0.37044896 2 21 Zn
0.12129473 0.59873594 0.36165334 2 22 Zn
0.84735007 0.09881289 0.36144784 2 23 Zn
0.81693262 0.57881564 0.36927205 2 24 Zn
0.64646474 0.32996045 0.32743303 1 25 O
0.65167524 0.82899161 0.32265845 1 26 O
0.98678531 0.33150448 0.32593955 1 27 O
0.98247267 0.83180578 0.32580665 1 28 O
0.31651685 0.32897120 0.32273259 1 29 O
0.32288015 0.82929783 0.32738178 1 30 O
0.48522557 0.08206721 0.32120783 1 31 O
0.48381218 0.58163383 0.32137168 1 32 O
0.15378853 0.08058841 0.32446391 1 33 O
0.15121347 0.58351918 0.32160083 1 34 O
0.81819741 0.08409417 0.32154776 1 35 O
0.81626416 0.58084518 0.32406116 1 36 O
0.81723081 0.41218855 0.31126637 2 37 Zn
0.82009110 0.91295488 0.30913008 2 38 Zn
0.14845748 0.41301491 0.30904635 2 39 Zn
0.15182335 0.91230521 0.31128534 2 40 Zn
0.48568275 0.41153833 0.30923727 2 41 Zn
0.48294439 0.91173636 0.30922417 2 42 Zn
0.65150718 0.17164969 0.30811760 2 43 Zn
0.65541128 0.66205900 0.30729683 2 44 Zn
0.31338905 0.16203846 0.30733067 2 45 Zn
0.31770195 0.67135707 0.30811767 2 46 Zn
0.99377683 0.16808117 0.30886513 2 47 Zn
0.97796469 0.66867976 0.30879852 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31800753 0.50267831 0.39231041 4 133 Al
0.65124132 0.00262233 0.39199175 4 134 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 -4.7048 D
Electric field for dipole correction = 0.000000 0.000000 0.001300 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2173 -118090.2114 -118090.2114 0.0215 -4.2380
Dipole moment in unit cell = 0.0000 -0.0000 -4.3277 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 2 -118090.2305 -118090.2085 -118090.2085 0.0114 -4.2210
Dipole moment in unit cell = 0.0000 -0.0000 -4.4632 D
Electric field for dipole correction = 0.000000 0.000000 0.001234 Ry/Bohr/e
siesta: 3 -118090.2181 -118090.2119 -118090.2119 0.0073 -4.2279
Dipole moment in unit cell = 0.0000 -0.0000 -4.6298 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 4 -118090.2139 -118090.2106 -118090.2106 0.0020 -4.2328
Dipole moment in unit cell = 0.0000 -0.0000 -4.6385 D
Electric field for dipole correction = 0.000000 0.000000 0.001282 Ry/Bohr/e
siesta: 5 -118090.2138 -118090.2105 -118090.2105 0.0020 -4.2338
Dipole moment in unit cell = 0.0000 -0.0000 -4.5957 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 6 -118090.2135 -118090.2117 -118090.2117 0.0009 -4.2341
Dipole moment in unit cell = 0.0000 -0.0000 -4.6061 D
Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 7 -118090.2134 -118090.2119 -118090.2119 0.0008 -4.2353
Dipole moment in unit cell = 0.0000 -0.0000 -4.6210 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 8 -118090.2133 -118090.2121 -118090.2121 0.0003 -4.2323
Dipole moment in unit cell = 0.0000 -0.0000 -4.6121 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2129
siesta: Atomic forces (eV/Ang):
1 0.017798 0.033035 -0.004187
2 0.100347 -0.002060 0.029797
3 0.105106 0.013991 0.018337
4 -0.003801 0.122516 0.002032
5 0.043038 -0.173201 -0.000182
6 0.032474 0.030944 -0.023661
7 0.013718 0.012788 -0.016301
8 0.188471 0.005053 -0.032473
9 -0.030629 -0.051319 0.001646
10 0.017136 -0.049445 0.049512
11 -0.111844 0.054324 0.016758
12 -0.021071 0.166648 -0.077169
13 -0.039834 -0.073269 -0.004678
14 0.128607 -0.133391 0.021041
15 0.040939 0.036263 0.015270
16 -0.105729 0.053918 -0.038167
17 0.176907 0.097519 -0.025365
18 0.112239 -0.102929 0.009217
19 -0.045055 0.203887 -0.152387
20 0.012826 -0.065291 -0.037243
21 -0.047664 0.017047 -0.089102
22 -0.007728 -0.102737 -0.098385
23 0.044583 -0.055398 0.006545
24 -0.043740 -0.073181 0.218966
25 -0.013758 -0.010797 0.008252
26 0.003300 0.029622 -0.078219
27 0.002774 0.054884 -0.020011
28 -0.020840 0.049379 0.047269
29 0.023852 0.021162 -0.024252
30 -0.016231 0.049099 0.066781
31 0.003910 -0.036694 0.052770
32 -0.007753 0.011694 -0.023050
33 -0.020250 -0.004989 0.090752
34 -0.033122 0.064897 0.014861
35 0.056300 0.017284 -0.078648
36 0.022594 0.048529 0.090327
37 -0.024043 -0.009887 0.004523
38 -0.006342 0.058197 -0.048695
39 0.019702 0.007003 -0.009991
40 0.020581 0.015473 0.004434
41 0.013769 -0.002616 -0.011031
42 -0.008217 0.010741 -0.054295
43 0.020789 -0.054834 -0.032389
44 0.024183 -0.047043 -0.011084
45 -0.023451 -0.018878 -0.014806
46 -0.049226 -0.060553 -0.039593
47 -0.044355 0.139641 -0.010817
48 -0.122483 0.160514 -0.010670
49 -0.075731 -0.090583 0.914321
50 -0.035227 -0.048356 0.341829
51 0.030024 -0.039415 0.320127
52 0.081976 -0.088074 0.928559
53 0.029095 -0.064859 0.454992
54 -0.032015 -0.073473 0.445536
55 -0.044962 0.098562 0.516486
56 -0.024588 0.044739 0.203936
57 0.071096 0.068567 0.565169
58 -0.053804 0.063985 0.551490
59 0.015588 0.045314 0.188999
60 0.044054 0.092908 0.503034
61 0.053951 0.021914 0.011643
62 0.072805 -0.082318 -0.053215
63 0.022432 0.007475 -0.075578
64 -0.013024 0.001971 -0.083575
65 -0.061119 -0.077509 -0.068306
66 -0.052612 0.018465 -0.002674
67 -0.030714 0.005502 -0.222002
68 -0.098452 0.040000 -0.266663
69 -0.072619 -0.016722 -0.174121
70 0.069214 -0.004845 -0.178153
71 0.103363 0.034520 -0.262437
72 0.034524 0.020690 -0.224148
73 -0.011870 0.005443 0.041091
74 -0.012561 0.012049 0.025781
75 0.004540 0.005628 0.066934
76 0.001065 0.005811 0.071346
77 0.013614 0.010401 0.021228
78 0.015667 0.002642 0.039539
79 0.009407 0.001454 0.091468
80 0.017455 -0.004007 0.062592
81 0.007390 0.005088 0.044076
82 -0.006422 0.004279 0.046547
83 -0.015627 -0.002270 0.063366
84 -0.008412 -0.003304 0.096867
85 0.005023 0.042136 0.061140
86 -0.003285 0.043843 0.061122
87 -0.016123 0.036218 0.047984
88 -0.013203 0.044726 0.047782
89 0.008949 0.042483 0.050749
90 0.013456 0.032352 0.047038
91 -0.014188 -0.017101 -0.133792
92 -0.007322 -0.020757 -0.130898
93 0.006981 -0.016689 -0.127718
94 0.015970 -0.023785 -0.141244
95 0.006304 -0.025080 -0.149859
96 -0.009140 -0.022847 -0.146857
97 0.003494 0.023250 0.172626
98 0.003494 0.020044 0.171015
99 -0.000966 0.021859 0.167119
100 0.000953 0.020985 0.166364
101 -0.001916 0.020319 0.171626
102 -0.002820 0.022439 0.173177
103 0.000222 -0.019344 0.025203
104 -0.000976 -0.019740 0.027893
105 -0.002307 -0.018395 0.029827
106 0.000436 -0.018308 0.028813
107 0.002446 -0.018383 0.027844
108 0.001734 -0.018445 0.025876
109 0.000263 -0.167422 -0.175844
110 -0.000381 -0.166055 -0.176487
111 -0.002380 -0.168542 -0.173239
112 -0.002139 -0.165799 -0.174239
113 0.001056 -0.166224 -0.175112
114 0.001597 -0.168185 -0.173585
115 -0.001246 0.068019 -0.204155
116 -0.000079 0.068202 -0.203620
117 0.001971 0.068434 -0.204827
118 0.000692 0.066975 -0.207959
119 -0.001021 0.066041 -0.208117
120 -0.002479 0.068482 -0.205131
121 -0.000223 0.066685 -0.340696
122 -0.000022 0.066696 -0.338320
123 -0.000558 0.067338 -0.335860
124 -0.000443 0.067647 -0.335397
125 0.000668 0.066157 -0.349024
126 0.000719 0.065064 -0.350410
127 -0.000017 -0.029856 -0.205353
128 0.000021 -0.030235 -0.207863
129 -0.000039 -0.030856 -0.210380
130 -0.000120 -0.030821 -0.210052
131 0.000074 -0.028864 -0.197041
132 0.000030 -0.028784 -0.196346
133 -0.004314 -0.153129 0.091405
134 -0.152054 0.151875 0.155439
----------------------------------------
Tot 0.283070 0.233832 0.068937
----------------------------------------
Max 0.928559
Res 0.129353 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.218966 constrained
Stress-tensor-Voigt (kbar): -18.01 -18.39 -7.80 0.04 -0.79 -0.03
(Free)E + p*V (eV/cell) -118041.4683
Target enthalpy (eV/cell) -118090.2129
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.734 1.744 1.731 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.755 1.813 -0.019 1.734 1.746 1.730 -0.096 -0.084 -0.098
0.006 0.005 0.004 0.006 0.008
3 6.781 1.859 -0.036 1.669 1.868 1.684 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.780 1.860 -0.036 1.670 1.864 1.683 -0.078 -0.136 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.756 1.807 -0.017 1.714 1.746 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.766 1.880 -0.041 1.672 1.800 1.701 -0.073 -0.125 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.790 1.842 -0.030 1.695 1.922 1.637 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.771 1.818 -0.023 1.740 1.746 1.746 -0.096 -0.084 -0.105
0.007 0.005 0.004 0.007 0.008
9 6.770 1.817 -0.022 1.739 1.747 1.745 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
10 6.794 1.841 -0.030 1.693 1.927 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.770 1.879 -0.041 1.675 1.803 1.703 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.761 1.807 -0.018 1.724 1.744 1.754 -0.101 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.782 1.735 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.759 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.744 1.743 -0.100 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.789 1.860 -0.040 1.737 1.760 1.739 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.816 1.860 -0.044 1.770 1.733 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.007
35 6.816 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.793 1.859 -0.040 1.741 1.762 1.741 -0.097 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.767 1.754 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.213 0.229 0.223
14 11.166 0.299 0.298 1.981 1.969 1.969 1.981 1.969 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.209
15 11.192 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.369 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.166 0.303 0.295 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.008 0.006 0.008 0.213 0.230 0.223
19 11.169 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.173 0.303 0.304 1.973 1.977 1.967 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.220
21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.241 0.234 0.234
22 11.170 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.218
23 11.167 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.209 0.350 0.237 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
37 11.232 0.438 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.185 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
40 11.234 0.439 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
44 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.235
45 11.190 0.340 0.238 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
46 11.189 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
47 11.215 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.212 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
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 0.229 0.227 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.228 0.231
64 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 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.371 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
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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.498 0.035 0.205 0.245 0.208 0.115 0.073 0.114
0.146 0.112 0.068 0.107 0.144
134 2.076 0.503 0.035 0.204 0.244 0.207 0.117 0.074 0.114
0.146 0.112 0.068 0.107 0.145
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 355 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.46320255 0.42199923 0.38181379 1 1 O
0.50404957 0.92290540 0.38179361 1 2 O
0.99195779 0.17179749 0.38098591 1 3 O
0.97533333 0.67100964 0.38089372 1 4 O
0.64855947 0.15079912 0.38133375 1 5 O
0.64974309 0.66256093 0.38222108 1 6 O
0.81398235 0.41297960 0.38046019 1 7 O
0.79942723 0.93007766 0.38121987 1 8 O
0.16817843 0.43108771 0.38152392 1 9 O
0.15404950 0.91253873 0.38042081 1 10 O
0.32055798 0.16206491 0.38241849 1 11 O
0.32010482 0.64992903 0.38174862 1 12 O
0.64948089 0.32954862 0.37153220 2 13 Zn
0.66018033 0.80949757 0.36297970 2 14 Zn
0.98386763 0.33722484 0.36998364 2 15 Zn
0.98460316 0.83656940 0.37003389 2 16 Zn
0.30493288 0.30843684 0.36313185 2 17 Zn
0.31837498 0.82922795 0.37140548 2 18 Zn
0.45898973 0.08692091 0.36130422 2 19 Zn
0.50962235 0.58818575 0.36136370 2 20 Zn
0.15194636 0.07885644 0.37043656 2 21 Zn
0.12131516 0.59874441 0.36165470 2 22 Zn
0.84735018 0.09880384 0.36145027 2 23 Zn
0.81692581 0.57881474 0.36926110 2 24 Zn
0.64645391 0.32996308 0.32743638 1 25 O
0.65167241 0.82898863 0.32265700 1 26 O
0.98678837 0.33149584 0.32593665 1 27 O
0.98246890 0.83179247 0.32580413 1 28 O
0.31652432 0.32897045 0.32273127 1 29 O
0.32288728 0.82929692 0.32738482 1 30 O
0.48523175 0.08207178 0.32121132 1 31 O
0.48380540 0.58163372 0.32137141 1 32 O
0.15378241 0.08059617 0.32446116 1 33 O
0.15122856 0.58351186 0.32160053 1 34 O
0.81818234 0.08408560 0.32154876 1 35 O
0.81626169 0.58084530 0.32406011 1 36 O
0.81723002 0.41218503 0.31126696 2 37 Zn
0.82009081 0.91294985 0.30912987 2 38 Zn
0.14845729 0.41300849 0.30904702 2 39 Zn
0.15182536 0.91229844 0.31128606 2 40 Zn
0.48569164 0.41153972 0.30923817 2 41 Zn
0.48294073 0.91173952 0.30922515 2 42 Zn
0.65150566 0.17164639 0.30811711 2 43 Zn
0.65540212 0.66205474 0.30729671 2 44 Zn
0.31339823 0.16203467 0.30733010 2 45 Zn
0.31770337 0.67135965 0.30811717 2 46 Zn
0.99373577 0.16805228 0.30886548 2 47 Zn
0.97798938 0.66864672 0.30879917 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31802167 0.50267026 0.39231384 4 133 Al
0.65122734 0.00263205 0.39199509 4 134 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 -4.6090 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 -118090.2134 -118090.2128 -118090.2128 0.0005 -4.2311
Dipole moment in unit cell = 0.0000 -0.0000 -4.6207 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2132
siesta: Atomic forces (eV/Ang):
1 0.019781 0.031241 -0.005496
2 0.101204 -0.002602 0.029576
3 0.103308 0.014911 0.018695
4 -0.004559 0.122134 0.001428
5 0.043645 -0.167801 -0.001171
6 0.033576 0.028962 -0.022179
7 0.013110 0.012180 -0.016333
8 0.183957 0.005964 -0.032487
9 -0.031154 -0.051720 0.000631
10 0.015954 -0.049977 0.049539
11 -0.110241 0.052697 0.015323
12 -0.021087 0.162838 -0.076790
13 -0.038321 -0.073314 -0.005007
14 0.131922 -0.129791 0.020497
15 0.038796 0.035635 0.015102
16 -0.104138 0.053877 -0.037500
17 0.177025 0.096505 -0.025816
18 0.108737 -0.101498 0.011420
19 -0.046720 0.200993 -0.147502
20 0.012466 -0.065041 -0.036096
21 -0.044563 0.016642 -0.091879
22 -0.007467 -0.102965 -0.097621
23 0.044818 -0.055211 0.006657
24 -0.042392 -0.072752 0.218377
25 -0.012451 -0.010794 0.006889
26 0.003410 0.029433 -0.078089
27 0.002132 0.055526 -0.020301
28 -0.020266 0.049203 0.045577
29 0.023111 0.021710 -0.024102
30 -0.016534 0.049017 0.063901
31 0.003335 -0.037804 0.050041
32 -0.007295 0.012044 -0.024359
33 -0.020205 -0.006758 0.089256
34 -0.033634 0.064523 0.014635
35 0.056454 0.016350 -0.078710
36 0.022741 0.048222 0.088436
37 -0.023877 -0.010078 0.004911
38 -0.006002 0.057613 -0.048022
39 0.019975 0.006461 -0.010116
40 0.020042 0.016161 0.005460
41 0.013105 -0.003048 -0.011620
42 -0.008181 0.010516 -0.053964
43 0.020784 -0.053068 -0.032321
44 0.024688 -0.045444 -0.010817
45 -0.022817 -0.018031 -0.014255
46 -0.049095 -0.060055 -0.039346
47 -0.037570 0.142335 -0.010085
48 -0.121819 0.162524 -0.009293
49 -0.075457 -0.089895 0.914290
50 -0.034739 -0.048643 0.341208
51 0.029533 -0.038553 0.319384
52 0.081783 -0.088617 0.928801
53 0.029249 -0.064394 0.454476
54 -0.032311 -0.073808 0.445933
55 -0.044757 0.098500 0.516230
56 -0.024250 0.044698 0.203679
57 0.070869 0.068001 0.564333
58 -0.053730 0.063704 0.551518
59 0.015531 0.044890 0.188177
60 0.043673 0.093293 0.502905
61 0.053956 0.021848 0.011718
62 0.072702 -0.082352 -0.053206
63 0.022331 0.007518 -0.075475
64 -0.012952 0.001862 -0.083456
65 -0.061094 -0.077429 -0.068044
66 -0.052534 0.018168 -0.002644
67 -0.030686 0.005465 -0.221531
68 -0.098399 0.040213 -0.266737
69 -0.072530 -0.017023 -0.173718
70 0.069223 -0.004800 -0.177938
71 0.103262 0.034531 -0.262289
72 0.034474 0.020895 -0.224008
73 -0.011530 0.005278 0.041179
74 -0.012316 0.012352 0.026072
75 0.004423 0.005648 0.066826
76 0.001043 0.005954 0.071444
77 0.013403 0.010544 0.021261
78 0.015453 0.002669 0.039861
79 0.009068 0.001570 0.091454
80 0.017347 -0.004301 0.062580
81 0.007680 0.005261 0.044108
82 -0.006596 0.004056 0.046769
83 -0.015585 -0.002109 0.063181
84 -0.008104 -0.003635 0.096989
85 0.004924 0.042188 0.060973
86 -0.003239 0.043851 0.060761
87 -0.016004 0.036213 0.047890
88 -0.013158 0.044738 0.047552
89 0.008929 0.042499 0.050737
90 0.013358 0.032308 0.046774
91 -0.014153 -0.017103 -0.133736
92 -0.007268 -0.020721 -0.130816
93 0.006918 -0.016776 -0.127608
94 0.015903 -0.023690 -0.141215
95 0.006324 -0.025164 -0.149720
96 -0.009128 -0.022817 -0.146724
97 0.003369 0.023245 0.172719
98 0.003460 0.019944 0.171140
99 -0.000857 0.021806 0.167263
100 0.000917 0.020901 0.166589
101 -0.001886 0.020264 0.171616
102 -0.002742 0.022413 0.173331
103 0.000295 -0.019196 0.025302
104 -0.000924 -0.019728 0.028046
105 -0.002359 -0.018267 0.029905
106 0.000444 -0.018250 0.028860
107 0.002427 -0.018313 0.028085
108 0.001687 -0.018364 0.025961
109 0.000276 -0.167495 -0.175676
110 -0.000376 -0.166124 -0.176368
111 -0.002373 -0.168642 -0.173153
112 -0.002129 -0.165874 -0.174171
113 0.001034 -0.166294 -0.174978
114 0.001581 -0.168275 -0.173512
115 -0.001266 0.068058 -0.204086
116 -0.000067 0.068252 -0.203570
117 0.001969 0.068471 -0.204707
118 0.000676 0.067031 -0.207891
119 -0.000999 0.066081 -0.208045
120 -0.002473 0.068533 -0.205035
121 -0.000217 0.066476 -0.341920
122 -0.000021 0.066478 -0.339549
123 -0.000544 0.067122 -0.337092
124 -0.000447 0.067429 -0.336602
125 0.000661 0.065939 -0.350224
126 0.000712 0.064852 -0.351635
127 -0.000015 -0.029649 -0.203834
128 0.000020 -0.030025 -0.206336
129 -0.000042 -0.030650 -0.208856
130 -0.000120 -0.030611 -0.208523
131 0.000074 -0.028657 -0.195514
132 0.000032 -0.028576 -0.194813
133 -0.006012 -0.147527 0.093915
134 -0.148644 0.144757 0.157076
----------------------------------------
Tot 0.293649 0.232881 0.068987
----------------------------------------
Max 0.928801
Res 0.129176 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.218377 constrained
Stress-tensor-Voigt (kbar): -18.00 -18.38 -7.79 0.04 -0.79 -0.03
(Free)E + p*V (eV/cell) -118041.5006
Target enthalpy (eV/cell) -118090.2132
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.734 1.744 1.731 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.754 1.813 -0.019 1.734 1.746 1.730 -0.096 -0.084 -0.098
0.006 0.005 0.004 0.006 0.008
3 6.781 1.859 -0.036 1.669 1.868 1.684 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
4 6.780 1.860 -0.036 1.670 1.864 1.683 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.756 1.807 -0.017 1.714 1.746 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
6 6.766 1.880 -0.041 1.672 1.800 1.701 -0.073 -0.125 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.790 1.842 -0.030 1.695 1.922 1.637 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.771 1.818 -0.023 1.740 1.746 1.746 -0.096 -0.084 -0.105
0.007 0.005 0.004 0.007 0.008
9 6.769 1.817 -0.022 1.739 1.747 1.745 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
10 6.794 1.841 -0.030 1.693 1.928 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.769 1.879 -0.042 1.675 1.803 1.703 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.761 1.807 -0.018 1.724 1.745 1.754 -0.101 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.782 1.735 1.772 -0.109 -0.100 -0.106
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.759 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.745 1.743 -0.100 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.776 1.730 1.781 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.789 1.860 -0.040 1.737 1.760 1.739 -0.096 -0.108 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.816 1.860 -0.044 1.770 1.733 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.007
35 6.816 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.793 1.859 -0.040 1.741 1.761 1.741 -0.097 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.827 1.854 -0.042 1.773 1.755 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.772 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.767 1.754 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 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
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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.229 0.223
14 11.166 0.299 0.298 1.981 1.969 1.969 1.981 1.969 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.209
15 11.192 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.369 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.166 0.303 0.295 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.169 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.173 0.303 0.304 1.973 1.977 1.967 1.970 1.978 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.220
21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.241 0.234 0.234
22 11.170 0.324 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.218
23 11.168 0.323 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.210 0.350 0.237 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
37 11.232 0.438 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.185 0.364 0.219 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.229 0.230
40 11.234 0.439 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.189 0.373 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
44 11.189 0.342 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.234 0.235
45 11.190 0.340 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
46 11.189 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
47 11.215 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.212 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
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 0.229 0.227 0.231
62 11.173 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 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 0.229 0.228 0.231
64 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 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.371 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
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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.498 0.035 0.205 0.245 0.208 0.115 0.073 0.114
0.146 0.112 0.068 0.107 0.144
134 2.077 0.503 0.035 0.204 0.245 0.207 0.117 0.074 0.114
0.146 0.112 0.068 0.107 0.145
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0144
* Maximum dynamic memory allocated = 355 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.46288006 0.42186572 0.38164699 1 1 O
0.50544652 0.92259978 0.38176531 1 2 O
0.99191305 0.17200265 0.38114646 1 3 O
0.97553275 0.67160291 0.38115358 1 4 O
0.64917270 0.15009101 0.38111691 1 5 O
0.65003481 0.66248465 0.38227270 1 6 O
0.81343873 0.41283335 0.38060455 1 7 O
0.80013811 0.93016623 0.38115057 1 8 O
0.16784191 0.43033850 0.38140015 1 9 O
0.15408018 0.91217746 0.38083126 1 10 O
0.32067178 0.16165442 0.38230512 1 11 O
0.31951403 0.65051216 0.38165870 1 12 O
0.64951529 0.32898459 0.37141809 2 13 Zn
0.66321104 0.80889519 0.36294288 2 14 Zn
0.98334440 0.33736871 0.36998689 2 15 Zn
0.98460523 0.83665095 0.37000274 2 16 Zn
0.30647128 0.30857940 0.36314382 2 17 Zn
0.31819150 0.82850796 0.37130941 2 18 Zn
0.45823817 0.08672685 0.36115638 2 19 Zn
0.50968472 0.58798923 0.36137573 2 20 Zn
0.15182257 0.07889408 0.37081379 2 21 Zn
0.12044250 0.59781401 0.36146933 2 22 Zn
0.84764185 0.09885213 0.36136133 2 23 Zn
0.81691996 0.57843438 0.36999345 2 24 Zn
0.64680804 0.32979532 0.32731045 1 25 O
0.65180867 0.82927745 0.32261121 1 26 O
0.98667901 0.33216168 0.32602631 1 27 O
0.98248703 0.83261033 0.32596672 1 28 O
0.31637612 0.32912519 0.32275215 1 29 O
0.32249067 0.82961419 0.32734745 1 30 O
0.48500476 0.08167125 0.32113720 1 31 O
0.48403056 0.58170711 0.32134999 1 32 O
0.15389559 0.08024482 0.32469119 1 33 O
0.15039833 0.58417582 0.32163220 1 34 O
0.81916288 0.08452481 0.32140338 1 35 O
0.81651163 0.58111650 0.32422075 1 36 O
0.81710408 0.41226913 0.31124968 2 37 Zn
0.82006272 0.91348242 0.30907421 2 38 Zn
0.14859689 0.41330399 0.30900643 2 39 Zn
0.15187710 0.91266398 0.31126454 2 40 Zn
0.48542006 0.41146633 0.30918619 2 41 Zn
0.48303412 0.91167234 0.30911355 2 42 Zn
0.65170423 0.17147542 0.30809344 2 43 Zn
0.65593448 0.66196615 0.30728705 2 44 Zn
0.31287769 0.16208414 0.30733387 2 45 Zn
0.31732188 0.67091228 0.30808502 2 46 Zn
0.99514190 0.17003106 0.30883793 2 47 Zn
0.97618951 0.67090836 0.30876040 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31741224 0.50215057 0.39230119 4 133 Al
0.65080850 0.00306894 0.39207015 4 134 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 -4.3578 D
Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2343 -118090.1572 -118090.1572 0.0267 -4.2295
Dipole moment in unit cell = 0.0000 -0.0000 -5.6433 D
Electric field for dipole correction = 0.000000 0.000000 0.001560 Ry/Bohr/e
siesta: 2 -118090.2436 -118090.2113 -118090.2113 0.0134 -4.1730
Dipole moment in unit cell = 0.0000 -0.0000 -5.1575 D
Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e
siesta: 3 -118090.2298 -118090.1959 -118090.1959 0.0094 -4.2096
Dipole moment in unit cell = 0.0000 -0.0000 -4.7338 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 4 -118090.2276 -118090.2169 -118090.2169 0.0029 -4.2385
Dipole moment in unit cell = 0.0000 -0.0000 -4.6478 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 5 -118090.2283 -118090.2206 -118090.2206 0.0028 -4.2372
Dipole moment in unit cell = 0.0000 -0.0000 -4.6462 D
Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e
siesta: 6 -118090.2277 -118090.2246 -118090.2246 0.0010 -4.2353
Dipole moment in unit cell = 0.0000 -0.0000 -4.6563 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 7 -118090.2276 -118090.2248 -118090.2248 0.0010 -4.2366
Dipole moment in unit cell = 0.0000 -0.0000 -4.6508 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 8 -118090.2275 -118090.2259 -118090.2259 0.0004 -4.2367
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: E_KS(eV) = -118090.2265
siesta: Atomic forces (eV/Ang):
1 0.032187 0.048618 0.037885
2 -0.084225 -0.047197 -0.021397
3 0.043691 0.024474 -0.008914
4 0.069809 -0.027959 -0.061689
5 0.011277 0.059506 -0.051432
6 -0.083878 0.016912 -0.007087
7 0.005078 -0.089333 -0.001384
8 0.003028 0.120966 0.031458
9 0.003032 0.015705 0.019414
10 0.058171 -0.018341 -0.027264
11 -0.092618 0.153532 0.098064
12 0.013897 -0.204111 -0.009271
13 -0.030313 -0.012885 -0.002256
14 -0.156063 0.041355 0.022519
15 0.096481 -0.025243 0.034967
16 -0.037251 0.101021 0.024296
17 0.037459 0.028292 -0.040903
18 0.088596 0.108681 0.052426
19 -0.011501 0.081593 -0.111956
20 0.027168 0.017174 -0.026719
21 -0.088298 -0.110436 0.005650
22 -0.046329 0.091742 0.126279
23 0.068156 -0.086220 0.051493
24 0.037547 0.056464 -0.060073
25 -0.056846 0.008948 0.036594
26 0.023748 -0.012694 -0.072145
27 0.026447 0.099320 -0.030617
28 -0.041517 0.095540 -0.002741
29 0.031139 0.006377 -0.051852
30 0.008665 -0.018150 0.027385
31 0.026074 0.035567 0.014272
32 -0.025780 0.001048 -0.023507
33 -0.049109 0.090655 0.040341
34 -0.056012 0.046849 -0.129794
35 0.049488 0.074250 -0.063594
36 0.010807 0.016217 0.080136
37 -0.005165 0.062980 0.014827
38 -0.004634 0.025332 -0.005412
39 -0.003116 0.039442 0.031869
40 0.016902 -0.038423 0.021069
41 0.068897 0.021591 0.027208
42 -0.034015 -0.028311 0.041862
43 -0.004855 -0.063410 -0.022141
44 0.052359 -0.017877 0.025743
45 -0.047601 -0.051547 0.008919
46 0.008955 0.054679 0.010967
47 -0.181788 -0.028201 0.032092
48 -0.065619 -0.144352 0.030254
49 -0.072729 -0.090467 0.909970
50 -0.030758 -0.053524 0.313020
51 0.032547 -0.042795 0.316285
52 0.077407 -0.085128 0.921329
53 0.024044 -0.066004 0.437640
54 -0.031660 -0.074022 0.396270
55 -0.047594 0.097429 0.495834
56 -0.021409 0.043421 0.192088
57 0.089580 0.087241 0.560752
58 -0.061920 0.081134 0.546202
59 0.008024 0.050121 0.194198
60 0.040824 0.086064 0.487804
61 0.052860 0.023592 0.022133
62 0.070393 -0.084409 -0.055436
63 0.026285 0.008461 -0.071541
64 -0.009914 0.006917 -0.080598
65 -0.062972 -0.082091 -0.074107
66 -0.055550 0.025770 0.002980
67 -0.026506 0.002416 -0.228496
68 -0.098253 0.038970 -0.263270
69 -0.079221 -0.014617 -0.186936
70 0.070691 0.001512 -0.191201
71 0.104685 0.029791 -0.261002
72 0.034026 0.017825 -0.222413
73 -0.010255 0.006020 0.041983
74 -0.011342 0.011425 0.025373
75 0.003542 0.005971 0.066490
76 0.000504 0.005098 0.071001
77 0.013440 0.010823 0.021331
78 0.014499 0.001725 0.042480
79 0.008499 0.001951 0.093337
80 0.017099 -0.004373 0.062473
81 0.008433 0.006035 0.045118
82 -0.006121 0.004424 0.045604
83 -0.015876 -0.001689 0.063053
84 -0.008159 -0.003039 0.095821
85 0.005086 0.041666 0.060517
86 -0.004388 0.044737 0.060372
87 -0.015877 0.035368 0.047512
88 -0.012176 0.045472 0.047635
89 0.008628 0.042489 0.051408
90 0.013575 0.032814 0.047624
91 -0.014455 -0.017523 -0.135092
92 -0.007521 -0.021015 -0.130748
93 0.006449 -0.016249 -0.127816
94 0.015858 -0.024447 -0.141004
95 0.007092 -0.024665 -0.150162
96 -0.008814 -0.023001 -0.146516
97 0.003394 0.023435 0.172817
98 0.003245 0.019757 0.171344
99 -0.000911 0.022013 0.167345
100 0.001168 0.020736 0.166534
101 -0.001835 0.020269 0.171741
102 -0.002816 0.022261 0.173048
103 0.000309 -0.019345 0.025259
104 -0.000947 -0.019526 0.027799
105 -0.002485 -0.018385 0.029969
106 0.000368 -0.018161 0.028686
107 0.002515 -0.018277 0.028399
108 0.001777 -0.018283 0.025771
109 0.000295 -0.167647 -0.175657
110 -0.000201 -0.166047 -0.176323
111 -0.002369 -0.168776 -0.173091
112 -0.002212 -0.165664 -0.174311
113 0.001015 -0.166438 -0.175025
114 0.001491 -0.168191 -0.173389
115 -0.001396 0.067994 -0.204129
116 -0.000112 0.068368 -0.203446
117 0.002002 0.068454 -0.204693
118 0.000699 0.067070 -0.207727
119 -0.000902 0.065978 -0.208127
120 -0.002451 0.068716 -0.205018
121 -0.000235 0.066521 -0.341730
122 -0.000072 0.066446 -0.339354
123 -0.000545 0.067146 -0.336900
124 -0.000420 0.067431 -0.336434
125 0.000661 0.066034 -0.350020
126 0.000746 0.064809 -0.351440
127 -0.000011 -0.029681 -0.204026
128 0.000010 -0.030063 -0.206535
129 -0.000042 -0.030683 -0.209054
130 -0.000114 -0.030644 -0.208728
131 0.000070 -0.028677 -0.195712
132 0.000035 -0.028607 -0.195021
133 -0.014965 0.152233 0.003434
134 0.116552 -0.108469 0.068532
----------------------------------------
Tot -0.145563 0.471871 0.139927
----------------------------------------
Max 0.921329
Res 0.126643 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.204111 constrained
Stress-tensor-Voigt (kbar): -17.74 -18.30 -7.83 -0.06 -0.83 -0.02
(Free)E + p*V (eV/cell) -118041.8365
Target enthalpy (eV/cell) -118090.2265
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.813 -0.019 1.734 1.745 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.813 -0.019 1.734 1.742 1.734 -0.096 -0.083 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.669 1.867 1.685 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.778 1.861 -0.036 1.667 1.863 1.685 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.041 1.674 1.803 1.701 -0.074 -0.126 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.792 1.842 -0.030 1.694 1.923 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.769 1.817 -0.023 1.739 1.747 1.744 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.692 1.924 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.772 1.878 -0.042 1.675 1.807 1.703 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.754 1.806 -0.016 1.713 1.744 1.754 -0.097 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.735 1.770 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.760 1.743 1.746 -0.100 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.820 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.762 1.713 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.820 1.860 -0.045 1.776 1.730 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.860 -0.040 1.734 1.758 1.740 -0.095 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.730 1.778 -0.106 -0.097 -0.108
0.007 0.007 0.006 0.007 0.006
35 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.789 1.859 -0.040 1.736 1.760 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.754 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.766 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.856 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.765 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.230 0.222
14 11.165 0.300 0.297 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.209
15 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
16 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.164 0.301 0.296 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.224 0.234 0.208
18 11.177 0.395 0.194 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.009 0.006 0.008 0.213 0.230 0.222
19 11.168 0.300 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.218
20 11.172 0.306 0.301 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.215 0.233 0.219
21 11.208 0.358 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.233
22 11.171 0.325 0.286 1.972 1.979 1.968 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.218
23 11.168 0.324 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.210 0.352 0.237 1.973 1.979 1.974 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
37 11.232 0.438 0.183 1.978 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.232 0.437 0.184 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.187 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
43 11.190 0.374 0.214 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
44 11.192 0.344 0.235 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.193 0.342 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.375 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.217 0.389 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.235
48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
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 0.229 0.227 0.231
62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
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 0.229 0.230 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.229
70 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.230
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 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 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.076 0.506 0.035 0.205 0.244 0.209 0.117 0.073 0.113
0.145 0.112 0.068 0.106 0.144
134 2.071 0.502 0.035 0.205 0.244 0.208 0.115 0.073 0.114
0.145 0.111 0.068 0.107 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 356 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.46297667 0.42190572 0.38169696 1 1 O
0.50502800 0.92269134 0.38177379 1 2 O
0.99192646 0.17194119 0.38109836 1 3 O
0.97547301 0.67142517 0.38107573 1 4 O
0.64898898 0.15030316 0.38118188 1 5 O
0.64994741 0.66250750 0.38225723 1 6 O
0.81360159 0.41287716 0.38056130 1 7 O
0.79992514 0.93013970 0.38117133 1 8 O
0.16794273 0.43056296 0.38143723 1 9 O
0.15407099 0.91228569 0.38070829 1 10 O
0.32063768 0.16177740 0.38233909 1 11 O
0.31969102 0.65033746 0.38168564 1 12 O
0.64950498 0.32915357 0.37145228 2 13 Zn
0.66230307 0.80907566 0.36295391 2 14 Zn
0.98350116 0.33732561 0.36998592 2 15 Zn
0.98460461 0.83662652 0.37001207 2 16 Zn
0.30601039 0.30853669 0.36314023 2 17 Zn
0.31824647 0.82872367 0.37133819 2 18 Zn
0.45846333 0.08678499 0.36120067 2 19 Zn
0.50966604 0.58804810 0.36137213 2 20 Zn
0.15185966 0.07888280 0.37070078 2 21 Zn
0.12070394 0.59809275 0.36152487 2 22 Zn
0.84755447 0.09883766 0.36138797 2 23 Zn
0.81692171 0.57854833 0.36977404 2 24 Zn
0.64670194 0.32984558 0.32734818 1 25 O
0.65176785 0.82919092 0.32262493 1 26 O
0.98671177 0.33196220 0.32599945 1 27 O
0.98248160 0.83236531 0.32591801 1 28 O
0.31642052 0.32907883 0.32274590 1 29 O
0.32260949 0.82951914 0.32735865 1 30 O
0.48507276 0.08179124 0.32115940 1 31 O
0.48396310 0.58168513 0.32135641 1 32 O
0.15386168 0.08035008 0.32462227 1 33 O
0.15064706 0.58397691 0.32162271 1 34 O
0.81886912 0.08439323 0.32144693 1 35 O
0.81643675 0.58103525 0.32417263 1 36 O
0.81714181 0.41224394 0.31125486 2 37 Zn
0.82007114 0.91332287 0.30909089 2 38 Zn
0.14855507 0.41321546 0.30901859 2 39 Zn
0.15186160 0.91255447 0.31127099 2 40 Zn
0.48550143 0.41148832 0.30920177 2 41 Zn
0.48300614 0.91169247 0.30914699 2 42 Zn
0.65164474 0.17152664 0.30810053 2 43 Zn
0.65577499 0.66199269 0.30728994 2 44 Zn
0.31303364 0.16206932 0.30733274 2 45 Zn
0.31743617 0.67104631 0.30809465 2 46 Zn
0.99472063 0.16943823 0.30884618 2 47 Zn
0.97672874 0.67023079 0.30877202 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31759482 0.50230626 0.39230498 4 133 Al
0.65093398 0.00293806 0.39204767 4 134 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 -4.7219 D
Electric field for dipole correction = 0.000000 0.000000 0.001305 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2300 -118090.2488 -118090.2488 0.0223 -4.2391
Dipole moment in unit cell = 0.0000 -0.0000 -4.3765 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 2 -118090.2339 -118090.2312 -118090.2312 0.0039 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.4515 D
Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e
siesta: 3 -118090.2325 -118090.2347 -118090.2347 0.0042 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.6432 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 4 -118090.2302 -118090.2302 -118090.2302 0.0009 -4.2332
Dipole moment in unit cell = 0.0000 -0.0000 -4.6434 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 5 -118090.2302 -118090.2302 -118090.2302 0.0009 -4.2333
Dipole moment in unit cell = 0.0000 -0.0000 -4.6414 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 6 -118090.2301 -118090.2299 -118090.2299 0.0003 -4.2336
Dipole moment in unit cell = 0.0000 -0.0000 -4.6420 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2300
siesta: Atomic forces (eV/Ang):
1 0.029539 0.043234 0.026155
2 -0.031091 -0.032359 -0.007295
3 0.060135 0.021951 -0.002591
4 0.048381 0.016837 -0.044380
5 0.023213 -0.008792 -0.035620
6 -0.048913 0.019981 -0.010883
7 0.007978 -0.059938 -0.006231
8 0.056095 0.088889 0.013363
9 -0.007888 -0.006802 0.014595
10 0.045877 -0.026773 -0.010592
11 -0.098123 0.124152 0.073284
12 0.001135 -0.097296 -0.029474
13 -0.029970 -0.037919 -0.003252
14 -0.080797 -0.008753 0.016542
15 0.079385 -0.006980 0.030896
16 -0.057809 0.086914 0.006722
17 0.085987 0.050590 -0.034726
18 0.094973 0.048945 0.050220
19 -0.019632 0.121161 -0.120625
20 0.022503 -0.005797 -0.029523
21 -0.073991 -0.071128 -0.032668
22 -0.039686 0.030074 0.057653
23 0.063111 -0.073764 0.037581
24 0.010103 0.020269 0.035453
25 -0.043644 0.002310 0.028795
26 0.017017 0.000497 -0.072942
27 0.018280 0.085601 -0.027087
28 -0.034937 0.082391 0.012000
29 0.029199 0.011037 -0.041700
30 0.002391 0.001544 0.038199
31 0.019781 0.013084 0.025154
32 -0.020416 0.003802 -0.022725
33 -0.040175 0.061742 0.054791
34 -0.051008 0.051780 -0.087483
35 0.050755 0.057276 -0.067660
36 0.013301 0.024976 0.084603
37 -0.010419 0.041338 0.011177
38 -0.006184 0.032037 -0.017006
39 0.003480 0.031188 0.021789
40 0.017166 -0.026697 0.017079
41 0.044592 0.016152 0.014785
42 -0.027998 -0.017640 0.016257
43 0.008066 -0.062064 -0.021514
44 0.046607 -0.028468 0.016706
45 -0.040807 -0.040659 0.003542
46 -0.013127 0.020941 -0.006866
47 -0.139758 0.058976 0.025234
48 -0.090855 -0.020084 0.017056
49 -0.073932 -0.090840 0.911269
50 -0.032462 -0.051145 0.320941
51 0.031703 -0.041158 0.316662
52 0.079186 -0.086191 0.923472
53 0.025913 -0.065684 0.442296
54 -0.031867 -0.073757 0.411145
55 -0.046477 0.097590 0.501935
56 -0.022737 0.043525 0.194940
57 0.083347 0.081895 0.561317
58 -0.059102 0.076122 0.546897
59 0.010751 0.048182 0.191970
60 0.041713 0.088373 0.491777
61 0.053465 0.022843 0.019235
62 0.071189 -0.083665 -0.054693
63 0.025030 0.008182 -0.072750
64 -0.010862 0.005426 -0.081289
65 -0.062531 -0.080597 -0.072432
66 -0.054732 0.023395 0.001589
67 -0.027953 0.003358 -0.226235
68 -0.098333 0.039281 -0.264322
69 -0.076997 -0.015269 -0.183013
70 0.070125 -0.000401 -0.187345
71 0.104222 0.031310 -0.261397
72 0.034341 0.018563 -0.222739
73 -0.010751 0.005903 0.041968
74 -0.011658 0.011503 0.025526
75 0.003830 0.005919 0.066736
76 0.000703 0.005420 0.071245
77 0.013488 0.010580 0.021247
78 0.014797 0.002050 0.041863
79 0.008900 0.001836 0.092838
80 0.017191 -0.004373 0.062604
81 0.007992 0.005789 0.044834
82 -0.006115 0.004379 0.045833
83 -0.015770 -0.001900 0.063293
84 -0.008367 -0.003091 0.096175
85 0.005081 0.041822 0.060665
86 -0.004098 0.044512 0.060556
87 -0.015966 0.035612 0.047654
88 -0.012481 0.045242 0.047595
89 0.008726 0.042472 0.051124
90 0.013563 0.032688 0.047440
91 -0.014390 -0.017417 -0.134710
92 -0.007441 -0.020947 -0.130790
93 0.006583 -0.016380 -0.127796
94 0.015889 -0.024259 -0.141098
95 0.006890 -0.024779 -0.150100
96 -0.008928 -0.022946 -0.146650
97 0.003422 0.023410 0.172852
98 0.003311 0.019843 0.171337
99 -0.000945 0.021979 0.167351
100 0.001110 0.020788 0.166576
101 -0.001864 0.020314 0.171759
102 -0.002836 0.022325 0.173180
103 0.000309 -0.019360 0.025326
104 -0.000943 -0.019616 0.027907
105 -0.002458 -0.018399 0.030021
106 0.000404 -0.018237 0.028779
107 0.002487 -0.018326 0.028343
108 0.001752 -0.018342 0.025874
109 0.000292 -0.167535 -0.175767
110 -0.000255 -0.165995 -0.176433
111 -0.002377 -0.168661 -0.173207
112 -0.002192 -0.165652 -0.174353
113 0.001027 -0.166329 -0.175095
114 0.001522 -0.168139 -0.173525
115 -0.001357 0.067950 -0.204208
116 -0.000105 0.068274 -0.203571
117 0.001995 0.068395 -0.204794
118 0.000698 0.067002 -0.207862
119 -0.000939 0.065951 -0.208195
120 -0.002462 0.068601 -0.205109
121 -0.000234 0.066630 -0.341089
122 -0.000063 0.066570 -0.338722
123 -0.000550 0.067262 -0.336261
124 -0.000428 0.067539 -0.335799
125 0.000659 0.066124 -0.349386
126 0.000733 0.064949 -0.350805
127 -0.000012 -0.029784 -0.204812
128 0.000012 -0.030165 -0.207321
129 -0.000042 -0.030786 -0.209840
130 -0.000115 -0.030747 -0.209514
131 0.000072 -0.028782 -0.196498
132 0.000035 -0.028711 -0.195806
133 -0.012711 0.066692 0.028868
134 0.039672 -0.034180 0.092665
----------------------------------------
Tot -0.040888 0.469582 0.136934
----------------------------------------
Max 0.923472
Res 0.124672 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.139758 constrained
Stress-tensor-Voigt (kbar): -17.82 -18.32 -7.82 -0.03 -0.81 -0.03
(Free)E + p*V (eV/cell) -118041.7464
Target enthalpy (eV/cell) -118090.2300
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.813 -0.019 1.734 1.744 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.813 -0.019 1.734 1.743 1.733 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.669 1.867 1.684 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.779 1.861 -0.036 1.668 1.863 1.685 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.760 1.807 -0.018 1.719 1.746 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.767 1.880 -0.041 1.673 1.802 1.701 -0.074 -0.125 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.791 1.842 -0.030 1.694 1.922 1.639 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.770 1.818 -0.023 1.739 1.747 1.745 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.842 -0.030 1.692 1.925 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.772 1.879 -0.042 1.675 1.805 1.703 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.756 1.806 -0.017 1.716 1.744 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.044 1.782 1.735 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.760 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.759 1.743 1.745 -0.100 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.820 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.762 1.714 1.759 -0.100 -0.100 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.775 1.731 1.780 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.821 1.860 -0.045 1.776 1.730 1.780 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.860 -0.040 1.735 1.759 1.740 -0.095 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.731 1.777 -0.106 -0.098 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.815 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.738 1.761 1.740 -0.096 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.827 1.854 -0.042 1.773 1.755 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.773 1.752 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.856 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.765 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 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
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.213 0.229 0.222
14 11.166 0.300 0.297 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.209
15 11.191 0.367 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.191 0.367 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.165 0.302 0.296 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.394 0.195 1.971 1.983 1.975 1.983 1.975 0.007
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.168 0.299 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.218
20 11.173 0.305 0.302 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.208 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.325 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.218
23 11.168 0.324 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.210 0.351 0.237 1.973 1.979 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.236 0.235
37 11.232 0.438 0.183 1.978 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.185 0.363 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
39 11.185 0.362 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.230
40 11.233 0.438 0.184 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.371 0.216 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
43 11.189 0.373 0.214 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
44 11.191 0.343 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
45 11.192 0.341 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.229 0.228 0.230
47 11.217 0.389 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.235
48 11.214 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
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 0.229 0.227 0.231
62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.231 0.232 0.231
63 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.230
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.075 0.504 0.035 0.205 0.244 0.209 0.116 0.073 0.114
0.145 0.112 0.068 0.106 0.144
134 2.072 0.502 0.035 0.204 0.244 0.208 0.115 0.073 0.114
0.145 0.111 0.068 0.107 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0101
* Maximum dynamic memory allocated = 357 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.46317045 0.42223333 0.38169909 1 1 O
0.50513904 0.92232533 0.38175090 1 2 O
0.99250318 0.17218883 0.38114105 1 3 O
0.97600713 0.67174497 0.38106522 1 4 O
0.64939942 0.15001752 0.38104672 1 5 O
0.64955437 0.66265457 0.38225105 1 6 O
0.81351795 0.41232427 0.38059195 1 7 O
0.80068730 0.93092143 0.38117717 1 8 O
0.16776510 0.43028199 0.38142928 1 9 O
0.15453027 0.91195057 0.38080957 1 10 O
0.31970878 0.16271013 0.38245050 1 11 O
0.31952618 0.64968438 0.38160046 1 12 O
0.64922116 0.32866335 0.37141185 2 13 Zn
0.66241304 0.80882184 0.36297572 2 14 Zn
0.98412424 0.33730915 0.37004810 2 15 Zn
0.98403801 0.83738938 0.37001611 2 16 Zn
0.30731235 0.30900905 0.36307500 2 17 Zn
0.31912371 0.82892512 0.37140907 2 18 Zn
0.45804683 0.08775676 0.36091766 2 19 Zn
0.50990542 0.58794030 0.36131722 2 20 Zn
0.15109677 0.07828959 0.37074842 2 21 Zn
0.12005459 0.59807117 0.36158387 2 22 Zn
0.84826060 0.09822523 0.36143593 2 23 Zn
0.81701910 0.57860726 0.37006242 2 24 Zn
0.64637918 0.32981523 0.32736771 1 25 O
0.65197540 0.82928118 0.32246678 1 26 O
0.98685857 0.33288794 0.32597249 1 27 O
0.98214420 0.83330905 0.32599022 1 28 O
0.31666288 0.32921872 0.32266950 1 29 O
0.32251482 0.82962677 0.32742319 1 30 O
0.48519925 0.08178312 0.32118716 1 31 O
0.48382984 0.58173930 0.32130500 1 32 O
0.15350119 0.08077008 0.32479934 1 33 O
0.14989926 0.58461469 0.32145883 1 34 O
0.81965921 0.08501076 0.32126958 1 35 O
0.81664171 0.58132827 0.32438809 1 36 O
0.81700206 0.41262027 0.31127185 2 37 Zn
0.82000209 0.91375375 0.30904062 2 38 Zn
0.14863080 0.41356850 0.30904967 2 39 Zn
0.15204545 0.91243650 0.31129841 2 40 Zn
0.48585807 0.41160371 0.30921557 2 41 Zn
0.48275923 0.91152256 0.30914595 2 42 Zn
0.65178303 0.17094832 0.30805086 2 43 Zn
0.65639088 0.66172440 0.30732016 2 44 Zn
0.31247818 0.16173855 0.30734088 2 45 Zn
0.31719373 0.67109100 0.30807148 2 46 Zn
0.99376815 0.17052881 0.30888797 2 47 Zn
0.97530113 0.67073380 0.30879426 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31728857 0.50271819 0.39235840 4 133 Al
0.65119849 0.00277774 0.39225361 4 134 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 -4.1317 D
Electric field for dipole correction = 0.000000 0.000000 0.001142 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2494 -118090.1649 -118090.1649 0.0269 -4.2168
Dipole moment in unit cell = 0.0000 -0.0000 -6.1348 D
Electric field for dipole correction = 0.000000 0.000000 0.001696 Ry/Bohr/e
siesta: 2 -118090.2751 -118090.2142 -118090.2142 0.0232 -4.1334
Dipole moment in unit cell = 0.0000 -0.0000 -4.9653 D
Electric field for dipole correction = 0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: 3 -118090.2412 -118090.1922 -118090.1922 0.0152 -4.2142
Dipole moment in unit cell = 0.0000 -0.0000 -4.8743 D
Electric field for dipole correction = 0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 4 -118090.2402 -118090.2061 -118090.2061 0.0105 -4.2227
Dipole moment in unit cell = 0.0000 -0.0000 -4.6116 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 5 -118090.2411 -118090.2314 -118090.2314 0.0029 -4.2348
Dipole moment in unit cell = 0.0000 -0.0000 -4.5448 D
Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 6 -118090.2410 -118090.2374 -118090.2374 0.0010 -4.2305
Dipole moment in unit cell = 0.0000 -0.0000 -4.5600 D
Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: 7 -118090.2408 -118090.2378 -118090.2378 0.0012 -4.2322
Dipole moment in unit cell = 0.0000 -0.0000 -4.5745 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 8 -118090.2406 -118090.2391 -118090.2391 0.0004 -4.2301
Dipole moment in unit cell = 0.0000 -0.0000 -4.5737 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2391
siesta: Atomic forces (eV/Ang):
1 -0.021714 0.072874 0.050035
2 0.066066 0.058600 0.012058
3 -0.039862 -0.013163 -0.000615
4 -0.085174 0.083153 0.013315
5 -0.011535 -0.081559 -0.018996
6 -0.001239 -0.002595 0.042362
7 0.009483 -0.002491 -0.028484
8 -0.026855 -0.003272 0.032958
9 0.055904 0.070459 0.030092
10 0.009730 -0.054203 -0.015013
11 0.053424 -0.064393 -0.050696
12 0.006041 0.128292 -0.063078
13 0.027651 0.065816 0.008488
14 -0.087829 0.121089 -0.089499
15 0.000916 0.031282 0.001937
16 0.071460 -0.037145 0.013811
17 -0.056337 0.037207 -0.043294
18 -0.001510 -0.003584 0.035944
19 -0.145464 0.029029 0.249303
20 -0.014076 -0.029303 -0.026928
21 0.136202 0.061774 -0.017240
22 0.133270 -0.032319 -0.130002
23 -0.001778 0.025873 -0.033071
24 0.017200 -0.045738 -0.036113
25 -0.001488 -0.034186 0.006149
26 0.008164 -0.014259 0.041389
27 -0.015007 0.078040 0.013590
28 -0.026517 0.040432 -0.000016
29 0.018643 -0.008687 -0.050219
30 0.015936 -0.009604 0.028438
31 0.007071 -0.004447 -0.101895
32 0.011021 0.032295 -0.011730
33 -0.081291 0.016212 -0.007256
34 -0.047599 0.065726 0.030506
35 -0.026621 0.029715 0.069991
36 -0.036486 -0.018391 0.078098
37 -0.005478 -0.025860 0.022023
38 -0.000318 0.019699 -0.017740
39 0.033216 0.029521 -0.003069
40 -0.012926 0.058521 0.021163
41 -0.006423 -0.011691 -0.015058
42 -0.006713 -0.000651 0.005812
43 -0.010627 0.095374 -0.021951
44 0.042775 0.024986 -0.014745
45 -0.089435 0.041941 0.000753
46 0.006640 0.019903 0.004539
47 0.077272 -0.054264 -0.000812
48 0.051607 -0.032228 0.008074
49 -0.080113 -0.081974 0.926482
50 -0.033710 -0.049924 0.297860
51 0.031626 -0.042867 0.311014
52 0.083112 -0.086153 0.938018
53 0.034292 -0.064262 0.436523
54 -0.034822 -0.068132 0.417721
55 -0.048986 0.093362 0.492089
56 -0.014596 0.037903 0.212392
57 0.083318 0.088135 0.559512
58 -0.077692 0.086646 0.557121
59 0.013659 0.037386 0.205012
60 0.045348 0.096051 0.479453
61 0.062722 0.024248 0.015294
62 0.072269 -0.081710 -0.068244
63 0.020020 0.009970 -0.077933
64 -0.013094 0.002074 -0.076808
65 -0.069704 -0.075552 -0.068573
66 -0.055112 0.017752 0.013682
67 -0.030848 0.009079 -0.216288
68 -0.099500 0.034724 -0.268222
69 -0.065569 -0.015439 -0.182023
70 0.070864 -0.001499 -0.190114
71 0.096593 0.035447 -0.261331
72 0.035197 0.015492 -0.219911
73 -0.011723 0.005382 0.041998
74 -0.011967 0.011107 0.025618
75 0.004406 0.005554 0.068172
76 0.001464 0.006383 0.069727
77 0.013620 0.009554 0.021065
78 0.013897 0.003750 0.040342
79 0.009676 0.000600 0.090367
80 0.017564 -0.003326 0.062962
81 0.006267 0.006367 0.043044
82 -0.006305 0.005037 0.046526
83 -0.014597 -0.002956 0.064320
84 -0.008484 -0.002805 0.097768
85 0.005457 0.042694 0.061641
86 -0.003517 0.043719 0.060741
87 -0.016634 0.036878 0.047770
88 -0.012577 0.044348 0.048212
89 0.009076 0.042804 0.050143
90 0.013112 0.031616 0.047469
91 -0.014252 -0.017596 -0.133199
92 -0.007366 -0.020594 -0.131180
93 0.007497 -0.016560 -0.128200
94 0.016236 -0.023976 -0.141517
95 0.005820 -0.024597 -0.149195
96 -0.009357 -0.023139 -0.147326
97 0.003534 0.023065 0.172641
98 0.003353 0.020060 0.170983
99 -0.001015 0.021765 0.167164
100 0.000914 0.021061 0.166388
101 -0.001919 0.020162 0.171874
102 -0.002693 0.022591 0.173125
103 0.000138 -0.019339 0.024998
104 -0.001050 -0.019667 0.028131
105 -0.002240 -0.018405 0.029711
106 0.000503 -0.018193 0.028991
107 0.002472 -0.018307 0.027861
108 0.001738 -0.018407 0.025809
109 0.000155 -0.167382 -0.175816
110 -0.000348 -0.166129 -0.176226
111 -0.002372 -0.168579 -0.173120
112 -0.002161 -0.165841 -0.174156
113 0.001150 -0.166174 -0.175087
114 0.001587 -0.168291 -0.173413
115 -0.001274 0.068130 -0.203992
116 0.000000 0.068132 -0.203549
117 0.001985 0.068636 -0.204773
118 0.000691 0.066845 -0.207927
119 -0.001013 0.066126 -0.207973
120 -0.002561 0.068431 -0.205039
121 -0.000204 0.066557 -0.341090
122 -0.000021 0.066643 -0.338717
123 -0.000575 0.067170 -0.336249
124 -0.000443 0.067630 -0.335811
125 0.000665 0.066067 -0.349418
126 0.000726 0.065002 -0.350840
127 -0.000009 -0.029790 -0.204801
128 0.000016 -0.030160 -0.207306
129 -0.000045 -0.030793 -0.209823
130 -0.000116 -0.030740 -0.209501
131 0.000072 -0.028792 -0.196488
132 0.000032 -0.028713 -0.195792
133 0.000109 -0.174573 0.004766
134 -0.100465 0.012356 -0.071815
----------------------------------------
Tot -0.068708 0.412932 -0.022980
----------------------------------------
Max 0.938018
Res 0.126035 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.249303 constrained
Stress-tensor-Voigt (kbar): -17.66 -18.25 -7.64 -0.03 -0.70 0.05
(Free)E + p*V (eV/cell) -118042.2122
Target enthalpy (eV/cell) -118090.2391
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.813 -0.019 1.735 1.745 1.731 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.751 1.812 -0.018 1.734 1.742 1.729 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.006 0.007
3 6.782 1.860 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.668 1.865 1.685 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.759 1.807 -0.018 1.719 1.744 1.756 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.769 1.879 -0.042 1.673 1.803 1.702 -0.073 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
7 6.790 1.842 -0.030 1.693 1.923 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.771 1.818 -0.023 1.742 1.747 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.692 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.767 1.880 -0.042 1.673 1.802 1.703 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
12 6.760 1.807 -0.018 1.724 1.743 1.754 -0.101 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.783 1.857 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.781 1.735 1.770 -0.108 -0.100 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.795 1.858 -0.040 1.760 1.743 1.746 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.857 -0.044 1.781 1.734 1.770 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.763 1.713 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.823 1.860 -0.046 1.778 1.730 1.781 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.785 1.860 -0.039 1.735 1.756 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107
0.007 0.008 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.738 1.760 1.741 -0.097 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.773 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 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 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
14 11.168 0.303 0.296 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.209
15 11.190 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
16 11.191 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.394 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.172 0.306 0.302 1.974 1.977 1.966 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.232 0.219
20 11.171 0.304 0.302 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.357 0.234 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.326 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.217
23 11.169 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.218
24 11.210 0.354 0.236 1.973 1.980 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.184 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.234 0.440 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.189 0.373 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.194 0.343 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.072 0.504 0.035 0.205 0.244 0.209 0.114 0.072 0.114
0.145 0.112 0.068 0.106 0.143
134 2.072 0.508 0.035 0.206 0.244 0.209 0.115 0.072 0.113
0.144 0.110 0.068 0.106 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 358 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.46311685 0.42214272 0.38169850 1 1 O
0.50510833 0.92242656 0.38175723 1 2 O
0.99234367 0.17212034 0.38112924 1 3 O
0.97585940 0.67165652 0.38106812 1 4 O
0.64928590 0.15009652 0.38108410 1 5 O
0.64966308 0.66261389 0.38225276 1 6 O
0.81354108 0.41247719 0.38058347 1 7 O
0.80047650 0.93070521 0.38117555 1 8 O
0.16781423 0.43035970 0.38143148 1 9 O
0.15440324 0.91204326 0.38078156 1 10 O
0.31996570 0.16245215 0.38241969 1 11 O
0.31957177 0.64986501 0.38162402 1 12 O
0.64929966 0.32879893 0.37142303 2 13 Zn
0.66238262 0.80889204 0.36296969 2 14 Zn
0.98395191 0.33731370 0.37003090 2 15 Zn
0.98419472 0.83717839 0.37001499 2 16 Zn
0.30695225 0.30887840 0.36309304 2 17 Zn
0.31888108 0.82886940 0.37138947 2 18 Zn
0.45816202 0.08748799 0.36099594 2 19 Zn
0.50983921 0.58797012 0.36133241 2 20 Zn
0.15130777 0.07845366 0.37073525 2 21 Zn
0.12023419 0.59807714 0.36156755 2 22 Zn
0.84806530 0.09839461 0.36142267 2 23 Zn
0.81699217 0.57859096 0.36998266 2 24 Zn
0.64646845 0.32982363 0.32736231 1 25 O
0.65191800 0.82925621 0.32251052 1 26 O
0.98681797 0.33263190 0.32597995 1 27 O
0.98223752 0.83304803 0.32597025 1 28 O
0.31659585 0.32918003 0.32269063 1 29 O
0.32254100 0.82959700 0.32740534 1 30 O
0.48516426 0.08178537 0.32117948 1 31 O
0.48386670 0.58172432 0.32131922 1 32 O
0.15360090 0.08065392 0.32475037 1 33 O
0.15010608 0.58443829 0.32150416 1 34 O
0.81944068 0.08483997 0.32131864 1 35 O
0.81658502 0.58124723 0.32432850 1 36 O
0.81704071 0.41251618 0.31126715 2 37 Zn
0.82002119 0.91363457 0.30905452 2 38 Zn
0.14860985 0.41347086 0.30904108 2 39 Zn
0.15199460 0.91246913 0.31129083 2 40 Zn
0.48575943 0.41157179 0.30921175 2 41 Zn
0.48282752 0.91156955 0.30914624 2 42 Zn
0.65174478 0.17110827 0.30806460 2 43 Zn
0.65622054 0.66179860 0.30731180 2 44 Zn
0.31263181 0.16183004 0.30733863 2 45 Zn
0.31726079 0.67107864 0.30807789 2 46 Zn
0.99403159 0.17022718 0.30887641 2 47 Zn
0.97569598 0.67059468 0.30878811 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31737327 0.50260426 0.39234362 4 133 Al
0.65112533 0.00282208 0.39219665 4 134 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 -4.7064 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 -118090.2419 -118090.2598 -118090.2598 0.0116 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.1887 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 2 -118090.2481 -118090.2439 -118090.2439 0.0056 -4.2220
Dipole moment in unit cell = 0.0000 -0.0000 -4.5183 D
Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e
siesta: 3 -118090.2429 -118090.2542 -118090.2542 0.0070 -4.2336
Dipole moment in unit cell = 0.0000 -0.0000 -4.5771 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 4 -118090.2424 -118090.2457 -118090.2457 0.0021 -4.2309
Dipole moment in unit cell = 0.0000 -0.0000 -4.5853 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 5 -118090.2424 -118090.2442 -118090.2442 0.0012 -4.2318
Dipole moment in unit cell = 0.0000 -0.0000 -4.5962 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 6 -118090.2422 -118090.2425 -118090.2425 0.0004 -4.2336
Dipole moment in unit cell = 0.0000 -0.0000 -4.5992 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2425
siesta: Atomic forces (eV/Ang):
1 -0.007259 0.064981 0.042818
2 0.038966 0.034409 0.006760
3 -0.014098 -0.005340 -0.002575
4 -0.049994 0.065328 -0.001406
5 -0.001899 -0.059752 -0.023125
6 -0.014025 0.003171 0.029019
7 0.010588 -0.017984 -0.022100
8 -0.009511 0.022497 0.028359
9 0.038513 0.050204 0.023668
10 0.018499 -0.047387 -0.014125
11 0.012356 -0.014611 -0.018044
12 0.004717 0.068444 -0.053662
13 0.014821 0.038164 0.004814
14 -0.085846 0.089212 -0.063526
15 0.022321 0.020802 0.009263
16 0.035506 -0.002751 0.015339
17 -0.016442 0.047085 -0.037056
18 0.019330 0.013196 0.033449
19 -0.112081 0.055512 0.145195
20 -0.002870 -0.023545 -0.031011
21 0.081370 0.031173 -0.022832
22 0.085644 -0.014588 -0.082595
23 0.016867 -0.000883 -0.018314
24 0.013158 -0.029218 -0.022480
25 -0.011766 -0.025015 0.011381
26 0.010197 -0.010096 0.011481
27 -0.006041 0.079351 0.003019
28 -0.028384 0.049938 0.001987
29 0.020776 -0.002310 -0.048073
30 0.012236 -0.007966 0.031046
31 0.009678 0.000285 -0.069775
32 0.002331 0.024302 -0.014727
33 -0.071854 0.028398 0.006488
34 -0.048072 0.061490 0.001112
35 -0.006811 0.036222 0.034976
36 -0.022928 -0.007238 0.078020
37 -0.004651 -0.011815 0.019677
38 0.000133 0.023642 -0.016667
39 0.025172 0.028457 0.002334
40 -0.005445 0.037316 0.021144
41 0.011190 -0.001435 -0.009362
42 -0.011502 -0.004964 0.008253
43 -0.013998 0.050302 -0.019399
44 0.043037 0.012038 -0.004885
45 -0.076140 0.022122 0.003643
46 0.004396 0.021484 0.000835
47 0.016555 -0.015511 0.011221
48 -0.002704 -0.025640 0.012462
49 -0.078203 -0.084533 0.922686
50 -0.033472 -0.049937 0.303693
51 0.031941 -0.042342 0.312525
52 0.081827 -0.086483 0.933879
53 0.031658 -0.064412 0.437697
54 -0.033803 -0.069618 0.415587
55 -0.047789 0.094146 0.494399
56 -0.016365 0.039227 0.207550
57 0.083245 0.086992 0.560175
58 -0.072856 0.083855 0.554587
59 0.012410 0.040433 0.200834
60 0.044097 0.093742 0.482367
61 0.060226 0.023699 0.016770
62 0.071874 -0.082288 -0.064987
63 0.021185 0.009610 -0.076407
64 -0.012325 0.003116 -0.077700
65 -0.067532 -0.077135 -0.069635
66 -0.055065 0.019350 0.010826
67 -0.029956 0.007401 -0.218657
68 -0.099177 0.036120 -0.267061
69 -0.068787 -0.015334 -0.182301
70 0.070787 -0.001192 -0.189333
71 0.098638 0.034504 -0.261220
72 0.034844 0.016208 -0.220179
73 -0.011450 0.005581 0.041943
74 -0.011704 0.011192 0.025225
75 0.004367 0.005757 0.067639
76 0.000992 0.006107 0.070036
77 0.013496 0.009986 0.020942
78 0.014257 0.003247 0.040770
79 0.009433 0.000984 0.091074
80 0.017410 -0.003813 0.062677
81 0.006786 0.006180 0.043421
82 -0.006108 0.004915 0.046196
83 -0.014978 -0.002855 0.063861
84 -0.008556 -0.002827 0.097260
85 0.005309 0.042489 0.061412
86 -0.003708 0.043964 0.060791
87 -0.016445 0.036532 0.047802
88 -0.012555 0.044598 0.048077
89 0.009008 0.042683 0.050469
90 0.013256 0.031898 0.047608
91 -0.014313 -0.017540 -0.133563
92 -0.007389 -0.020693 -0.130940
93 0.007255 -0.016506 -0.127940
94 0.016140 -0.024061 -0.141314
95 0.006131 -0.024645 -0.149354
96 -0.009243 -0.023109 -0.147006
97 0.003504 0.023172 0.172667
98 0.003359 0.019982 0.171059
99 -0.000966 0.021796 0.167184
100 0.000979 0.020956 0.166400
101 -0.001925 0.020202 0.171819
102 -0.002741 0.022493 0.173104
103 0.000197 -0.019308 0.025038
104 -0.001008 -0.019635 0.028017
105 -0.002309 -0.018399 0.029760
106 0.000480 -0.018183 0.028909
107 0.002488 -0.018299 0.027931
108 0.001740 -0.018370 0.025814
109 0.000192 -0.167413 -0.175750
110 -0.000320 -0.166080 -0.176225
111 -0.002378 -0.168591 -0.173106
112 -0.002177 -0.165784 -0.174154
113 0.001122 -0.166207 -0.175020
114 0.001570 -0.168240 -0.173387
115 -0.001300 0.068067 -0.204017
116 -0.000033 0.068146 -0.203517
117 0.001998 0.068558 -0.204749
118 0.000700 0.066864 -0.207866
119 -0.001001 0.066061 -0.208002
120 -0.002540 0.068451 -0.205034
121 -0.000209 0.066535 -0.341366
122 -0.000038 0.066585 -0.339004
123 -0.000566 0.067165 -0.336544
124 -0.000442 0.067564 -0.336096
125 0.000676 0.066029 -0.349690
126 0.000720 0.064936 -0.351118
127 -0.000010 -0.029744 -0.204492
128 0.000016 -0.030115 -0.206999
129 -0.000045 -0.030748 -0.209517
130 -0.000117 -0.030696 -0.209195
131 0.000073 -0.028746 -0.196179
132 0.000033 -0.028667 -0.195486
133 -0.005137 -0.109612 0.012004
134 -0.063210 -0.000754 -0.025120
----------------------------------------
Tot -0.089798 0.456640 0.003278
----------------------------------------
Max 0.933879
Res 0.123663 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.145195 constrained
Stress-tensor-Voigt (kbar): -17.71 -18.28 -7.68 -0.03 -0.73 0.03
(Free)E + p*V (eV/cell) -118042.0861
Target enthalpy (eV/cell) -118090.2425
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.813 -0.019 1.734 1.745 1.731 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.752 1.812 -0.018 1.734 1.742 1.730 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.006 0.007
3 6.781 1.860 -0.036 1.668 1.867 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.780 1.860 -0.036 1.668 1.865 1.685 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.759 1.807 -0.018 1.719 1.744 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.769 1.879 -0.042 1.673 1.803 1.702 -0.074 -0.126 -0.082
0.006 0.007 0.007 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.923 1.639 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.771 1.818 -0.023 1.741 1.747 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.692 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.879 -0.042 1.673 1.803 1.703 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.759 1.807 -0.017 1.722 1.743 1.754 -0.100 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.735 1.770 -0.108 -0.100 -0.105
0.006 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.760 1.742 1.746 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.857 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.857 -0.038 1.763 1.713 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.823 1.860 -0.046 1.777 1.731 1.781 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.007 0.007
32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.786 1.860 -0.039 1.735 1.757 1.740 -0.095 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.814 1.860 -0.044 1.769 1.731 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
35 6.815 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.738 1.760 1.741 -0.097 -0.108 -0.097
0.006 0.007 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.751 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.825 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.763 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.748 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 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
14 11.167 0.302 0.297 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.209
15 11.191 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
16 11.191 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.166 0.302 0.296 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.394 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.171 0.304 0.303 1.974 1.977 1.966 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.232 0.219
20 11.172 0.304 0.302 1.973 1.977 1.967 1.971 1.978 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.325 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.217
23 11.169 0.324 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.210 0.353 0.236 1.973 1.980 1.975 1.981 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.233 0.439 0.183 1.978 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
38 11.184 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
42 11.188 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.189 0.373 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.193 0.343 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
48 11.214 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 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 0.229 0.229 0.231
65 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.230
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.073 0.504 0.035 0.205 0.244 0.209 0.115 0.073 0.114
0.145 0.112 0.068 0.106 0.143
134 2.073 0.506 0.035 0.206 0.244 0.209 0.115 0.072 0.113
0.144 0.110 0.068 0.107 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0073
* Maximum dynamic memory allocated = 359 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.46315471 0.42272730 0.38176518 1 1 O
0.50545753 0.92247725 0.38175662 1 2 O
0.99251333 0.17220404 0.38114578 1 3 O
0.97573601 0.67223962 0.38106092 1 4 O
0.64946841 0.14956648 0.38098379 1 5 O
0.64936798 0.66270532 0.38229429 1 6 O
0.81358135 0.41209362 0.38056430 1 7 O
0.80076997 0.93122827 0.38122184 1 8 O
0.16802147 0.43055507 0.38146395 1 9 O
0.15476411 0.91157080 0.38080850 1 10 O
0.31961382 0.16280360 0.38244548 1 11 O
0.31952850 0.65000179 0.38150086 1 12 O
0.64927603 0.32881471 0.37141101 2 13 Zn
0.66178344 0.80935700 0.36288274 2 14 Zn
0.98442039 0.33744262 0.37007494 2 15 Zn
0.98419249 0.83752633 0.37004045 2 16 Zn
0.30745210 0.30941473 0.36300492 2 17 Zn
0.31944880 0.82905285 0.37147476 2 18 Zn
0.45711099 0.08831937 0.36108277 2 19 Zn
0.50993227 0.58776354 0.36125851 2 20 Zn
0.15155967 0.07837405 0.37072310 2 21 Zn
0.12057302 0.59797084 0.36146921 2 22 Zn
0.84853221 0.09809494 0.36141760 2 23 Zn
0.81713882 0.57842707 0.37008657 2 24 Zn
0.64622423 0.32964454 0.32738914 1 25 O
0.65209503 0.82923312 0.32245224 1 26 O
0.98684253 0.33359798 0.32597164 1 27 O
0.98186006 0.83382930 0.32600794 1 28 O
0.31686992 0.32923195 0.32258027 1 29 O
0.32258850 0.82959625 0.32748392 1 30 O
0.48529845 0.08178335 0.32108581 1 31 O
0.48382046 0.58191014 0.32127198 1 32 O
0.15288224 0.08104222 0.32484528 1 33 O
0.14938219 0.58514873 0.32142723 1 34 O
0.81976807 0.08537451 0.32128717 1 35 O
0.81650924 0.58134022 0.32455151 1 36 O
0.81693833 0.41261905 0.31130548 2 37 Zn
0.81998907 0.91399681 0.30900485 2 38 Zn
0.14883736 0.41382742 0.30905957 2 39 Zn
0.15204146 0.91265795 0.31133641 2 40 Zn
0.48601554 0.41161772 0.30920402 2 41 Zn
0.48262170 0.91145537 0.30915840 2 42 Zn
0.65170483 0.17116161 0.30801102 2 43 Zn
0.65684290 0.66174904 0.30731881 2 44 Zn
0.31178705 0.16181683 0.30734812 2 45 Zn
0.31717784 0.67124138 0.30806805 2 46 Zn
0.99370029 0.17064845 0.30891367 2 47 Zn
0.97499044 0.67066740 0.30881789 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31718731 0.50208099 0.39238766 4 133 Al
0.65077221 0.00274020 0.39225695 4 134 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 -4.4292 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2504 -118090.2231 -118090.2231 0.0254 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -5.1047 D
Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 2 -118090.2519 -118090.2401 -118090.2401 0.0064 -4.2030
Dipole moment in unit cell = 0.0000 -0.0000 -4.8593 D
Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 3 -118090.2474 -118090.2357 -118090.2357 0.0085 -4.2213
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: 4 -118090.2476 -118090.2440 -118090.2440 0.0019 -4.2300
Dipole moment in unit cell = 0.0000 -0.0000 -4.5555 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 5 -118090.2478 -118090.2447 -118090.2447 0.0014 -4.2324
Dipole moment in unit cell = 0.0000 -0.0000 -4.5720 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 6 -118090.2473 -118090.2462 -118090.2462 0.0007 -4.2339
Dipole moment in unit cell = 0.0000 -0.0000 -4.5784 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 7 -118090.2473 -118090.2464 -118090.2464 0.0005 -4.2301
Dipole moment in unit cell = 0.0000 -0.0000 -4.5777 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2467
siesta: Atomic forces (eV/Ang):
1 0.049727 -0.047283 0.014860
2 -0.071501 0.007611 -0.009459
3 0.014911 -0.007635 -0.008823
4 0.025982 -0.062761 -0.058780
5 -0.042239 0.038866 -0.038462
6 0.009378 0.049740 -0.041926
7 0.023931 0.019112 -0.011158
8 -0.060511 -0.028822 0.030936
9 -0.056473 -0.034862 -0.012136
10 0.011297 0.075810 -0.016897
11 -0.038375 0.085995 0.025393
12 -0.008504 -0.110026 -0.011378
13 0.014826 -0.010298 0.008097
14 0.003357 -0.053949 0.018238
15 -0.037521 -0.013062 -0.008881
16 0.022335 -0.035641 -0.003546
17 -0.062478 -0.059420 -0.029053
18 -0.008310 -0.051778 0.030690
19 -0.019586 -0.136918 -0.021569
20 0.009008 0.047822 0.037596
21 -0.009581 -0.014893 -0.003357
22 -0.029973 0.095824 0.060520
23 -0.049379 0.022178 0.000357
24 -0.022098 0.037256 -0.009766
25 0.002110 0.007201 0.013142
26 -0.006265 0.006000 -0.004405
27 0.016194 0.034786 0.019860
28 -0.001527 0.001682 -0.024651
29 -0.010377 0.003020 -0.004519
30 0.000623 0.010033 0.007753
31 -0.072364 0.015795 0.049747
32 0.016299 0.010466 -0.033267
33 -0.033714 0.004512 0.006397
34 0.012432 0.024791 -0.017955
35 -0.044218 0.018420 0.036495
36 -0.024049 -0.037176 0.033783
37 -0.019809 -0.006834 0.011003
38 -0.007730 0.026540 0.003340
39 0.022751 0.034749 -0.026000
40 -0.015296 0.003351 0.012067
41 0.003824 0.013148 -0.026273
42 0.009506 0.016421 0.003816
43 -0.008076 0.030007 -0.010921
44 0.060052 0.019134 -0.008846
45 -0.083225 -0.004935 -0.013854
46 0.007302 0.005018 0.005121
47 0.050543 -0.025121 -0.020990
48 0.052139 0.037678 0.011062
49 -0.082469 -0.078926 0.937620
50 -0.034801 -0.046999 0.283485
51 0.034090 -0.040555 0.317790
52 0.084384 -0.081837 0.947934
53 0.035532 -0.064221 0.433219
54 -0.035220 -0.073513 0.413085
55 -0.044669 0.097493 0.474077
56 -0.009823 0.035036 0.215814
57 0.085129 0.091838 0.567099
58 -0.084068 0.085568 0.566693
59 0.005725 0.038914 0.208702
60 0.043331 0.094586 0.478943
61 0.062359 0.025291 0.014691
62 0.072831 -0.081688 -0.074144
63 0.018656 0.006750 -0.069281
64 -0.013176 0.003291 -0.074240
65 -0.069912 -0.076289 -0.072701
66 -0.055168 0.019543 0.013319
67 -0.030279 0.007163 -0.217171
68 -0.096782 0.037354 -0.267292
69 -0.065436 -0.016633 -0.180806
70 0.072132 -0.001508 -0.187359
71 0.096571 0.034532 -0.264204
72 0.030873 0.018059 -0.218245
73 -0.011517 0.005499 0.041838
74 -0.011880 0.010673 0.025396
75 0.004419 0.006302 0.067344
76 0.001492 0.006252 0.070172
77 0.013168 0.009669 0.020194
78 0.013726 0.003561 0.040694
79 0.009658 0.001090 0.090510
80 0.016947 -0.003787 0.061627
81 0.006358 0.006775 0.043604
82 -0.006309 0.004914 0.046856
83 -0.014484 -0.002661 0.064216
84 -0.007901 -0.003246 0.096942
85 0.005618 0.042228 0.061744
86 -0.003661 0.043837 0.060689
87 -0.016589 0.036370 0.048051
88 -0.012533 0.045033 0.048240
89 0.008886 0.042495 0.050300
90 0.013192 0.032052 0.047368
91 -0.014172 -0.017611 -0.133454
92 -0.006906 -0.020509 -0.130999
93 0.007312 -0.016430 -0.128440
94 0.015930 -0.023984 -0.141472
95 0.005913 -0.024696 -0.149374
96 -0.009527 -0.023202 -0.146539
97 0.003517 0.023199 0.172432
98 0.003332 0.019894 0.170872
99 -0.001035 0.021908 0.167043
100 0.000924 0.021029 0.166349
101 -0.001870 0.020248 0.171713
102 -0.002707 0.022493 0.172986
103 0.000184 -0.019358 0.024947
104 -0.001001 -0.019667 0.027975
105 -0.002266 -0.018418 0.029704
106 0.000539 -0.018188 0.028731
107 0.002466 -0.018305 0.027892
108 0.001673 -0.018422 0.025542
109 0.000134 -0.167485 -0.175767
110 -0.000340 -0.166103 -0.176281
111 -0.002343 -0.168680 -0.173068
112 -0.002132 -0.165797 -0.174206
113 0.001139 -0.166239 -0.175073
114 0.001545 -0.168291 -0.173446
115 -0.001296 0.068072 -0.204051
116 0.000029 0.068256 -0.203567
117 0.001987 0.068584 -0.204790
118 0.000655 0.066939 -0.207879
119 -0.000990 0.066043 -0.207992
120 -0.002548 0.068558 -0.204971
121 -0.000193 0.066562 -0.341350
122 -0.000033 0.066592 -0.338985
123 -0.000571 0.067183 -0.336515
124 -0.000441 0.067580 -0.336056
125 0.000658 0.066079 -0.349671
126 0.000734 0.064937 -0.351107
127 -0.000008 -0.029753 -0.204558
128 0.000014 -0.030127 -0.207063
129 -0.000045 -0.030757 -0.209580
130 -0.000115 -0.030707 -0.209258
131 0.000071 -0.028754 -0.196246
132 0.000032 -0.028682 -0.195547
133 0.054913 0.222950 0.018073
134 0.066142 0.012708 -0.050159
----------------------------------------
Tot -0.256947 0.131510 -0.036992
----------------------------------------
Max 0.947934
Res 0.124397 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.222950 constrained
Stress-tensor-Voigt (kbar): -17.81 -18.12 -7.62 -0.06 -0.79 0.01
(Free)E + p*V (eV/cell) -118042.2180
Target enthalpy (eV/cell) -118090.2467
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.813 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.100
0.006 0.005 0.003 0.006 0.008
2 6.755 1.812 -0.019 1.736 1.743 1.733 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.779 1.860 -0.036 1.666 1.865 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.767 1.880 -0.041 1.672 1.802 1.702 -0.074 -0.126 -0.082
0.005 0.007 0.007 0.008 0.006
7 6.791 1.842 -0.030 1.694 1.924 1.638 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.023 1.742 1.746 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.771 1.817 -0.023 1.742 1.745 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.007 0.008
10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
11 6.769 1.880 -0.042 1.674 1.802 1.704 -0.074 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.755 1.807 -0.017 1.716 1.743 1.754 -0.098 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.761 1.743 1.744 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.781 1.733 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.762 1.714 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.786 1.860 -0.039 1.736 1.756 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.731 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107
0.007 0.008 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.758 1.742 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.222
14 11.168 0.304 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
16 11.190 0.365 0.221 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
17 11.166 0.301 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.174 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.171 0.327 0.284 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.218
23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.217
24 11.210 0.355 0.235 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.367 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.343 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.194 0.344 0.236 1.977 1.980 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.235
48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.503 0.035 0.206 0.244 0.209 0.115 0.072 0.112
0.144 0.111 0.068 0.107 0.144
134 2.068 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 360 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.46314482 0.42257460 0.38174776 1 1 O
0.50536632 0.92246401 0.38175678 1 2 O
0.99246901 0.17218218 0.38114146 1 3 O
0.97576824 0.67208731 0.38106280 1 4 O
0.64942074 0.14970493 0.38100999 1 5 O
0.64944506 0.66268143 0.38228344 1 6 O
0.81357083 0.41219381 0.38056931 1 7 O
0.80069331 0.93109164 0.38120975 1 8 O
0.16796734 0.43050403 0.38145547 1 9 O
0.15466985 0.91169422 0.38080146 1 10 O
0.31970574 0.16271180 0.38243874 1 11 O
0.31953980 0.64996606 0.38153303 1 12 O
0.64928220 0.32881059 0.37141415 2 13 Zn
0.66193996 0.80923555 0.36290545 2 14 Zn
0.98429802 0.33740895 0.37006343 2 15 Zn
0.98419307 0.83743544 0.37003380 2 16 Zn
0.30732154 0.30927463 0.36302794 2 17 Zn
0.31930050 0.82900493 0.37145248 2 18 Zn
0.45738554 0.08810220 0.36106009 2 19 Zn
0.50990796 0.58781750 0.36127781 2 20 Zn
0.15149387 0.07839484 0.37072627 2 21 Zn
0.12048452 0.59799861 0.36149490 2 22 Zn
0.84841025 0.09817322 0.36141892 2 23 Zn
0.81710051 0.57846988 0.37005943 2 24 Zn
0.64628802 0.32969132 0.32738213 1 25 O
0.65204879 0.82923915 0.32246747 1 26 O
0.98683611 0.33334563 0.32597381 1 27 O
0.98195866 0.83362522 0.32599810 1 28 O
0.31679833 0.32921839 0.32260910 1 29 O
0.32257609 0.82959645 0.32746339 1 30 O
0.48526340 0.08178387 0.32111028 1 31 O
0.48383253 0.58186160 0.32128432 1 32 O
0.15306996 0.08094079 0.32482049 1 33 O
0.14957128 0.58496316 0.32144732 1 34 O
0.81968255 0.08523488 0.32129539 1 35 O
0.81652903 0.58131593 0.32449326 1 36 O
0.81696508 0.41259218 0.31129547 2 37 Zn
0.81999746 0.91390219 0.30901782 2 38 Zn
0.14877793 0.41373428 0.30905474 2 39 Zn
0.15202922 0.91260862 0.31132450 2 40 Zn
0.48594864 0.41160573 0.30920604 2 41 Zn
0.48267547 0.91148520 0.30915522 2 42 Zn
0.65171527 0.17114768 0.30802501 2 43 Zn
0.65668033 0.66176199 0.30731698 2 44 Zn
0.31200771 0.16182028 0.30734564 2 45 Zn
0.31719951 0.67119887 0.30807062 2 46 Zn
0.99378683 0.17053841 0.30890394 2 47 Zn
0.97517474 0.67064840 0.30881011 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31723589 0.50221768 0.39237616 4 133 Al
0.65086445 0.00276159 0.39224120 4 134 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 -4.6186 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2478 -118090.2530 -118090.2530 0.0237 -4.2270
Dipole moment in unit cell = 0.0000 -0.0000 -4.4479 D
Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: 2 -118090.2494 -118090.2486 -118090.2486 0.0019 -4.2295
Dipole moment in unit cell = 0.0000 -0.0000 -4.4879 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 3 -118090.2488 -118090.2495 -118090.2495 0.0049 -4.2297
Dipole moment in unit cell = 0.0000 -0.0000 -4.5871 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2479 -118090.2479 -118090.2479 0.0006 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.5860 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 5 -118090.2479 -118090.2479 -118090.2479 0.0006 -4.2324
Dipole moment in unit cell = 0.0000 -0.0000 -4.5803 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 6 -118090.2480 -118090.2479 -118090.2479 0.0002 -4.2319
Dipole moment in unit cell = 0.0000 -0.0000 -4.5779 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2479
siesta: Atomic forces (eV/Ang):
1 0.033212 -0.016404 0.022384
2 -0.041624 0.014664 -0.005030
3 0.006543 -0.007402 -0.008358
4 0.008740 -0.030883 -0.044515
5 -0.031701 0.015911 -0.034619
6 0.002943 0.037872 -0.025065
7 0.020933 0.009107 -0.013674
8 -0.047898 -0.016313 0.029684
9 -0.031788 -0.014416 -0.001979
10 0.012682 0.044504 -0.016266
11 -0.025123 0.060348 0.015307
12 -0.004433 -0.065867 -0.020919
13 0.015230 0.001848 0.006948
14 -0.021045 -0.014496 0.005895
15 -0.016882 -0.003476 -0.003909
16 0.026797 -0.027836 0.000935
17 -0.051099 -0.032905 -0.024610
18 -0.005557 -0.039655 0.030621
19 -0.042472 -0.088907 0.018936
20 0.005180 0.029377 0.021890
21 0.009838 -0.002879 -0.007792
22 -0.004932 0.069523 0.026896
23 -0.032982 0.015810 -0.003788
24 -0.014905 0.021386 -0.013928
25 -0.000214 -0.001489 0.011753
26 -0.002295 0.002921 -0.001188
27 0.009606 0.044644 0.016359
28 -0.008630 0.013726 -0.017603
29 -0.002588 0.002925 -0.015726
30 0.003674 0.004460 0.013814
31 -0.050674 0.012033 0.020391
32 0.012301 0.013846 -0.028587
33 -0.046011 0.009579 0.006191
34 -0.001805 0.033653 -0.013362
35 -0.035128 0.023174 0.035978
36 -0.023458 -0.028949 0.042940
37 -0.016624 -0.007424 0.014073
38 -0.008835 0.026328 -0.002825
39 0.021545 0.032716 -0.019100
40 -0.013088 0.016533 0.015811
41 0.003932 0.007947 -0.020573
42 0.005021 0.010739 0.004960
43 -0.011014 0.036026 -0.013136
44 0.053277 0.017959 -0.007510
45 -0.086299 0.002326 -0.009149
46 0.005993 0.008407 0.003126
47 0.044851 -0.021231 -0.014112
48 0.037094 0.022518 0.009410
49 -0.081191 -0.080953 0.934061
50 -0.034699 -0.047146 0.288730
51 0.033838 -0.040833 0.316630
52 0.083408 -0.083293 0.944101
53 0.034194 -0.064616 0.434489
54 -0.034217 -0.072588 0.413598
55 -0.045451 0.096549 0.479732
56 -0.011634 0.036460 0.213448
57 0.084198 0.090789 0.565804
58 -0.080942 0.085094 0.563677
59 0.007576 0.039803 0.206515
60 0.043391 0.094171 0.479888
61 0.061846 0.024727 0.014959
62 0.072520 -0.081875 -0.072177
63 0.019253 0.007429 -0.071067
64 -0.012813 0.003305 -0.075128
65 -0.069213 -0.076589 -0.072114
66 -0.055251 0.019535 0.012563
67 -0.030250 0.007193 -0.217589
68 -0.097378 0.037160 -0.267343
69 -0.066321 -0.016246 -0.181433
70 0.071695 -0.001427 -0.188014
71 0.097183 0.034630 -0.263698
72 0.031951 0.017476 -0.218832
73 -0.011522 0.005547 0.042128
74 -0.011732 0.010810 0.025471
75 0.004486 0.006284 0.067826
76 0.001257 0.006289 0.070532
77 0.013232 0.009771 0.020641
78 0.013898 0.003525 0.041158
79 0.009702 0.001012 0.091168
80 0.017049 -0.003944 0.062191
81 0.006449 0.006613 0.043916
82 -0.006118 0.004903 0.046964
83 -0.014697 -0.002845 0.064407
84 -0.008207 -0.003147 0.097350
85 0.005532 0.042285 0.061480
86 -0.003679 0.043897 0.060537
87 -0.016563 0.036382 0.047728
88 -0.012551 0.044919 0.047964
89 0.008929 0.042509 0.050118
90 0.013229 0.032026 0.047255
91 -0.014210 -0.017586 -0.133664
92 -0.007041 -0.020539 -0.131106
93 0.007286 -0.016463 -0.128408
94 0.015990 -0.024019 -0.141573
95 0.005985 -0.024673 -0.149545
96 -0.009452 -0.023154 -0.146821
97 0.003504 0.023219 0.172669
98 0.003353 0.019928 0.171124
99 -0.001021 0.021889 0.167258
100 0.000936 0.021009 0.166574
101 -0.001888 0.020255 0.171917
102 -0.002717 0.022492 0.173212
103 0.000187 -0.019348 0.025173
104 -0.001011 -0.019695 0.028141
105 -0.002267 -0.018427 0.029903
106 0.000523 -0.018243 0.028952
107 0.002462 -0.018326 0.028089
108 0.001697 -0.018436 0.025797
109 0.000150 -0.167433 -0.175892
110 -0.000338 -0.166060 -0.176413
111 -0.002351 -0.168626 -0.173220
112 -0.002141 -0.165765 -0.174330
113 0.001134 -0.166204 -0.175185
114 0.001554 -0.168238 -0.173582
115 -0.001294 0.068041 -0.204156
116 0.000014 0.068208 -0.203667
117 0.001993 0.068543 -0.204895
118 0.000666 0.066902 -0.207988
119 -0.000996 0.066017 -0.208108
120 -0.002545 0.068510 -0.205114
121 -0.000189 0.066624 -0.340961
122 -0.000026 0.066645 -0.338599
123 -0.000573 0.067246 -0.336120
124 -0.000438 0.067628 -0.335671
125 0.000669 0.066126 -0.349281
126 0.000723 0.065002 -0.350703
127 -0.000008 -0.029809 -0.204989
128 0.000015 -0.030184 -0.207495
129 -0.000046 -0.030814 -0.210014
130 -0.000116 -0.030763 -0.209689
131 0.000071 -0.028809 -0.196675
132 0.000032 -0.028739 -0.195982
133 0.039571 0.140459 0.015309
134 0.033890 0.006883 -0.044187
----------------------------------------
Tot -0.237589 0.219133 -0.013306
----------------------------------------
Max 0.944101
Res 0.123158 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.140459 constrained
Stress-tensor-Voigt (kbar): -17.77 -18.15 -7.64 -0.05 -0.77 0.01
(Free)E + p*V (eV/cell) -118042.2073
Target enthalpy (eV/cell) -118090.2479
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.813 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.812 -0.019 1.736 1.743 1.732 -0.095 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.779 1.860 -0.036 1.667 1.865 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.767 1.880 -0.041 1.672 1.802 1.702 -0.074 -0.126 -0.082
0.005 0.007 0.007 0.008 0.006
7 6.791 1.842 -0.030 1.694 1.924 1.638 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.770 1.817 -0.023 1.742 1.746 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.770 1.817 -0.023 1.742 1.745 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
11 6.769 1.880 -0.042 1.674 1.802 1.704 -0.074 -0.126 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.756 1.807 -0.017 1.717 1.743 1.754 -0.099 -0.083 -0.093
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.762 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.794 1.858 -0.040 1.760 1.743 1.744 -0.101 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.762 1.714 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.820 1.860 -0.045 1.776 1.730 1.779 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.786 1.860 -0.039 1.736 1.756 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.731 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.107
0.007 0.008 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.759 1.741 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.222
14 11.168 0.303 0.296 1.981 1.969 1.970 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
16 11.190 0.366 0.221 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.166 0.302 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.173 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.172 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.357 0.234 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.327 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.218
23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.210 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.231
38 11.184 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.231
41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
44 11.192 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.194 0.344 0.236 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.235
48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.175 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 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 0.229 0.227 0.231
67 11.170 0.337 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.072 0.503 0.035 0.206 0.244 0.209 0.115 0.072 0.113
0.145 0.111 0.068 0.106 0.144
134 2.069 0.505 0.035 0.206 0.244 0.209 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0054
* Maximum dynamic memory allocated = 361 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.46339684 0.42278190 0.38181433 1 1 O
0.50525850 0.92257936 0.38174935 1 2 O
0.99260374 0.17218127 0.38113833 1 3 O
0.97576462 0.67220619 0.38099620 1 4 O
0.64929487 0.14952324 0.38090852 1 5 O
0.64931085 0.66295866 0.38226985 1 6 O
0.81373828 0.41204776 0.38053995 1 7 O
0.80051241 0.93126723 0.38127592 1 8 O
0.16785383 0.43051923 0.38146971 1 9 O
0.15494778 0.91171583 0.38079263 1 10 O
0.31934556 0.16326148 0.38247387 1 11 O
0.31948612 0.64963905 0.38143891 1 12 O
0.64937627 0.32883005 0.37141765 2 13 Zn
0.66147857 0.80939166 0.36286817 2 14 Zn
0.98442573 0.33745552 0.37008102 2 15 Zn
0.98437923 0.83744943 0.37004847 2 16 Zn
0.30722651 0.30935674 0.36294699 2 17 Zn
0.31955942 0.82886108 0.37154044 2 18 Zn
0.45653737 0.08800003 0.36113237 2 19 Zn
0.50999298 0.58788699 0.36126995 2 20 Zn
0.15169477 0.07833565 0.37070890 2 21 Zn
0.12062776 0.59836373 0.36148128 2 22 Zn
0.84842459 0.09811175 0.36141092 2 23 Zn
0.81707324 0.57851339 0.37009427 2 24 Zn
0.64615843 0.32958837 0.32741279 1 25 O
0.65212560 0.82924472 0.32243522 1 26 O
0.98691614 0.33412262 0.32599254 1 27 O
0.98170035 0.83411810 0.32599302 1 28 O
0.31692399 0.32926333 0.32252901 1 29 O
0.32262669 0.82962305 0.32752410 1 30 O
0.48497955 0.08185566 0.32108992 1 31 O
0.48389427 0.58204289 0.32121919 1 32 O
0.15237139 0.08120244 0.32487901 1 33 O
0.14917898 0.58553952 0.32138811 1 34 O
0.81960870 0.08565555 0.32132966 1 35 O
0.81632530 0.58118945 0.32467084 1 36 O
0.81679517 0.41260119 0.31133543 2 37 Zn
0.81991885 0.91425157 0.30898778 2 38 Zn
0.14904786 0.41411936 0.30903748 2 39 Zn
0.15196231 0.91280775 0.31137072 2 40 Zn
0.48611046 0.41167793 0.30917295 2 41 Zn
0.48260261 0.91149032 0.30916860 2 42 Zn
0.65161732 0.17139376 0.30797837 2 43 Zn
0.65737919 0.66184471 0.30731006 2 44 Zn
0.31096136 0.16182743 0.30733771 2 45 Zn
0.31719789 0.67133512 0.30806987 2 46 Zn
0.99392659 0.17063084 0.30890356 2 47 Zn
0.97506398 0.67082287 0.30883901 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31741497 0.50279355 0.39242087 4 133 Al
0.65091614 0.00276031 0.39221046 4 134 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 -4.5684 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2532 -118090.2478 -118090.2478 0.0212 -4.2282
Dipole moment in unit cell = 0.0000 -0.0000 -4.5636 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 2 -118090.2546 -118090.2514 -118090.2514 0.0047 -4.2298
Dipole moment in unit cell = 0.0000 -0.0000 -4.5649 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 3 -118090.2539 -118090.2513 -118090.2513 0.0042 -4.2297
Dipole moment in unit cell = 0.0000 -0.0000 -4.5852 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 4 -118090.2524 -118090.2516 -118090.2516 0.0013 -4.2313
Dipole moment in unit cell = 0.0000 -0.0000 -4.5825 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 5 -118090.2524 -118090.2517 -118090.2517 0.0011 -4.2309
Dipole moment in unit cell = 0.0000 -0.0000 -4.5709 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 6 -118090.2523 -118090.2519 -118090.2519 0.0003 -4.2292
Dipole moment in unit cell = 0.0000 -0.0000 -4.5777 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2520
siesta: Atomic forces (eV/Ang):
1 -0.012560 -0.000192 0.016397
2 -0.052566 0.004683 0.001803
3 -0.001414 -0.022932 -0.020965
4 0.001500 -0.030095 -0.020900
5 -0.042911 0.039651 -0.034616
6 0.016295 0.024435 -0.008384
7 0.000715 0.047376 0.001429
8 0.012380 -0.076116 0.004153
9 0.061310 0.050405 0.013105
10 0.006724 0.032823 -0.012697
11 -0.020819 0.029021 0.031403
12 -0.008921 0.102903 -0.046010
13 -0.010549 -0.009808 0.013410
14 0.044924 -0.019884 -0.004702
15 -0.012825 -0.019883 -0.014421
16 -0.008781 0.005978 -0.006360
17 -0.039126 0.037107 -0.016788
18 -0.013742 -0.013588 0.007923
19 -0.041158 -0.075513 -0.044482
20 0.019118 -0.005189 -0.024997
21 -0.044196 0.024493 0.006457
22 -0.007076 -0.019339 0.015757
23 -0.019783 0.039332 0.026894
24 -0.025833 0.000070 -0.010060
25 -0.001191 0.025683 0.002330
26 -0.003110 0.017753 -0.000928
27 0.030630 -0.012172 -0.010530
28 0.002918 -0.007816 -0.010285
29 -0.017309 0.008656 -0.002352
30 -0.012033 0.016643 0.007485
31 -0.077598 0.028918 0.052220
32 0.029249 0.012060 0.000311
33 0.000279 -0.022877 0.018956
34 0.034978 0.014478 0.008596
35 -0.029020 0.006603 -0.004892
36 0.020703 -0.010299 -0.001916
37 -0.000402 -0.010192 0.001434
38 -0.015798 0.033165 0.016057
39 -0.004128 0.025130 -0.004344
40 0.002271 -0.032710 -0.002719
41 0.003449 0.010868 -0.000361
42 0.009109 0.025196 0.001677
43 -0.019130 -0.026398 0.004187
44 0.054603 -0.005211 0.000471
45 -0.066091 -0.017694 -0.000644
46 0.015939 -0.008887 0.007549
47 -0.023641 0.039884 -0.008909
48 0.004218 0.004592 0.013521
49 -0.084638 -0.078219 0.941363
50 -0.034564 -0.043146 0.278557
51 0.035755 -0.039124 0.306917
52 0.083733 -0.077610 0.957110
53 0.036372 -0.065432 0.419364
54 -0.034378 -0.074159 0.412751
55 -0.043366 0.097308 0.464090
56 -0.004907 0.035708 0.212971
57 0.086127 0.091237 0.569563
58 -0.088992 0.087156 0.573644
59 -0.000279 0.038153 0.206273
60 0.041934 0.095483 0.474307
61 0.061263 0.025590 0.012475
62 0.073679 -0.083419 -0.076613
63 0.016833 0.004575 -0.064341
64 -0.013847 0.005169 -0.069884
65 -0.068714 -0.078511 -0.080392
66 -0.053868 0.021271 0.013842
67 -0.029635 0.007585 -0.216700
68 -0.094793 0.036144 -0.265901
69 -0.066939 -0.013244 -0.178433
70 0.073004 -0.002849 -0.187285
71 0.097825 0.037116 -0.265969
72 0.027365 0.017678 -0.217849
73 -0.011381 0.005762 0.043022
74 -0.011594 0.010683 0.024490
75 0.004583 0.007014 0.067710
76 0.001635 0.006183 0.069920
77 0.012647 0.009778 0.020382
78 0.013430 0.003500 0.040347
79 0.009758 0.000827 0.090826
80 0.016519 -0.003542 0.060727
81 0.006510 0.006213 0.044130
82 -0.006377 0.005291 0.047418
83 -0.014616 -0.003239 0.064002
84 -0.007449 -0.002916 0.096791
85 0.005888 0.042390 0.061081
86 -0.003758 0.043406 0.060714
87 -0.016556 0.036437 0.047788
88 -0.012523 0.045126 0.048651
89 0.008581 0.042852 0.049783
90 0.013249 0.031838 0.047456
91 -0.014087 -0.017304 -0.133450
92 -0.006462 -0.020718 -0.131054
93 0.007100 -0.016057 -0.128174
94 0.015721 -0.024432 -0.141790
95 0.006028 -0.024482 -0.149307
96 -0.009767 -0.023504 -0.146238
97 0.003503 0.023172 0.172573
98 0.003338 0.019846 0.170840
99 -0.001090 0.021854 0.167298
100 0.000938 0.021084 0.166371
101 -0.001812 0.020158 0.171912
102 -0.002719 0.022515 0.172943
103 0.000217 -0.019407 0.025008
104 -0.000959 -0.019542 0.028185
105 -0.002271 -0.018433 0.029767
106 0.000586 -0.018088 0.028799
107 0.002457 -0.018345 0.028014
108 0.001591 -0.018322 0.025620
109 0.000108 -0.167542 -0.175797
110 -0.000343 -0.166078 -0.176213
111 -0.002302 -0.168740 -0.173101
112 -0.002105 -0.165753 -0.174134
113 0.001122 -0.166242 -0.175162
114 0.001523 -0.168272 -0.173344
115 -0.001306 0.068159 -0.204081
116 0.000074 0.068168 -0.203598
117 0.001979 0.068670 -0.204780
118 0.000602 0.066836 -0.207864
119 -0.000969 0.066100 -0.207989
120 -0.002542 0.068482 -0.204931
121 -0.000182 0.066478 -0.341717
122 -0.000038 0.066536 -0.339387
123 -0.000571 0.067082 -0.336883
124 -0.000445 0.067540 -0.336447
125 0.000644 0.065996 -0.350037
126 0.000720 0.064870 -0.351492
127 -0.000006 -0.029689 -0.204062
128 0.000013 -0.030054 -0.206574
129 -0.000045 -0.030693 -0.209088
130 -0.000115 -0.030630 -0.208767
131 0.000068 -0.028688 -0.195750
132 0.000033 -0.028610 -0.195059
133 -0.020169 -0.127776 -0.003825
134 -0.018152 0.044485 -0.023366
----------------------------------------
Tot -0.276975 0.023805 -0.060766
----------------------------------------
Max 0.957110
Res 0.123210 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.127776 constrained
Stress-tensor-Voigt (kbar): -17.75 -18.17 -7.61 -0.00 -0.71 0.03
(Free)E + p*V (eV/cell) -118042.2325
Target enthalpy (eV/cell) -118090.2520
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.813 -0.019 1.736 1.743 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.755 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.667 1.867 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.041 1.672 1.803 1.702 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.791 1.841 -0.030 1.694 1.925 1.638 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.771 1.817 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.767 1.816 -0.022 1.741 1.745 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.769 1.880 -0.042 1.673 1.801 1.705 -0.074 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.761 1.808 -0.018 1.724 1.743 1.755 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.762 1.713 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.819 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.860 -0.040 1.737 1.756 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.222
14 11.168 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.174 0.308 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
23 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.208 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.345 0.236 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.215 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 11.162 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113
0.145 0.111 0.068 0.106 0.143
134 2.067 0.502 0.035 0.206 0.244 0.208 0.114 0.072 0.112
0.144 0.110 0.068 0.107 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 362 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.46380007 0.42311359 0.38192084 1 1 O
0.50508600 0.92276393 0.38173748 1 2 O
0.99281931 0.17217982 0.38113334 1 3 O
0.97575882 0.67239640 0.38088962 1 4 O
0.64909347 0.14923254 0.38074616 1 5 O
0.64909611 0.66340221 0.38224810 1 6 O
0.81400621 0.41181407 0.38049298 1 7 O
0.80022297 0.93154817 0.38138179 1 8 O
0.16767222 0.43054355 0.38149250 1 9 O
0.15539246 0.91175041 0.38077850 1 10 O
0.31876927 0.16414096 0.38253009 1 11 O
0.31940022 0.64911584 0.38128832 1 12 O
0.64952678 0.32886119 0.37142325 2 13 Zn
0.66074034 0.80964145 0.36280852 2 14 Zn
0.98463008 0.33753003 0.37010915 2 15 Zn
0.98467707 0.83747180 0.37007195 2 16 Zn
0.30707447 0.30948810 0.36281746 2 17 Zn
0.31997370 0.82863093 0.37168117 2 18 Zn
0.45518029 0.08783656 0.36124800 2 19 Zn
0.51012902 0.58799818 0.36125737 2 20 Zn
0.15201621 0.07824095 0.37068111 2 21 Zn
0.12085696 0.59894794 0.36145950 2 22 Zn
0.84844754 0.09801339 0.36139811 2 23 Zn
0.81702961 0.57858300 0.37015001 2 24 Zn
0.64595108 0.32942366 0.32746184 1 25 O
0.65224849 0.82925364 0.32238363 1 26 O
0.98704419 0.33536579 0.32602251 1 27 O
0.98128706 0.83490670 0.32598490 1 28 O
0.31712504 0.32933524 0.32240088 1 29 O
0.32270764 0.82966563 0.32762124 1 30 O
0.48452539 0.08197051 0.32105736 1 31 O
0.48399305 0.58233295 0.32111498 1 32 O
0.15125366 0.08162109 0.32497264 1 33 O
0.14855129 0.58646170 0.32129338 1 34 O
0.81949055 0.08632861 0.32138450 1 35 O
0.81599934 0.58098708 0.32495496 1 36 O
0.81652332 0.41261561 0.31139938 2 37 Zn
0.81979308 0.91481058 0.30893971 2 38 Zn
0.14947975 0.41473548 0.30900986 2 39 Zn
0.15185525 0.91312636 0.31144468 2 40 Zn
0.48636937 0.41179345 0.30912000 2 41 Zn
0.48248604 0.91149853 0.30919000 2 42 Zn
0.65146061 0.17178748 0.30790374 2 43 Zn
0.65849736 0.66197708 0.30729898 2 44 Zn
0.30928721 0.16183887 0.30732501 2 45 Zn
0.31719531 0.67155313 0.30806867 2 46 Zn
0.99415020 0.17077873 0.30890296 2 47 Zn
0.97488676 0.67110202 0.30888525 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31770149 0.50371494 0.39249240 4 133 Al
0.65099884 0.00275827 0.39216127 4 134 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 -4.5358 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2443 -118090.2371 -118090.2371 0.0219 -4.2214
Dipole moment in unit cell = 0.0000 -0.0000 -4.6130 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 2 -118090.2472 -118090.2388 -118090.2388 0.0078 -4.2254
Dipole moment in unit cell = 0.0000 -0.0000 -4.5897 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 3 -118090.2435 -118090.2394 -118090.2394 0.0062 -4.2261
Dipole moment in unit cell = 0.0000 -0.0000 -4.5708 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 4 -118090.2423 -118090.2406 -118090.2406 0.0020 -4.2274
Dipole moment in unit cell = 0.0000 -0.0000 -4.5704 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 5 -118090.2422 -118090.2406 -118090.2406 0.0020 -4.2273
Dipole moment in unit cell = 0.0000 -0.0000 -4.5634 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 6 -118090.2420 -118090.2412 -118090.2412 0.0006 -4.2260
Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 7 -118090.2420 -118090.2415 -118090.2415 0.0003 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -4.5664 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2415
siesta: Atomic forces (eV/Ang):
1 -0.086291 0.029118 0.006605
2 -0.069651 -0.011042 0.014165
3 -0.015684 -0.047846 -0.042271
4 -0.008601 -0.030480 0.019519
5 -0.062923 0.076696 -0.029890
6 0.038467 0.002297 0.018187
7 -0.032123 0.107350 0.025776
8 0.118990 -0.170616 -0.037631
9 0.206944 0.154424 0.035163
10 -0.003940 0.014536 -0.006261
11 -0.011272 -0.018377 0.057467
12 -0.012534 0.375489 -0.095402
13 -0.034637 -0.036656 0.019993
14 0.138425 -0.034531 -0.029003
15 0.004851 -0.042680 -0.028398
16 -0.060571 0.053214 -0.023444
17 -0.023881 0.136250 0.015708
18 -0.027739 0.021581 -0.045737
19 0.042764 -0.056728 -0.173736
20 0.042751 -0.055363 -0.104257
21 -0.126263 0.067435 0.029319
22 -0.016741 -0.127932 -0.015658
23 0.002808 0.077984 0.075555
24 -0.045981 -0.033728 0.002048
25 -0.001191 0.069684 -0.013100
26 -0.005036 0.041196 0.000572
27 0.064585 -0.108650 -0.050664
28 0.019908 -0.043479 0.002080
29 -0.041645 0.017133 0.021895
30 -0.037727 0.034739 -0.002633
31 -0.119343 0.055252 0.102788
32 0.056689 0.010274 0.044557
33 0.087272 -0.077856 0.042857
34 0.091524 -0.030608 0.042320
35 -0.022305 -0.025886 -0.071390
36 0.087259 0.019605 -0.061681
37 0.011475 -0.009040 -0.013824
38 -0.036411 0.062079 0.039581
39 -0.050827 0.031076 0.016075
40 0.029995 -0.088634 -0.029352
41 -0.004258 0.002359 0.038329
42 0.017386 0.048748 -0.003600
43 -0.040363 -0.113745 0.031440
44 0.032128 -0.037224 0.002083
45 0.054975 -0.023351 -0.009117
46 0.026468 -0.026578 0.002793
47 -0.140199 0.146805 -0.001126
48 -0.055817 -0.013065 0.005917
49 -0.090042 -0.074400 0.953412
50 -0.034540 -0.036237 0.262049
51 0.039143 -0.036113 0.291603
52 0.083896 -0.068825 0.977950
53 0.039613 -0.066852 0.395131
54 -0.034144 -0.076844 0.411338
55 -0.040057 0.098409 0.438943
56 0.005922 0.034917 0.212844
57 0.089001 0.092036 0.576215
58 -0.101685 0.090789 0.589593
59 -0.013081 0.035870 0.206778
60 0.039605 0.097506 0.465751
61 0.060243 0.026930 0.007983
62 0.075437 -0.085892 -0.084068
63 0.012729 0.000081 -0.053402
64 -0.015237 0.008218 -0.061384
65 -0.067487 -0.081507 -0.093583
66 -0.051871 0.024129 0.015552
67 -0.028721 0.008099 -0.215253
68 -0.090645 0.034690 -0.263831
69 -0.068024 -0.008245 -0.173914
70 0.074942 -0.005263 -0.186373
71 0.099020 0.041272 -0.270228
72 0.020089 0.017800 -0.216349
73 -0.011087 0.006099 0.044916
74 -0.011343 0.010461 0.023178
75 0.004757 0.008268 0.068178
76 0.002206 0.006113 0.069570
77 0.011636 0.009781 0.020457
78 0.012689 0.003518 0.039648
79 0.009964 0.000446 0.090946
80 0.015655 -0.002971 0.059099
81 0.006550 0.005510 0.045069
82 -0.006622 0.005980 0.048791
83 -0.014509 -0.004050 0.063766
84 -0.006441 -0.002588 0.096545
85 0.006434 0.042580 0.060303
86 -0.003864 0.042608 0.060872
87 -0.016522 0.036541 0.047683
88 -0.012497 0.045381 0.049532
89 0.008035 0.043374 0.049085
90 0.013286 0.031498 0.047643
91 -0.013873 -0.016821 -0.133406
92 -0.005570 -0.020997 -0.131228
93 0.006766 -0.015417 -0.128011
94 0.015316 -0.025104 -0.142405
95 0.006132 -0.024144 -0.149235
96 -0.010277 -0.024014 -0.145621
97 0.003470 0.023138 0.172654
98 0.003322 0.019783 0.170588
99 -0.001220 0.021841 0.167574
100 0.000956 0.021276 0.166301
101 -0.001694 0.020029 0.172104
102 -0.002687 0.022608 0.172727
103 0.000267 -0.019577 0.024976
104 -0.000891 -0.019403 0.028464
105 -0.002286 -0.018565 0.029708
106 0.000689 -0.017981 0.028765
107 0.002404 -0.018499 0.028054
108 0.001443 -0.018228 0.025599
109 0.000045 -0.167575 -0.175895
110 -0.000354 -0.165973 -0.176149
111 -0.002216 -0.168783 -0.173189
112 -0.002038 -0.165617 -0.174064
113 0.001094 -0.166169 -0.175374
114 0.001477 -0.168189 -0.173235
115 -0.001322 0.068265 -0.204168
116 0.000163 0.068009 -0.203692
117 0.001946 0.068783 -0.204802
118 0.000494 0.066640 -0.207870
119 -0.000926 0.066147 -0.207998
120 -0.002530 0.068334 -0.204858
121 -0.000173 0.066518 -0.341244
122 -0.000026 0.066664 -0.338982
123 -0.000557 0.067097 -0.336417
124 -0.000432 0.067669 -0.336021
125 0.000625 0.066043 -0.349559
126 0.000701 0.064973 -0.351086
127 -0.000002 -0.029770 -0.204590
128 0.000011 -0.030118 -0.207112
129 -0.000045 -0.030774 -0.209617
130 -0.000114 -0.030687 -0.209300
131 0.000064 -0.028766 -0.196277
132 0.000035 -0.028676 -0.195596
133 -0.114052 -0.566191 -0.028545
134 -0.101993 0.103231 0.005791
----------------------------------------
Tot -0.223718 -0.198644 -0.225592
----------------------------------------
Max 0.977950
Res 0.132296 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.566191 constrained
Stress-tensor-Voigt (kbar): -17.77 -18.23 -7.60 0.11 -0.58 0.05
(Free)E + p*V (eV/cell) -118042.1495
Target enthalpy (eV/cell) -118090.2415
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.812 -0.018 1.735 1.741 1.730 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.007
2 6.758 1.813 -0.019 1.738 1.746 1.733 -0.096 -0.085 -0.100
0.006 0.004 0.003 0.006 0.008
3 6.780 1.860 -0.036 1.666 1.866 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.783 1.859 -0.036 1.668 1.869 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.724 1.745 1.755 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.042 1.672 1.804 1.703 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.927 1.638 -0.082 -0.149 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.772 1.817 -0.023 1.744 1.745 1.746 -0.097 -0.085 -0.106
0.007 0.005 0.004 0.006 0.008
9 6.762 1.815 -0.021 1.739 1.743 1.737 -0.095 -0.085 -0.102
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.926 1.639 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.769 1.881 -0.042 1.673 1.799 1.707 -0.074 -0.125 -0.083
0.006 0.007 0.008 0.008 0.006
12 6.770 1.810 -0.020 1.735 1.744 1.756 -0.105 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.763 1.714 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.734 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.762 1.741 1.741 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.734 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.782 1.858 -0.038 1.762 1.712 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.814 1.860 -0.044 1.773 1.728 1.776 -0.106 -0.098 -0.107
0.007 0.008 0.005 0.007 0.007
32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.738 1.756 1.742 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.816 1.861 -0.045 1.771 1.733 1.775 -0.106 -0.099 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.771 1.733 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.754 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.222
14 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.190 0.365 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.392 0.195 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.177 0.310 0.300 1.973 1.977 1.968 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.218
21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.168 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.217
23 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.206 0.353 0.235 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.241 0.235 0.234
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.232
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.236 0.444 0.181 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.234 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.187 0.372 0.215 1.977 1.978 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.196 0.346 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.190 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.217 0.388 0.214 1.976 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.216 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
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 0.229 0.227 0.231
62 11.176 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 0.233 0.231
63 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 0.229 0.228 0.231
64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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 0.232
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.504 0.035 0.207 0.244 0.210 0.111 0.072 0.114
0.145 0.110 0.068 0.106 0.142
134 2.063 0.499 0.036 0.207 0.244 0.208 0.114 0.072 0.112
0.144 0.110 0.067 0.108 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 363 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.46340808 0.42279115 0.38181730 1 1 O
0.50525370 0.92258451 0.38174902 1 2 O
0.99260975 0.17218123 0.38113819 1 3 O
0.97576446 0.67221149 0.38099323 1 4 O
0.64928925 0.14951514 0.38090399 1 5 O
0.64930487 0.66297102 0.38226924 1 6 O
0.81374575 0.41204125 0.38053864 1 7 O
0.80050435 0.93127506 0.38127887 1 8 O
0.16784877 0.43051991 0.38147035 1 9 O
0.15496017 0.91171679 0.38079224 1 10 O
0.31932950 0.16328599 0.38247544 1 11 O
0.31948372 0.64962447 0.38143472 1 12 O
0.64938047 0.32883092 0.37141781 2 13 Zn
0.66145799 0.80939862 0.36286651 2 14 Zn
0.98443143 0.33745759 0.37008180 2 15 Zn
0.98438753 0.83745005 0.37004913 2 16 Zn
0.30722227 0.30936040 0.36294338 2 17 Zn
0.31957097 0.82885467 0.37154436 2 18 Zn
0.45649955 0.08799548 0.36113559 2 19 Zn
0.50999677 0.58789009 0.36126960 2 20 Zn
0.15170373 0.07833301 0.37070813 2 21 Zn
0.12063415 0.59838001 0.36148068 2 22 Zn
0.84842523 0.09810901 0.36141056 2 23 Zn
0.81707203 0.57851533 0.37009582 2 24 Zn
0.64615265 0.32958378 0.32741415 1 25 O
0.65212902 0.82924497 0.32243378 1 26 O
0.98691971 0.33415726 0.32599338 1 27 O
0.98168883 0.83414008 0.32599280 1 28 O
0.31692959 0.32926534 0.32252544 1 29 O
0.32262895 0.82962424 0.32752681 1 30 O
0.48496689 0.08185886 0.32108902 1 31 O
0.48389702 0.58205098 0.32121628 1 32 O
0.15234024 0.08121411 0.32488162 1 33 O
0.14916148 0.58556522 0.32138547 1 34 O
0.81960541 0.08567430 0.32133119 1 35 O
0.81631622 0.58118381 0.32467876 1 36 O
0.81678759 0.41260159 0.31133721 2 37 Zn
0.81991535 0.91426715 0.30898644 2 38 Zn
0.14905990 0.41413653 0.30903671 2 39 Zn
0.15195932 0.91281663 0.31137279 2 40 Zn
0.48611768 0.41168115 0.30917148 2 41 Zn
0.48259936 0.91149055 0.30916920 2 42 Zn
0.65161295 0.17140473 0.30797629 2 43 Zn
0.65741035 0.66184840 0.30730975 2 44 Zn
0.31091471 0.16182775 0.30733735 2 45 Zn
0.31719782 0.67134120 0.30806983 2 46 Zn
0.99393282 0.17063496 0.30890354 2 47 Zn
0.97505904 0.67083065 0.30884030 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31742295 0.50281922 0.39242286 4 133 Al
0.65091844 0.00276026 0.39220909 4 134 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 -4.5756 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2543 -118090.2544 -118090.2544 0.0232 -4.2310
Dipole moment in unit cell = 0.0000 -0.0000 -4.6251 D
Electric field for dipole correction = 0.000000 0.000000 0.001278 Ry/Bohr/e
siesta: 2 -118090.2576 -118090.2493 -118090.2493 0.0081 -4.2238
Dipole moment in unit cell = 0.0000 -0.0000 -4.6093 D
Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 3 -118090.2538 -118090.2516 -118090.2516 0.0064 -4.2277
Dipole moment in unit cell = 0.0000 -0.0000 -4.5518 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 4 -118090.2527 -118090.2514 -118090.2514 0.0017 -4.2265
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: 5 -118090.2528 -118090.2515 -118090.2515 0.0018 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -4.5876 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 6 -118090.2522 -118090.2515 -118090.2515 0.0006 -4.2313
Dipole moment in unit cell = 0.0000 -0.0000 -4.5747 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 7 -118090.2523 -118090.2517 -118090.2517 0.0004 -4.2298
Dipole moment in unit cell = 0.0000 -0.0000 -4.5683 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2518
siesta: Atomic forces (eV/Ang):
1 -0.014916 0.000114 0.016211
2 -0.052054 0.004161 0.002984
3 -0.002507 -0.024078 -0.022560
4 0.001232 -0.030820 -0.020092
5 -0.042759 0.040955 -0.033731
6 0.017534 0.023560 -0.008258
7 0.000057 0.049394 0.001749
8 0.014605 -0.078835 0.002141
9 0.065994 0.054247 0.013780
10 0.005758 0.031867 -0.011993
11 -0.020796 0.026709 0.032458
12 -0.009067 0.112517 -0.045938
13 -0.011631 -0.011044 0.013381
14 0.047341 -0.020152 -0.004528
15 -0.012198 -0.020360 -0.014640
16 -0.010016 0.007691 -0.007034
17 -0.038735 0.034389 -0.005812
18 -0.014140 -0.012263 0.004962
19 -0.041350 -0.075147 -0.048743
20 0.019994 -0.006349 -0.027738
21 -0.046499 0.026495 0.006578
22 -0.007960 -0.022163 0.013684
23 -0.018490 0.040589 0.028146
24 -0.026647 -0.000873 -0.010002
25 -0.000345 0.026731 0.002442
26 -0.002986 0.018965 0.000139
27 0.030853 -0.016620 -0.010367
28 0.003685 -0.009687 -0.008696
29 -0.018092 0.009301 -0.001203
30 -0.013140 0.015687 0.008082
31 -0.078025 0.030923 0.054788
32 0.030578 0.012300 0.002750
33 0.002161 -0.025171 0.020829
34 0.037203 0.013290 0.011866
35 -0.029286 0.005632 -0.006090
36 0.024207 -0.009369 -0.003325
37 0.000071 -0.009447 0.000631
38 -0.015099 0.033042 0.017147
39 -0.005354 0.025476 -0.003998
40 0.002519 -0.033309 -0.003937
41 0.003337 0.010639 0.000148
42 0.009358 0.025762 0.000471
43 -0.020333 -0.028960 0.005219
44 0.054019 -0.006484 0.000489
45 -0.064423 -0.017542 -0.000986
46 0.016747 -0.009592 0.006485
47 -0.028236 0.043974 -0.009257
48 0.002073 0.004159 0.013472
49 -0.084646 -0.078548 0.941854
50 -0.034685 -0.042330 0.277786
51 0.036321 -0.038475 0.306263
52 0.083272 -0.077891 0.957765
53 0.036053 -0.065827 0.418582
54 -0.033748 -0.074569 0.412283
55 -0.043729 0.097367 0.463217
56 -0.005050 0.036168 0.212697
57 0.085940 0.091164 0.569590
58 -0.088731 0.087445 0.574193
59 -0.000499 0.038694 0.205985
60 0.041895 0.095495 0.474172
61 0.061259 0.025656 0.012249
62 0.073656 -0.083571 -0.077044
63 0.016716 0.004382 -0.063887
64 -0.013616 0.005278 -0.069517
65 -0.068657 -0.078606 -0.080900
66 -0.054076 0.021265 0.013886
67 -0.029696 0.007494 -0.216605
68 -0.094639 0.036283 -0.265860
69 -0.067079 -0.013026 -0.178207
70 0.072891 -0.002963 -0.187266
71 0.098069 0.037378 -0.266264
72 0.027269 0.017536 -0.217666
73 -0.011305 0.005705 0.043315
74 -0.011488 0.010630 0.024444
75 0.004590 0.007135 0.068203
76 0.001527 0.006352 0.070292
77 0.012566 0.009710 0.020599
78 0.013413 0.003590 0.040689
79 0.009889 0.000726 0.091253
80 0.016509 -0.003627 0.061115
81 0.006457 0.006196 0.044493
82 -0.006179 0.005354 0.047875
83 -0.014697 -0.003410 0.064164
84 -0.007646 -0.002878 0.097194
85 0.005909 0.042433 0.060983
86 -0.003766 0.043358 0.060635
87 -0.016560 0.036454 0.047626
88 -0.012524 0.045061 0.048545
89 0.008562 0.042873 0.049697
90 0.013262 0.031778 0.047378
91 -0.014075 -0.017258 -0.133647
92 -0.006441 -0.020714 -0.131236
93 0.007063 -0.016035 -0.128273
94 0.015710 -0.024477 -0.141986
95 0.006055 -0.024443 -0.149490
96 -0.009777 -0.023504 -0.146454
97 0.003472 0.023192 0.172722
98 0.003340 0.019915 0.170919
99 -0.001079 0.021870 0.167445
100 0.000938 0.021138 0.166493
101 -0.001803 0.020185 0.172034
102 -0.002704 0.022593 0.173061
103 0.000226 -0.019476 0.025120
104 -0.000958 -0.019608 0.028324
105 -0.002279 -0.018541 0.029827
106 0.000578 -0.018158 0.028914
107 0.002435 -0.018438 0.028101
108 0.001591 -0.018356 0.025773
109 0.000107 -0.167475 -0.175978
110 -0.000346 -0.166016 -0.176381
111 -0.002296 -0.168679 -0.173323
112 -0.002097 -0.165697 -0.174301
113 0.001115 -0.166176 -0.175355
114 0.001521 -0.168211 -0.173546
115 -0.001304 0.068136 -0.204222
116 0.000081 0.068121 -0.203747
117 0.001974 0.068643 -0.204920
118 0.000593 0.066789 -0.208010
119 -0.000966 0.066074 -0.208121
120 -0.002542 0.068429 -0.205083
121 -0.000183 0.066645 -0.340721
122 -0.000031 0.066716 -0.338403
123 -0.000564 0.067243 -0.335896
124 -0.000431 0.067707 -0.335468
125 0.000641 0.066149 -0.349056
126 0.000706 0.065055 -0.350516
127 -0.000004 -0.029853 -0.205263
128 0.000012 -0.030214 -0.207776
129 -0.000047 -0.030859 -0.210289
130 -0.000116 -0.030790 -0.209966
131 0.000068 -0.028851 -0.196947
132 0.000035 -0.028774 -0.196262
133 -0.023614 -0.143541 -0.006860
134 -0.020235 0.045864 -0.023714
----------------------------------------
Tot -0.278375 0.009863 -0.054569
----------------------------------------
Max 0.957765
Res 0.123331 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.143541 constrained
Stress-tensor-Voigt (kbar): -17.75 -18.17 -7.62 0.00 -0.71 0.03
(Free)E + p*V (eV/cell) -118042.2340
Target enthalpy (eV/cell) -118090.2518
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.813 -0.019 1.736 1.743 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.756 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.041 1.672 1.803 1.702 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.925 1.638 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.771 1.817 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.767 1.816 -0.022 1.741 1.744 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.842 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.769 1.880 -0.042 1.673 1.801 1.705 -0.074 -0.125 -0.083
0.006 0.007 0.007 0.008 0.006
12 6.761 1.808 -0.018 1.724 1.743 1.755 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.715 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.781 1.735 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.781 1.734 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.762 1.713 1.758 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.819 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.860 -0.040 1.737 1.756 1.741 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.815 1.860 -0.044 1.770 1.732 1.776 -0.106 -0.098 -0.108
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.175 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.222
14 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.190 0.366 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.167 0.302 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.176 0.393 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.213 0.230 0.223
19 11.175 0.308 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.173 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.209 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.170 0.326 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
23 11.167 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.208 0.354 0.235 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.345 0.236 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.190 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.215 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 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 0.229 0.228 0.231
64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 0.330 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.206 0.244 0.209 0.114 0.072 0.113
0.145 0.111 0.068 0.106 0.143
134 2.067 0.502 0.035 0.206 0.244 0.208 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0056
* Maximum dynamic memory allocated = 364 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.46353695 0.42296823 0.38189278 1 1 O
0.50486279 0.92270344 0.38174617 1 2 O
0.99271006 0.17206064 0.38110936 1 3 O
0.97576845 0.67215934 0.38091320 1 4 O
0.64893638 0.14956425 0.38077846 1 5 O
0.64929134 0.66332431 0.38224808 1 6 O
0.81388866 0.41216268 0.38051567 1 7 O
0.80043424 0.93103226 0.38133770 1 8 O
0.16813134 0.43080280 0.38149846 1 9 O
0.15522990 0.91189377 0.38077080 1 10 O
0.31890332 0.16388693 0.38254301 1 11 O
0.31938591 0.64990595 0.38130128 1 12 O
0.64939373 0.32879253 0.37143631 2 13 Zn
0.66133716 0.80943127 0.36282951 2 14 Zn
0.98447008 0.33739593 0.37007979 2 15 Zn
0.98448848 0.83750023 0.37005346 2 16 Zn
0.30691878 0.30960144 0.36286770 2 17 Zn
0.31971019 0.82867116 0.37162501 2 18 Zn
0.45553975 0.08753452 0.36114058 2 19 Zn
0.51018406 0.58791766 0.36123072 2 20 Zn
0.15160760 0.07841446 0.37070097 2 21 Zn
0.12071038 0.59858062 0.36148496 2 22 Zn
0.84833120 0.09825865 0.36143640 2 23 Zn
0.81689570 0.57854803 0.37011388 2 24 Zn
0.64604033 0.32962915 0.32744309 1 25 O
0.65217726 0.82934409 0.32240649 1 26 O
0.98716514 0.33473613 0.32599730 1 27 O
0.98149007 0.83451154 0.32597839 1 28 O
0.31693263 0.32934989 0.32245585 1 29 O
0.32259653 0.82972496 0.32758788 1 30 O
0.48427686 0.08207387 0.32113525 1 31 O
0.48412529 0.58226655 0.32116402 1 32 O
0.15175784 0.08131165 0.32495561 1 33 O
0.14904122 0.58612211 0.32134883 1 34 O
0.81937425 0.08606052 0.32135331 1 35 O
0.81628185 0.58102949 0.32482610 1 36 O
0.81664333 0.41256226 0.31137197 2 37 Zn
0.81976166 0.91472906 0.30898075 2 38 Zn
0.14925897 0.41459119 0.30901737 2 39 Zn
0.15191683 0.91282043 0.31140758 2 40 Zn
0.48627464 0.41179557 0.30914347 2 41 Zn
0.48259109 0.91162312 0.30918113 2 42 Zn
0.65141272 0.17147014 0.30794263 2 43 Zn
0.65831581 0.66188658 0.30730442 2 44 Zn
0.30965360 0.16174655 0.30732945 2 45 Zn
0.31729268 0.67140948 0.30807672 2 46 Zn
0.99388957 0.17093249 0.30889248 2 47 Zn
0.97497664 0.67099990 0.30888053 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31743974 0.50259526 0.39245297 4 133 Al
0.65084618 0.00298740 0.39215540 4 134 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 -4.5753 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2571 -118090.2534 -118090.2534 0.0218 -4.2274
Dipole moment in unit cell = 0.0000 -0.0000 -4.5447 D
Electric field for dipole correction = 0.000000 0.000000 0.001256 Ry/Bohr/e
siesta: 2 -118090.2582 -118090.2558 -118090.2558 0.0040 -4.2268
Dipole moment in unit cell = 0.0000 -0.0000 -4.5517 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 3 -118090.2572 -118090.2555 -118090.2555 0.0036 -4.2270
Dipole moment in unit cell = 0.0000 -0.0000 -4.6009 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 4 -118090.2562 -118090.2555 -118090.2555 0.0008 -4.2271
Dipole moment in unit cell = 0.0000 -0.0000 -4.5953 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 5 -118090.2563 -118090.2557 -118090.2557 0.0006 -4.2264
Dipole moment in unit cell = 0.0000 -0.0000 -4.5678 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 6 -118090.2563 -118090.2560 -118090.2560 0.0003 -4.2275
Dipole moment in unit cell = 0.0000 -0.0000 -4.5808 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2560
siesta: Atomic forces (eV/Ang):
1 0.005017 -0.012663 -0.005788
2 0.004240 0.023491 0.015963
3 -0.031613 0.019338 -0.004394
4 -0.020833 0.001849 0.004672
5 -0.031698 0.039285 -0.027968
6 0.005665 -0.021995 0.013868
7 -0.017363 0.014170 0.010761
8 -0.000868 -0.035376 0.000231
9 -0.017211 -0.000201 -0.010274
10 -0.026293 0.010346 -0.010255
11 0.012795 -0.002101 -0.002675
12 0.001109 -0.046640 -0.005278
13 -0.008405 0.006857 0.014454
14 0.059745 0.016426 -0.022027
15 -0.009327 -0.003126 -0.013388
16 -0.007665 0.010824 -0.004395
17 0.008377 -0.004002 -0.005033
18 -0.024960 0.024989 -0.019316
19 -0.083619 0.027707 -0.017511
20 0.018323 -0.011572 -0.014292
21 -0.003156 0.011768 0.013335
22 0.020523 -0.053283 -0.013700
23 -0.020901 0.010858 0.006938
24 -0.008444 0.005707 -0.007164
25 0.003769 0.023680 -0.008680
26 -0.002690 0.020119 -0.003776
27 0.029819 -0.045609 -0.014954
28 -0.004844 -0.019099 -0.003575
29 -0.022278 0.011133 0.005205
30 -0.010552 0.019868 -0.018940
31 -0.049907 0.035322 0.008559
32 0.043137 0.007934 0.003986
33 0.003571 -0.042060 0.020545
34 0.042323 -0.019689 0.022486
35 -0.009279 0.002643 -0.014672
36 0.056972 -0.000381 -0.034495
37 0.008766 -0.004009 -0.008362
38 -0.009515 0.028240 0.018705
39 -0.015332 0.031676 0.000364
40 0.018001 -0.035914 -0.012846
41 -0.012205 -0.007993 0.024529
42 -0.004031 0.016356 0.006662
43 -0.045163 -0.041030 0.026391
44 0.040342 -0.004397 -0.000591
45 -0.009228 0.014353 -0.012070
46 0.020350 0.006156 0.009705
47 -0.050226 0.030714 0.002517
48 -0.014628 -0.007236 0.006027
49 -0.086420 -0.078008 0.950642
50 -0.035429 -0.036977 0.274204
51 0.035666 -0.037918 0.296306
52 0.083811 -0.071910 0.964710
53 0.038297 -0.066599 0.405636
54 -0.032489 -0.071227 0.414328
55 -0.043402 0.096490 0.456767
56 0.002375 0.034982 0.214617
57 0.086475 0.093305 0.573729
58 -0.096353 0.087301 0.585222
59 -0.007191 0.036839 0.207743
60 0.041818 0.095603 0.469543
61 0.060804 0.023188 0.008598
62 0.076134 -0.082902 -0.081623
63 0.012435 0.002005 -0.060467
64 -0.015229 0.008075 -0.063989
65 -0.067469 -0.083193 -0.087870
66 -0.052574 0.025045 0.015376
67 -0.028506 0.007789 -0.214724
68 -0.093980 0.034183 -0.262860
69 -0.066556 -0.008681 -0.178727
70 0.073860 -0.004239 -0.184450
71 0.097136 0.040391 -0.268171
72 0.024731 0.017375 -0.216036
73 -0.011195 0.006671 0.044540
74 -0.011540 0.009981 0.023610
75 0.004787 0.008002 0.068355
76 0.002306 0.005945 0.069295
77 0.011745 0.010295 0.020618
78 0.012957 0.003124 0.039277
79 0.009803 0.000411 0.090989
80 0.016426 -0.002901 0.059408
81 0.006390 0.005519 0.045258
82 -0.006690 0.005875 0.047269
83 -0.014309 -0.004028 0.064550
84 -0.007120 -0.002623 0.096414
85 0.006345 0.042350 0.060055
86 -0.003640 0.043150 0.061118
87 -0.016610 0.036517 0.047539
88 -0.012627 0.045281 0.049478
89 0.008218 0.042998 0.048906
90 0.013200 0.031671 0.047589
91 -0.013795 -0.016538 -0.133450
92 -0.006088 -0.021272 -0.130853
93 0.006979 -0.015276 -0.128323
94 0.015695 -0.025313 -0.141912
95 0.005857 -0.023884 -0.149270
96 -0.010133 -0.024193 -0.145908
97 0.003467 0.023138 0.172707
98 0.003352 0.019749 0.170557
99 -0.001189 0.021876 0.167562
100 0.000893 0.021098 0.166179
101 -0.001734 0.020104 0.172174
102 -0.002665 0.022521 0.172735
103 0.000237 -0.019580 0.025089
104 -0.000958 -0.019303 0.028324
105 -0.002235 -0.018573 0.029811
106 0.000662 -0.017874 0.028756
107 0.002394 -0.018526 0.028057
108 0.001511 -0.018121 0.025549
109 0.000037 -0.167700 -0.175857
110 -0.000374 -0.165969 -0.176062
111 -0.002242 -0.168918 -0.173155
112 -0.002072 -0.165643 -0.173967
113 0.001123 -0.166343 -0.175304
114 0.001524 -0.168165 -0.173201
115 -0.001284 0.068283 -0.204136
116 0.000148 0.068072 -0.203559
117 0.001949 0.068801 -0.204817
118 0.000540 0.066734 -0.207818
119 -0.000967 0.066187 -0.207969
120 -0.002555 0.068398 -0.204814
121 -0.000171 0.066391 -0.342082
122 -0.000029 0.066500 -0.339828
123 -0.000580 0.066978 -0.337245
124 -0.000431 0.067516 -0.336881
125 0.000638 0.065908 -0.350402
126 0.000713 0.064811 -0.351943
127 -0.000003 -0.029631 -0.203572
128 0.000012 -0.029979 -0.206094
129 -0.000047 -0.030635 -0.208598
130 -0.000115 -0.030550 -0.208285
131 0.000067 -0.028630 -0.195259
132 0.000035 -0.028538 -0.194578
133 0.037592 0.054204 -0.027447
134 -0.046221 -0.004795 -0.032229
----------------------------------------
Tot -0.163464 -0.034095 -0.135060
----------------------------------------
Max 0.964710
Res 0.122998 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.083619 constrained
Stress-tensor-Voigt (kbar): -17.79 -18.12 -7.64 0.04 -0.68 0.02
(Free)E + p*V (eV/cell) -118042.2355
Target enthalpy (eV/cell) -118090.2560
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.019 1.736 1.742 1.732 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
2 6.755 1.812 -0.019 1.736 1.745 1.731 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.867 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.041 1.672 1.803 1.703 -0.073 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.744 1.745 -0.096 -0.084 -0.105
0.007 0.005 0.004 0.006 0.008
10 6.791 1.841 -0.030 1.692 1.926 1.639 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.799 1.706 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
12 6.759 1.808 -0.018 1.720 1.744 1.756 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.861 -0.040 1.737 1.756 1.742 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.816 1.860 -0.044 1.771 1.733 1.775 -0.106 -0.099 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.167 0.303 0.296 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.175 0.308 0.301 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.169 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
23 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.206 0.352 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.241 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.231
63 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 0.229 0.228 0.231
64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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 0.233 0.231
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.505 0.035 0.207 0.244 0.209 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.069 0.503 0.035 0.207 0.244 0.208 0.114 0.072 0.113
0.144 0.110 0.067 0.107 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 365 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.46374315 0.42325156 0.38201356 1 1 O
0.50423734 0.92289373 0.38174159 1 2 O
0.99287056 0.17186770 0.38106323 1 3 O
0.97577485 0.67207590 0.38078516 1 4 O
0.64837179 0.14964281 0.38057760 1 5 O
0.64926971 0.66388957 0.38221424 1 6 O
0.81411731 0.41235699 0.38047892 1 7 O
0.80032207 0.93064378 0.38143182 1 8 O
0.16858344 0.43125543 0.38154344 1 9 O
0.15566147 0.91217694 0.38073651 1 10 O
0.31822143 0.16484844 0.38265113 1 11 O
0.31922942 0.65035633 0.38108778 1 12 O
0.64941496 0.32873110 0.37146592 2 13 Zn
0.66114383 0.80948351 0.36277031 2 14 Zn
0.98453193 0.33729727 0.37007656 2 15 Zn
0.98465000 0.83758052 0.37006039 2 16 Zn
0.30643320 0.30998710 0.36274662 2 17 Zn
0.31993293 0.82837755 0.37175405 2 18 Zn
0.45400408 0.08679700 0.36114856 2 19 Zn
0.51048371 0.58796178 0.36116852 2 20 Zn
0.15145380 0.07854478 0.37068952 2 21 Zn
0.12083236 0.59890159 0.36149181 2 22 Zn
0.84818075 0.09849808 0.36147773 2 23 Zn
0.81661356 0.57860034 0.37014278 2 24 Zn
0.64586061 0.32970174 0.32748939 1 25 O
0.65225445 0.82950268 0.32236282 1 26 O
0.98755782 0.33566233 0.32600358 1 27 O
0.98117204 0.83510588 0.32595533 1 28 O
0.31693748 0.32948518 0.32234452 1 29 O
0.32254465 0.82988611 0.32768559 1 30 O
0.48317281 0.08241788 0.32120923 1 31 O
0.48449052 0.58261146 0.32108040 1 32 O
0.15082599 0.08146770 0.32507400 1 33 O
0.14884880 0.58701313 0.32129019 1 34 O
0.81900440 0.08667846 0.32138870 1 35 O
0.81622686 0.58078258 0.32506185 1 36 O
0.81641251 0.41249932 0.31142759 2 37 Zn
0.81951575 0.91546813 0.30897165 2 38 Zn
0.14957750 0.41531864 0.30898644 2 39 Zn
0.15184883 0.91282650 0.31146324 2 40 Zn
0.48652578 0.41197864 0.30909866 2 41 Zn
0.48257787 0.91183523 0.30920023 2 42 Zn
0.65109235 0.17157480 0.30788877 2 43 Zn
0.65976454 0.66194765 0.30729590 2 44 Zn
0.30763581 0.16161662 0.30731681 2 45 Zn
0.31744445 0.67151873 0.30808774 2 46 Zn
0.99382038 0.17140854 0.30887479 2 47 Zn
0.97484480 0.67127070 0.30894492 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31746660 0.50223691 0.39250114 4 133 Al
0.65073056 0.00335084 0.39206950 4 134 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 -4.5706 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2491 -118090.2429 -118090.2429 0.0255 -4.2256
Dipole moment in unit cell = 0.0000 -0.0000 -4.5547 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 2 -118090.2515 -118090.2451 -118090.2451 0.0061 -4.2249
Dipole moment in unit cell = 0.0000 -0.0000 -4.5602 D
Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: 3 -118090.2490 -118090.2453 -118090.2453 0.0054 -4.2242
Dipole moment in unit cell = 0.0000 -0.0000 -4.6213 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 4 -118090.2471 -118090.2455 -118090.2455 0.0013 -4.2293
Dipole moment in unit cell = 0.0000 -0.0000 -4.6171 D
Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 5 -118090.2471 -118090.2457 -118090.2457 0.0011 -4.2288
Dipole moment in unit cell = 0.0000 -0.0000 -4.5656 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 6 -118090.2472 -118090.2465 -118090.2465 0.0005 -4.2270
Dipole moment in unit cell = 0.0000 -0.0000 -4.5811 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2465
siesta: Atomic forces (eV/Ang):
1 0.037266 -0.032184 -0.043492
2 0.098001 0.053766 0.037103
3 -0.079389 0.087673 0.023673
4 -0.056691 0.052539 0.046745
5 -0.016166 0.033334 -0.004425
6 -0.012210 -0.093162 0.049675
7 -0.044787 -0.041777 0.024764
8 -0.031673 0.038741 -0.004891
9 -0.162574 -0.087268 -0.050124
10 -0.074806 -0.024280 -0.009118
11 0.065841 -0.046710 -0.060750
12 0.020569 -0.309085 0.063869
13 -0.003676 0.033504 0.016015
14 0.080842 0.069018 -0.050684
15 -0.003864 0.020273 -0.012096
16 0.000855 0.013246 0.001419
17 0.078564 -0.071775 -0.039452
18 -0.036400 0.097725 -0.076151
19 -0.046073 0.149795 0.036025
20 0.017612 -0.021171 0.011746
21 0.065969 -0.012610 0.026244
22 0.071119 -0.095733 -0.056292
23 -0.027459 -0.034566 -0.033743
24 0.026243 0.014311 0.001742
25 0.011182 0.018469 -0.025996
26 -0.001980 0.021604 -0.008895
27 0.027246 -0.101166 -0.020988
28 -0.017536 -0.038360 0.007468
29 -0.029987 0.014514 0.018619
30 -0.006493 0.024489 -0.062744
31 -0.004427 0.042126 -0.057810
32 0.061357 0.001249 0.006042
33 0.009331 -0.073821 0.021709
34 0.053073 -0.081753 0.042115
35 0.020731 -0.006075 -0.024983
36 0.107757 0.017264 -0.077694
37 0.028167 0.010637 -0.028164
38 0.001986 0.075751 0.028283
39 -0.030561 0.092526 0.010655
40 0.048307 -0.038078 -0.031984
41 -0.036631 -0.027747 0.053178
42 -0.023648 -0.006555 0.014674
43 -0.075627 -0.063622 0.068653
44 -0.074082 -0.008233 -0.005880
45 0.229290 0.059516 -0.012916
46 0.027483 0.031702 0.012869
47 -0.088429 -0.002841 0.035207
48 -0.035480 -0.033593 -0.010185
49 -0.089025 -0.078065 0.964785
50 -0.036568 -0.027584 0.268447
51 0.034995 -0.036494 0.280418
52 0.083865 -0.063148 0.975982
53 0.041428 -0.068457 0.384948
54 -0.029667 -0.066394 0.417035
55 -0.043566 0.095349 0.446365
56 0.013520 0.033856 0.218117
57 0.086859 0.096713 0.580455
58 -0.107463 0.087512 0.602782
59 -0.017775 0.034988 0.211512
60 0.041861 0.095767 0.462479
61 0.060066 0.019238 0.002427
62 0.079803 -0.081802 -0.088819
63 0.005278 -0.001911 -0.054860
64 -0.017293 0.012664 -0.054995
65 -0.064988 -0.090444 -0.098680
66 -0.050518 0.031001 0.017410
67 -0.026762 0.007988 -0.211671
68 -0.092917 0.031110 -0.258153
69 -0.065788 -0.001553 -0.179537
70 0.075228 -0.006339 -0.180128
71 0.095892 0.045467 -0.271645
72 0.020823 0.016905 -0.213232
73 -0.011005 0.008134 0.047063
74 -0.011549 0.008804 0.022431
75 0.005137 0.009547 0.069356
76 0.003391 0.005519 0.068322
77 0.010310 0.011093 0.021114
78 0.012233 0.002438 0.037571
79 0.009876 -0.000210 0.091274
80 0.016284 -0.001850 0.057328
81 0.006183 0.004435 0.047161
82 -0.007277 0.006784 0.046976
83 -0.013800 -0.005204 0.065679
84 -0.006536 -0.002151 0.095839
85 0.007065 0.042255 0.058406
86 -0.003410 0.042786 0.061782
87 -0.016700 0.036638 0.047225
88 -0.012806 0.045519 0.050815
89 0.007631 0.043184 0.047477
90 0.013091 0.031431 0.047800
91 -0.013310 -0.015322 -0.133504
92 -0.005509 -0.022158 -0.130578
93 0.006814 -0.014046 -0.128686
94 0.015670 -0.026712 -0.142148
95 0.005526 -0.022940 -0.149280
96 -0.010715 -0.025265 -0.145471
97 0.003446 0.023152 0.172869
98 0.003403 0.019640 0.170046
99 -0.001329 0.021932 0.167974
100 0.000800 0.021138 0.165816
101 -0.001581 0.020055 0.172593
102 -0.002572 0.022497 0.172403
103 0.000216 -0.019903 0.025201
104 -0.000956 -0.018938 0.028496
105 -0.002171 -0.018821 0.029836
106 0.000793 -0.017556 0.028616
107 0.002312 -0.018822 0.028120
108 0.001425 -0.017835 0.025336
109 -0.000076 -0.167935 -0.176005
110 -0.000427 -0.165782 -0.175875
111 -0.002146 -0.169188 -0.173276
112 -0.002018 -0.165448 -0.173756
113 0.001138 -0.166495 -0.175588
114 0.001529 -0.167974 -0.173021
115 -0.001238 0.068468 -0.204266
116 0.000267 0.067920 -0.203527
117 0.001902 0.069004 -0.204921
118 0.000436 0.066569 -0.207782
119 -0.000972 0.066316 -0.207975
120 -0.002574 0.068268 -0.204652
121 -0.000141 0.066320 -0.342217
122 -0.000007 0.066516 -0.340086
123 -0.000569 0.066897 -0.337379
124 -0.000434 0.067545 -0.337116
125 0.000608 0.065849 -0.350541
126 0.000701 0.064810 -0.352204
127 0.000002 -0.029612 -0.203329
128 0.000011 -0.029934 -0.205869
129 -0.000049 -0.030614 -0.208357
130 -0.000115 -0.030498 -0.208059
131 0.000063 -0.028611 -0.195018
132 0.000036 -0.028497 -0.194353
133 0.136340 0.351236 -0.059163
134 -0.085560 -0.086026 -0.048421
----------------------------------------
Tot 0.222516 -0.123665 -0.251016
----------------------------------------
Max 0.975982
Res 0.129099 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.351236 constrained
Stress-tensor-Voigt (kbar): -17.84 -18.01 -7.68 0.08 -0.65 0.00
(Free)E + p*V (eV/cell) -118042.2436
Target enthalpy (eV/cell) -118090.2465
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.736 1.740 1.732 -0.095 -0.083 -0.099
0.006 0.004 0.003 0.006 0.007
2 6.754 1.812 -0.019 1.736 1.746 1.730 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.783 1.859 -0.036 1.668 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.762 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.769 1.879 -0.042 1.672 1.804 1.705 -0.073 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.693 1.927 1.639 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.816 -0.022 1.740 1.745 1.741 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.772 1.818 -0.023 1.744 1.742 1.749 -0.097 -0.084 -0.106
0.007 0.005 0.004 0.007 0.008
10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.767 1.881 -0.042 1.670 1.796 1.708 -0.073 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.756 1.807 -0.017 1.713 1.746 1.757 -0.097 -0.084 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.764 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.780 1.734 1.772 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.762 1.741 1.742 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.743 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.782 1.858 -0.038 1.762 1.713 1.756 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.815 1.860 -0.044 1.774 1.727 1.776 -0.107 -0.097 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.738 1.755 1.743 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.817 1.860 -0.045 1.771 1.734 1.774 -0.106 -0.099 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.791 1.860 -0.040 1.740 1.754 1.746 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.773 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.755 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.368 0.220 1.974 1.982 1.975 1.982 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.215 0.230 0.223
19 11.175 0.309 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.175 0.308 0.300 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.207 0.351 0.238 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.007 0.003 0.006 0.242 0.234 0.235
22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.208 0.232 0.218
23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.208 0.232 0.217
24 11.204 0.349 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.241 0.235 0.234
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.232
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.185 0.360 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.444 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
42 11.192 0.371 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.230
43 11.189 0.375 0.213 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.228 0.227 0.230
44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.345 0.237 1.977 1.979 1.974 1.978 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.218 0.389 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.217 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.232
63 11.160 0.319 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.230
64 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 0.229 0.228 0.231
65 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
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.506 0.035 0.209 0.244 0.209 0.114 0.072 0.111
0.143 0.108 0.068 0.108 0.144
134 2.072 0.505 0.035 0.207 0.245 0.208 0.114 0.072 0.114
0.145 0.110 0.067 0.108 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 366 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.46355062 0.42298700 0.38190079 1 1 O
0.50482134 0.92271605 0.38174586 1 2 O
0.99272070 0.17204786 0.38110630 1 3 O
0.97576888 0.67215381 0.38090472 1 4 O
0.64889897 0.14956945 0.38076515 1 5 O
0.64928991 0.66336177 0.38224584 1 6 O
0.81390381 0.41217556 0.38051324 1 7 O
0.80042681 0.93100652 0.38134393 1 8 O
0.16816129 0.43083280 0.38150144 1 9 O
0.15525850 0.91191254 0.38076853 1 10 O
0.31885813 0.16395065 0.38255018 1 11 O
0.31937554 0.64993580 0.38128713 1 12 O
0.64939514 0.32878846 0.37143828 2 13 Zn
0.66132435 0.80943473 0.36282559 2 14 Zn
0.98447418 0.33738939 0.37007957 2 15 Zn
0.98449918 0.83750555 0.37005392 2 16 Zn
0.30688660 0.30962700 0.36285968 2 17 Zn
0.31972495 0.82865171 0.37163356 2 18 Zn
0.45543799 0.08748565 0.36114111 2 19 Zn
0.51020391 0.58792059 0.36122660 2 20 Zn
0.15159741 0.07842310 0.37070021 2 21 Zn
0.12071847 0.59860189 0.36148541 2 22 Zn
0.84832123 0.09827452 0.36143913 2 23 Zn
0.81687700 0.57855149 0.37011579 2 24 Zn
0.64602842 0.32963396 0.32744616 1 25 O
0.65218238 0.82935460 0.32240360 1 26 O
0.98719116 0.33479751 0.32599772 1 27 O
0.98146899 0.83455093 0.32597686 1 28 O
0.31693295 0.32935885 0.32244848 1 29 O
0.32259309 0.82973564 0.32759435 1 30 O
0.48420370 0.08209666 0.32114015 1 31 O
0.48414950 0.58228940 0.32115848 1 32 O
0.15169609 0.08132199 0.32496345 1 33 O
0.14902847 0.58618115 0.32134494 1 34 O
0.81934974 0.08610146 0.32135566 1 35 O
0.81627820 0.58101313 0.32484172 1 36 O
0.81662803 0.41255809 0.31137566 2 37 Zn
0.81974536 0.91477804 0.30898015 2 38 Zn
0.14928008 0.41463939 0.30901532 2 39 Zn
0.15191232 0.91282083 0.31141126 2 40 Zn
0.48629128 0.41180770 0.30914050 2 41 Zn
0.48259022 0.91163718 0.30918240 2 42 Zn
0.65139149 0.17147708 0.30793906 2 43 Zn
0.65841181 0.66189062 0.30730386 2 44 Zn
0.30951988 0.16173794 0.30732862 2 45 Zn
0.31730274 0.67141672 0.30807745 2 46 Zn
0.99388499 0.17096404 0.30889131 2 47 Zn
0.97496790 0.67101785 0.30888480 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31744152 0.50257151 0.39245616 4 133 Al
0.65083852 0.00301149 0.39214971 4 134 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 -4.5526 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2583 -118090.2569 -118090.2569 0.0231 -4.2315
Dipole moment in unit cell = 0.0000 -0.0000 -4.7402 D
Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 2 -118090.2594 -118090.2529 -118090.2529 0.0062 -4.2209
Dipole moment in unit cell = 0.0000 -0.0000 -4.6929 D
Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 3 -118090.2574 -118090.2546 -118090.2546 0.0050 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5368 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 4 -118090.2568 -118090.2555 -118090.2555 0.0011 -4.2275
Dipole moment in unit cell = 0.0000 -0.0000 -4.5325 D
Electric field for dipole correction = 0.000000 0.000000 0.001253 Ry/Bohr/e
siesta: 5 -118090.2568 -118090.2555 -118090.2555 0.0011 -4.2270
Dipole moment in unit cell = 0.0000 -0.0000 -4.5924 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 6 -118090.2563 -118090.2556 -118090.2556 0.0005 -4.2252
Dipole moment in unit cell = 0.0000 -0.0000 -4.5740 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 7 -118090.2564 -118090.2559 -118090.2559 0.0003 -4.2278
Dipole moment in unit cell = 0.0000 -0.0000 -4.5767 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2559
siesta: Atomic forces (eV/Ang):
1 0.007089 -0.015063 -0.009341
2 0.010731 0.025008 0.017724
3 -0.034577 0.024624 -0.002015
4 -0.023513 0.004658 0.006643
5 -0.030895 0.040228 -0.025868
6 0.006231 -0.027210 0.014948
7 -0.019046 0.011063 0.011399
8 -0.003243 -0.030319 -0.001165
9 -0.028555 -0.006459 -0.013629
10 -0.029367 0.006976 -0.010125
11 0.016068 -0.007407 -0.009221
12 0.001430 -0.063993 0.001161
13 -0.008391 0.008248 0.014330
14 0.060614 0.020992 -0.022753
15 -0.008822 -0.001562 -0.013342
16 -0.007329 0.012029 -0.003822
17 0.013360 -0.007044 -0.005916
18 -0.025489 0.028963 -0.023158
19 -0.084670 0.038756 -0.012282
20 0.018472 -0.010361 -0.011806
21 0.000774 0.010728 0.014077
22 0.024048 -0.055002 -0.017911
23 -0.022408 0.007378 0.004547
24 -0.000184 0.006631 -0.007047
25 0.004341 0.023225 -0.009591
26 -0.001972 0.019520 -0.002545
27 0.029236 -0.049232 -0.013948
28 -0.005208 -0.021622 -0.001058
29 -0.023008 0.011322 0.006951
30 -0.010909 0.018835 -0.020537
31 -0.046997 0.036949 0.003729
32 0.045016 0.007513 0.004790
33 0.003642 -0.044286 0.021101
34 0.043432 -0.023759 0.026423
35 -0.007044 0.002543 -0.015062
36 0.062365 0.000909 -0.036747
37 0.010077 -0.002492 -0.009704
38 -0.007996 0.030067 0.019431
39 -0.015433 0.032484 0.001593
40 0.019079 -0.035048 -0.014146
41 -0.013349 -0.008893 0.025970
42 -0.005633 0.015711 0.006801
43 -0.048656 -0.042264 0.029678
44 0.031380 -0.001721 -0.003845
45 0.002481 0.017122 -0.015075
46 0.021444 0.008277 0.009682
47 -0.052980 0.029040 0.003669
48 -0.015114 -0.008879 -0.000593
49 -0.086647 -0.078580 0.951485
50 -0.035336 -0.035755 0.273094
51 0.036198 -0.037259 0.294616
52 0.083524 -0.072210 0.965422
53 0.038150 -0.067091 0.403663
54 -0.032058 -0.071313 0.413389
55 -0.043897 0.096817 0.455366
56 0.002943 0.035234 0.213975
57 0.086109 0.093719 0.573586
58 -0.096348 0.087710 0.586346
59 -0.008104 0.037401 0.207466
60 0.041754 0.095638 0.468803
61 0.060712 0.022825 0.008323
62 0.076376 -0.082777 -0.082260
63 0.012038 0.001528 -0.059869
64 -0.015176 0.008475 -0.063108
65 -0.067251 -0.083833 -0.088628
66 -0.052713 0.025375 0.015611
67 -0.028424 0.007694 -0.214293
68 -0.093842 0.034217 -0.262459
69 -0.066563 -0.008112 -0.178584
70 0.073843 -0.004391 -0.184024
71 0.097168 0.040828 -0.268410
72 0.024479 0.017262 -0.215404
73 -0.011120 0.006848 0.044870
74 -0.011530 0.009793 0.023344
75 0.004878 0.008369 0.068695
76 0.002240 0.006061 0.069478
77 0.011550 0.010371 0.020605
78 0.012983 0.003146 0.039356
79 0.010022 0.000297 0.091348
80 0.016467 -0.003013 0.059497
81 0.006278 0.005392 0.045599
82 -0.006524 0.005946 0.047496
83 -0.014394 -0.004323 0.064818
84 -0.007335 -0.002636 0.096632
85 0.006418 0.042378 0.059957
86 -0.003623 0.043116 0.061208
87 -0.016658 0.036537 0.047497
88 -0.012644 0.045235 0.049523
89 0.008177 0.043004 0.048758
90 0.013210 0.031619 0.047627
91 -0.013764 -0.016426 -0.133556
92 -0.006045 -0.021331 -0.130877
93 0.006957 -0.015179 -0.128376
94 0.015713 -0.025464 -0.141995
95 0.005844 -0.023766 -0.149396
96 -0.010198 -0.024254 -0.145992
97 0.003488 0.023151 0.172834
98 0.003365 0.019807 0.170591
99 -0.001201 0.021878 0.167732
100 0.000890 0.021141 0.166249
101 -0.001730 0.020143 0.172333
102 -0.002664 0.022568 0.172817
103 0.000247 -0.019660 0.025215
104 -0.000960 -0.019297 0.028462
105 -0.002224 -0.018685 0.029860
106 0.000690 -0.017902 0.028844
107 0.002350 -0.018605 0.028120
108 0.001506 -0.018124 0.025648
109 0.000029 -0.167660 -0.176002
110 -0.000387 -0.165898 -0.176170
111 -0.002232 -0.168884 -0.173313
112 -0.002062 -0.165573 -0.174066
113 0.001124 -0.166300 -0.175462
114 0.001529 -0.168084 -0.173332
115 -0.001273 0.068275 -0.204238
116 0.000163 0.068011 -0.203651
117 0.001941 0.068788 -0.204921
118 0.000525 0.066675 -0.207920
119 -0.000971 0.066175 -0.208054
120 -0.002559 0.068339 -0.204907
121 -0.000169 0.066502 -0.341308
122 -0.000017 0.066640 -0.339063
123 -0.000569 0.067105 -0.336473
124 -0.000428 0.067646 -0.336123
125 0.000637 0.066031 -0.349635
126 0.000703 0.064950 -0.351187
127 -0.000001 -0.029758 -0.204487
128 0.000012 -0.030099 -0.207015
129 -0.000048 -0.030763 -0.209515
130 -0.000116 -0.030668 -0.209203
131 0.000066 -0.028756 -0.196174
132 0.000035 -0.028660 -0.195500
133 0.045495 0.075673 -0.030752
134 -0.048244 -0.011280 -0.034801
----------------------------------------
Tot -0.138698 -0.032855 -0.151948
----------------------------------------
Max 0.965422
Res 0.123100 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.084670 constrained
Stress-tensor-Voigt (kbar): -17.79 -18.11 -7.64 0.04 -0.68 0.01
(Free)E + p*V (eV/cell) -118042.2412
Target enthalpy (eV/cell) -118090.2559
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.019 1.736 1.742 1.732 -0.096 -0.084 -0.099
0.006 0.004 0.003 0.006 0.008
2 6.755 1.812 -0.019 1.736 1.745 1.731 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.867 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.745 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.879 -0.042 1.672 1.803 1.703 -0.073 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.082 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.744 1.745 -0.096 -0.084 -0.105
0.007 0.005 0.004 0.006 0.008
10 6.791 1.841 -0.030 1.692 1.925 1.639 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.799 1.706 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
12 6.759 1.808 -0.018 1.720 1.744 1.756 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.780 1.735 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.782 1.858 -0.038 1.762 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.044 1.774 1.728 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.789 1.861 -0.040 1.737 1.756 1.742 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.816 1.860 -0.044 1.771 1.733 1.775 -0.106 -0.099 -0.107
0.007 0.007 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.733 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.790 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.043 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.393 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.175 0.308 0.301 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.168 0.325 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.218
23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.206 0.352 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.241 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.185 0.361 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.234 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.231
63 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 0.229 0.228 0.231
64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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 0.233 0.232
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.505 0.035 0.207 0.244 0.209 0.114 0.072 0.112
0.144 0.110 0.068 0.107 0.144
134 2.069 0.503 0.035 0.207 0.244 0.208 0.114 0.072 0.113
0.144 0.110 0.067 0.107 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0062
* Maximum dynamic memory allocated = 367 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.46371909 0.42302560 0.38194835 1 1 O
0.50458320 0.92299949 0.38177375 1 2 O
0.99251239 0.17212690 0.38107859 1 3 O
0.97557318 0.67214407 0.38084872 1 4 O
0.64834044 0.14990572 0.38061528 1 5 O
0.64933128 0.66345960 0.38225359 1 6 O
0.81386284 0.41235887 0.38051339 1 7 O
0.80034035 0.93057988 0.38139145 1 8 O
0.16815736 0.43102352 0.38150180 1 9 O
0.15523689 0.91211263 0.38073319 1 10 O
0.31863549 0.16440210 0.38259128 1 11 O
0.31930533 0.64970352 0.38117682 1 12 O
0.64933527 0.32881662 0.37147835 2 13 Zn
0.66173581 0.80961611 0.36275555 2 14 Zn
0.98443203 0.33732604 0.37005507 2 15 Zn
0.98452209 0.83763597 0.37005103 2 16 Zn
0.30674429 0.30977821 0.36278588 2 17 Zn
0.31962633 0.82870961 0.37166186 2 18 Zn
0.45391343 0.08738186 0.36112431 2 19 Zn
0.51051791 0.58786783 0.36117370 2 20 Zn
0.15152306 0.07857030 0.37071825 2 21 Zn
0.12098621 0.59836746 0.36145840 2 22 Zn
0.84805239 0.09845455 0.36146865 2 23 Zn
0.81672704 0.57862763 0.37011895 2 24 Zn
0.64597064 0.32984242 0.32745412 1 25 O
0.65220628 0.82958113 0.32237628 1 26 O
0.98764522 0.33492373 0.32597717 1 27 O
0.98125762 0.83470502 0.32596292 1 28 O
0.31674072 0.32951302 0.32240179 1 29 O
0.32247345 0.82995850 0.32761064 1 30 O
0.48322510 0.08254851 0.32118544 1 31 O
0.48472271 0.58252591 0.32112268 1 32 O
0.15123677 0.08107938 0.32506180 1 33 O
0.14929494 0.58647564 0.32135926 1 34 O
0.81909557 0.08644515 0.32134853 1 35 O
0.81677725 0.58088992 0.32490292 1 36 O
0.81659193 0.41250671 0.31138833 2 37 Zn
0.81954832 0.91538723 0.30900858 2 38 Zn
0.14931697 0.41526020 0.30900177 2 39 Zn
0.15203807 0.91256706 0.31141636 2 40 Zn
0.48631037 0.41183880 0.30916132 2 41 Zn
0.48253558 0.91186393 0.30920407 2 42 Zn
0.65081106 0.17122226 0.30796146 2 43 Zn
0.65943950 0.66191013 0.30729280 2 44 Zn
0.30847954 0.16179513 0.30729620 2 45 Zn
0.31756411 0.67153486 0.30809980 2 46 Zn
0.99340007 0.17142735 0.30888827 2 47 Zn
0.97477060 0.67109519 0.30891765 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31784080 0.50293783 0.39242893 4 133 Al
0.65036928 0.00311995 0.39204504 4 134 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 -4.6777 D
Electric field for dipole correction = 0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2591 -118090.2717 -118090.2717 0.0252 -4.2279
Dipole moment in unit cell = 0.0000 -0.0000 -4.2823 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 2 -118090.2642 -118090.2596 -118090.2596 0.0057 -4.2211
Dipole moment in unit cell = 0.0000 -0.0000 -4.3890 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 3 -118090.2615 -118090.2628 -118090.2628 0.0062 -4.2237
Dipole moment in unit cell = 0.0000 -0.0000 -4.5994 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 4 -118090.2588 -118090.2584 -118090.2584 0.0008 -4.2290
Dipole moment in unit cell = 0.0000 -0.0000 -4.5988 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 5 -118090.2588 -118090.2584 -118090.2584 0.0008 -4.2289
Dipole moment in unit cell = 0.0000 -0.0000 -4.5940 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 6 -118090.2588 -118090.2584 -118090.2584 0.0005 -4.2282
Dipole moment in unit cell = 0.0000 -0.0000 -4.5913 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2585
siesta: Atomic forces (eV/Ang):
1 0.006962 -0.013215 -0.026177
2 -0.038235 -0.022028 -0.013369
3 -0.024820 0.010786 0.011201
4 0.038206 0.014204 -0.016916
5 -0.011562 -0.064778 0.001833
6 -0.019917 0.013475 -0.007485
7 -0.007573 -0.024286 0.005025
8 -0.062258 0.070414 0.008271
9 0.027017 -0.001819 -0.003167
10 -0.026214 -0.010018 0.004215
11 -0.031229 0.008487 0.029093
12 0.014685 0.049502 -0.029349
13 0.007181 0.016893 0.006931
14 0.008488 -0.051347 -0.005144
15 -0.010835 0.045618 0.000210
16 -0.007992 -0.033681 -0.005195
17 0.022105 0.003989 0.004012
18 -0.013169 0.007001 -0.032014
19 0.076418 0.013720 -0.018916
20 0.062391 -0.002302 0.007515
21 -0.006026 0.005265 0.016755
22 -0.053360 -0.011822 0.041558
23 -0.016408 -0.022320 -0.021375
24 0.022143 -0.005735 0.001650
25 0.015311 -0.011217 -0.020598
26 -0.008936 0.005218 -0.015530
27 -0.004112 -0.025015 -0.002912
28 -0.013343 -0.017429 -0.003348
29 -0.016347 0.007511 0.003607
30 0.011850 -0.001802 -0.017226
31 0.005341 0.000311 -0.024240
32 0.023213 0.008799 -0.010068
33 -0.006404 -0.016429 -0.005920
34 0.026863 -0.014589 -0.006476
35 -0.008283 0.003804 0.006395
36 0.031587 -0.004623 -0.040311
37 0.017148 -0.011465 -0.011236
38 0.022736 0.048440 0.003590
39 -0.012893 0.055184 -0.002735
40 -0.015122 0.017839 -0.015609
41 -0.015950 -0.003660 0.008345
42 -0.006689 -0.005181 -0.001256
43 -0.003135 0.035700 0.045099
44 -0.021776 0.006444 -0.001824
45 0.056679 0.023865 0.000919
46 0.011320 -0.000092 0.002050
47 0.032389 -0.078512 0.012196
48 0.038209 -0.002511 -0.019145
49 -0.085074 -0.077229 0.957360
50 -0.037163 -0.032098 0.280165
51 0.033986 -0.034861 0.287376
52 0.086223 -0.070483 0.966620
53 0.037541 -0.067062 0.406753
54 -0.031100 -0.066921 0.426122
55 -0.046896 0.092897 0.466122
56 0.009545 0.035691 0.218205
57 0.086067 0.095256 0.576452
58 -0.099329 0.085453 0.596441
59 -0.012741 0.036382 0.201713
60 0.042590 0.096928 0.475748
61 0.059220 0.021120 0.006171
62 0.079227 -0.083019 -0.088166
63 0.011129 0.001989 -0.061345
64 -0.016138 0.006817 -0.057849
65 -0.069377 -0.087023 -0.090923
66 -0.051703 0.028338 0.014861
67 -0.025549 0.010927 -0.212937
68 -0.094694 0.032427 -0.262658
69 -0.065263 -0.005866 -0.180650
70 0.072370 -0.004149 -0.180091
71 0.093910 0.041485 -0.265584
72 0.026020 0.018329 -0.214480
73 -0.011046 0.007503 0.044891
74 -0.011565 0.009419 0.023569
75 0.004267 0.008448 0.069330
76 0.002912 0.006410 0.069138
77 0.011283 0.010591 0.021591
78 0.012832 0.003053 0.038776
79 0.009501 -0.000204 0.091280
80 0.016706 -0.002424 0.059247
81 0.006405 0.005181 0.046444
82 -0.006715 0.006148 0.047126
83 -0.013785 -0.004492 0.064865
84 -0.007493 -0.002626 0.096776
85 0.006240 0.042234 0.059373
86 -0.003443 0.043080 0.061403
87 -0.016577 0.036743 0.046981
88 -0.012768 0.045155 0.049905
89 0.008329 0.043123 0.048647
90 0.013119 0.031466 0.047376
91 -0.013547 -0.016039 -0.133624
92 -0.006111 -0.021705 -0.130937
93 0.006771 -0.014927 -0.128663
94 0.015872 -0.025581 -0.141883
95 0.005820 -0.023609 -0.149074
96 -0.010309 -0.024573 -0.146210
97 0.003454 0.023133 0.172917
98 0.003389 0.019816 0.170460
99 -0.001165 0.021943 0.167783
100 0.000853 0.021144 0.166124
101 -0.001747 0.020104 0.172383
102 -0.002608 0.022585 0.172718
103 0.000253 -0.019759 0.025209
104 -0.000986 -0.019278 0.028452
105 -0.002227 -0.018738 0.029913
106 0.000708 -0.017838 0.028846
107 0.002347 -0.018723 0.028152
108 0.001525 -0.018087 0.025628
109 0.000029 -0.167650 -0.176096
110 -0.000390 -0.165804 -0.176153
111 -0.002232 -0.168882 -0.173406
112 -0.002066 -0.165485 -0.174042
113 0.001119 -0.166290 -0.175521
114 0.001543 -0.167999 -0.173324
115 -0.001267 0.068280 -0.204321
116 0.000159 0.067921 -0.203672
117 0.001940 0.068788 -0.204963
118 0.000530 0.066592 -0.207959
119 -0.000976 0.066179 -0.208106
120 -0.002564 0.068254 -0.204921
121 -0.000174 0.066572 -0.340876
122 -0.000008 0.066721 -0.338674
123 -0.000576 0.067169 -0.336045
124 -0.000430 0.067743 -0.335718
125 0.000635 0.066092 -0.349210
126 0.000710 0.065046 -0.350785
127 -0.000003 -0.029827 -0.204994
128 0.000012 -0.030166 -0.207522
129 -0.000049 -0.030832 -0.210018
130 -0.000115 -0.030735 -0.209715
131 0.000067 -0.028827 -0.196681
132 0.000035 -0.028726 -0.196009
133 -0.027399 -0.067538 -0.013206
134 0.038690 0.056782 -0.041308
----------------------------------------
Tot 0.136169 -0.116019 -0.159975
----------------------------------------
Max 0.966620
Res 0.123717 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.078512 constrained
Stress-tensor-Voigt (kbar): -17.81 -18.10 -7.68 -0.00 -0.66 0.03
(Free)E + p*V (eV/cell) -118042.1882
Target enthalpy (eV/cell) -118090.2585
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.736 1.741 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.760 1.807 -0.018 1.719 1.746 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.802 1.703 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.693 1.926 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.740 1.746 1.741 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.797 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.018 1.723 1.744 1.756 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.715 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.780 1.734 1.771 -0.109 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.763 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.728 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.861 -0.040 1.737 1.754 1.743 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.817 1.860 -0.045 1.771 1.734 1.775 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.817 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
36 6.791 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.168 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.174 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.207 0.353 0.237 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.235 0.235
22 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
23 11.168 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.208 0.232 0.217
24 11.205 0.350 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.232
38 11.184 0.359 0.222 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.231
41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
43 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.072 0.504 0.035 0.206 0.245 0.207 0.114 0.072 0.114
0.144 0.110 0.067 0.108 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.46367419 0.42301531 0.38193568 1 1 O
0.50464666 0.92292395 0.38176632 1 2 O
0.99256791 0.17210584 0.38108598 1 3 O
0.97562534 0.67214667 0.38086365 1 4 O
0.64848929 0.14981610 0.38065522 1 5 O
0.64932026 0.66343353 0.38225152 1 6 O
0.81387376 0.41231002 0.38051335 1 7 O
0.80036339 0.93069358 0.38137879 1 8 O
0.16815841 0.43097269 0.38150171 1 9 O
0.15524265 0.91205931 0.38074261 1 10 O
0.31869482 0.16428179 0.38258033 1 11 O
0.31932404 0.64976542 0.38120621 1 12 O
0.64935122 0.32880911 0.37146767 2 13 Zn
0.66162615 0.80956777 0.36277422 2 14 Zn
0.98444327 0.33734293 0.37006160 2 15 Zn
0.98451599 0.83760122 0.37005180 2 16 Zn
0.30678222 0.30973791 0.36280555 2 17 Zn
0.31965261 0.82869418 0.37165432 2 18 Zn
0.45431972 0.08740952 0.36112879 2 19 Zn
0.51043423 0.58788189 0.36118780 2 20 Zn
0.15154287 0.07853107 0.37071345 2 21 Zn
0.12091485 0.59842993 0.36146560 2 22 Zn
0.84812403 0.09840657 0.36146079 2 23 Zn
0.81676700 0.57860734 0.37011811 2 24 Zn
0.64598604 0.32978687 0.32745200 1 25 O
0.65219991 0.82952076 0.32238356 1 26 O
0.98752421 0.33489009 0.32598265 1 27 O
0.98131395 0.83466396 0.32596664 1 28 O
0.31679195 0.32947194 0.32241424 1 29 O
0.32250533 0.82989911 0.32760630 1 30 O
0.48348589 0.08242809 0.32117337 1 31 O
0.48456995 0.58246288 0.32113222 1 32 O
0.15135918 0.08114403 0.32503559 1 33 O
0.14922393 0.58639716 0.32135545 1 34 O
0.81916330 0.08635356 0.32135043 1 35 O
0.81664426 0.58092275 0.32488661 1 36 O
0.81660155 0.41252040 0.31138495 2 37 Zn
0.81960083 0.91522488 0.30900100 2 38 Zn
0.14930714 0.41509476 0.30900538 2 39 Zn
0.15200456 0.91263469 0.31141500 2 40 Zn
0.48630528 0.41183051 0.30915577 2 41 Zn
0.48255014 0.91180350 0.30919830 2 42 Zn
0.65096574 0.17129017 0.30795549 2 43 Zn
0.65916562 0.66190493 0.30729575 2 44 Zn
0.30875678 0.16177989 0.30730484 2 45 Zn
0.31749446 0.67150338 0.30809384 2 46 Zn
0.99352930 0.17130388 0.30888908 2 47 Zn
0.97482318 0.67107458 0.30890890 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31773440 0.50284021 0.39243619 4 133 Al
0.65049433 0.00309105 0.39207293 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 54
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5622 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2594 -118090.2551 -118090.2551 0.0229 -4.2263
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: 2 -118090.2588 -118090.2584 -118090.2584 0.0020 -4.2228
Dipole moment in unit cell = 0.0000 -0.0000 -4.6818 D
Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 3 -118090.2588 -118090.2581 -118090.2581 0.0019 -4.2305
Dipole moment in unit cell = 0.0000 -0.0000 -4.5896 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 4 -118090.2593 -118090.2591 -118090.2591 0.0002 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.5878 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2591
siesta: Atomic forces (eV/Ang):
1 0.006877 -0.011679 -0.023404
2 -0.027561 -0.010223 -0.007392
3 -0.027236 0.014398 0.010184
4 0.024814 0.011858 -0.009471
5 -0.014920 -0.037919 -0.005516
6 -0.013855 0.003130 -0.002516
7 -0.010513 -0.016277 0.007356
8 -0.047928 0.047739 0.002840
9 0.012450 -0.002611 -0.006346
10 -0.026489 -0.006119 0.002658
11 -0.022072 0.002668 0.019217
12 0.011990 0.020752 -0.018249
13 0.004428 0.012690 0.007816
14 0.022457 -0.036418 -0.005949
15 -0.008936 0.034891 -0.003398
16 -0.008832 -0.023386 -0.005341
17 0.020790 0.005335 0.000862
18 -0.018210 0.013508 -0.030284
19 0.027547 0.018738 -0.021593
20 0.052280 -0.005234 0.003649
21 -0.004411 0.005400 0.015815
22 -0.034779 -0.021600 0.026062
23 -0.016488 -0.015674 -0.016076
24 0.016496 -0.002671 -0.001744
25 0.012660 -0.002841 -0.017040
26 -0.006167 0.010355 -0.011938
27 0.003439 -0.030014 -0.005767
28 -0.011587 -0.018622 -0.002679
29 -0.019286 0.010103 0.004698
30 0.007362 0.003150 -0.018165
31 -0.008013 0.006729 -0.018630
32 0.028707 0.007148 -0.005976
33 -0.003892 -0.021493 -0.002507
34 0.030671 -0.017770 0.000888
35 -0.009923 0.002421 0.001486
36 0.038734 -0.002537 -0.041050
37 0.016617 -0.008563 -0.010503
38 0.019571 0.041609 0.007251
39 -0.014024 0.040198 -0.001953
40 -0.006829 -0.000853 -0.015659
41 -0.015382 -0.003860 0.013113
42 -0.004868 -0.000244 0.000485
43 -0.012901 0.017916 0.043251
44 0.003399 0.007178 -0.003338
45 0.040155 0.016519 0.001307
46 0.013220 0.003150 0.004354
47 0.014856 -0.054304 0.010310
48 0.026934 -0.005407 -0.016882
49 -0.085414 -0.077344 0.956240
50 -0.037275 -0.032616 0.278597
51 0.034413 -0.034727 0.289044
52 0.086041 -0.070657 0.966646
53 0.037644 -0.066815 0.405856
54 -0.031135 -0.066966 0.423391
55 -0.046313 0.092913 0.463827
56 0.009722 0.035327 0.216925
57 0.086479 0.094950 0.575870
58 -0.099133 0.085691 0.594641
59 -0.013045 0.035977 0.202979
60 0.042054 0.096464 0.474219
61 0.059761 0.021685 0.006632
62 0.078302 -0.082970 -0.087172
63 0.011531 0.002075 -0.061356
64 -0.016121 0.007356 -0.059077
65 -0.068796 -0.086082 -0.090718
66 -0.051796 0.027527 0.014788
67 -0.026057 0.009945 -0.213047
68 -0.094456 0.032697 -0.262798
69 -0.065766 -0.006688 -0.180123
70 0.072992 -0.004240 -0.181215
71 0.094796 0.041304 -0.266432
72 0.025278 0.017795 -0.214805
73 -0.011089 0.007274 0.044867
74 -0.011634 0.009580 0.023498
75 0.004470 0.008355 0.069075
76 0.002710 0.006260 0.069166
77 0.011450 0.010600 0.021285
78 0.012871 0.003004 0.038875
79 0.009600 -0.000073 0.091275
80 0.016618 -0.002556 0.059259
81 0.006361 0.005197 0.046193
82 -0.006664 0.006110 0.047185
83 -0.013949 -0.004406 0.064785
84 -0.007368 -0.002617 0.096727
85 0.006267 0.042280 0.059520
86 -0.003504 0.043081 0.061403
87 -0.016614 0.036698 0.047117
88 -0.012726 0.045181 0.049829
89 0.008280 0.043086 0.048736
90 0.013172 0.031488 0.047435
91 -0.013601 -0.016132 -0.133619
92 -0.006076 -0.021632 -0.130920
93 0.006817 -0.014988 -0.128577
94 0.015829 -0.025526 -0.141895
95 0.005839 -0.023647 -0.149134
96 -0.010310 -0.024468 -0.146111
97 0.003469 0.023141 0.172878
98 0.003392 0.019823 0.170454
99 -0.001186 0.021927 0.167753
100 0.000876 0.021158 0.166133
101 -0.001739 0.020122 0.172344
102 -0.002631 0.022588 0.172734
103 0.000246 -0.019750 0.025185
104 -0.000988 -0.019285 0.028444
105 -0.002228 -0.018734 0.029885
106 0.000706 -0.017876 0.028832
107 0.002356 -0.018711 0.028112
108 0.001518 -0.018099 0.025608
109 0.000032 -0.167659 -0.176062
110 -0.000395 -0.165835 -0.176154
111 -0.002234 -0.168884 -0.173369
112 -0.002060 -0.165508 -0.174032
113 0.001118 -0.166291 -0.175493
114 0.001540 -0.168035 -0.173308
115 -0.001272 0.068285 -0.204289
116 0.000163 0.067945 -0.203659
117 0.001945 0.068795 -0.204943
118 0.000527 0.066614 -0.207946
119 -0.000978 0.066186 -0.208085
120 -0.002560 0.068276 -0.204908
121 -0.000171 0.066550 -0.340994
122 -0.000018 0.066699 -0.338776
123 -0.000572 0.067143 -0.336163
124 -0.000431 0.067716 -0.335829
125 0.000637 0.066076 -0.349330
126 0.000709 0.065017 -0.350898
127 -0.000003 -0.029806 -0.204844
128 0.000012 -0.030146 -0.207373
129 -0.000048 -0.030812 -0.209870
130 -0.000116 -0.030714 -0.209564
131 0.000067 -0.028806 -0.196531
132 0.000035 -0.028706 -0.195858
133 -0.007466 -0.032412 -0.019030
134 0.016931 0.039690 -0.038625
----------------------------------------
Tot 0.080990 -0.116303 -0.164446
----------------------------------------
Max 0.966646
Res 0.123179 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.054304 constrained
Stress-tensor-Voigt (kbar): -17.81 -18.11 -7.67 0.00 -0.67 0.03
(Free)E + p*V (eV/cell) -118042.1880
Target enthalpy (eV/cell) -118090.2591
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.812 -0.018 1.736 1.741 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.720 1.745 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.803 1.703 -0.074 -0.126 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.693 1.926 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.740 1.746 1.741 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.744 1.744 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.798 1.707 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.761 1.808 -0.018 1.722 1.744 1.756 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.715 1.756 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.780 1.735 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.743 -0.101 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.763 1.713 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.728 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.729 1.778 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.788 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.816 1.860 -0.045 1.771 1.734 1.775 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.816 1.860 -0.044 1.770 1.734 1.775 -0.106 -0.099 -0.108
0.007 0.007 0.005 0.007 0.006
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.234 0.221
17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.175 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.174 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.174 0.307 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
21 11.208 0.353 0.237 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.168 0.324 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
23 11.168 0.323 0.286 1.972 1.979 1.969 1.971 1.978 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.231
38 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
39 11.184 0.359 0.222 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.229 0.229
40 11.235 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.231
41 11.189 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.228 0.230
47 11.217 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.235
48 11.216 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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
66 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.071 0.504 0.035 0.206 0.245 0.208 0.114 0.072 0.114
0.144 0.110 0.067 0.108 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0046
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.46382119 0.42294388 0.38191723 1 1 O
0.50427848 0.92298764 0.38176700 1 2 O
0.99221773 0.17225790 0.38109046 1 3 O
0.97574951 0.67223407 0.38081815 1 4 O
0.64807279 0.14969084 0.38056944 1 5 O
0.64921661 0.66350736 0.38225087 1 6 O
0.81375853 0.41227595 0.38052678 1 7 O
0.79988876 0.93084962 0.38140797 1 8 O
0.16826835 0.43104878 0.38149037 1 9 O
0.15499356 0.91211281 0.38072956 1 10 O
0.31838382 0.16453078 0.38263600 1 11 O
0.31939635 0.64980958 0.38111732 1 12 O
0.64936076 0.32892216 0.37150211 2 13 Zn
0.66203606 0.80937590 0.36272801 2 14 Zn
0.98434162 0.33758258 0.37004305 2 15 Zn
0.98444817 0.83748506 0.37004065 2 16 Zn
0.30689720 0.30985589 0.36276980 2 17 Zn
0.31943902 0.82882864 0.37161364 2 18 Zn
0.45379668 0.08750295 0.36108110 2 19 Zn
0.51106300 0.58781446 0.36116768 2 20 Zn
0.15146562 0.07864753 0.37075127 2 21 Zn
0.12073751 0.59814323 0.36149926 2 22 Zn
0.84783989 0.09837554 0.36144652 2 23 Zn
0.81683951 0.57862503 0.37011654 2 24 Zn
0.64607066 0.32987013 0.32742509 1 25 O
0.65215654 0.82971591 0.32234807 1 26 O
0.98778467 0.33472021 0.32596180 1 27 O
0.98110292 0.83459686 0.32595473 1 28 O
0.31652138 0.32962854 0.32239916 1 29 O
0.32251105 0.83003630 0.32758156 1 30 O
0.48291914 0.08270891 0.32116244 1 31 O
0.48511782 0.58263809 0.32110328 1 32 O
0.15109198 0.08085404 0.32508075 1 33 O
0.14963440 0.58640767 0.32136430 1 34 O
0.81894560 0.08654615 0.32134952 1 35 O
0.81724479 0.58084071 0.32484303 1 36 O
0.81673270 0.41242776 0.31137229 2 37 Zn
0.81967718 0.91585683 0.30902854 2 38 Zn
0.14919971 0.41572158 0.30899499 2 39 Zn
0.15200673 0.91249976 0.31138916 2 40 Zn
0.48617663 0.41181618 0.30919010 2 41 Zn
0.48247875 0.91191623 0.30921013 2 42 Zn
0.65055633 0.17130085 0.30804533 2 43 Zn
0.65971571 0.66197069 0.30728410 2 44 Zn
0.30859189 0.16193742 0.30729082 2 45 Zn
0.31774545 0.67158763 0.30811304 2 46 Zn
0.99341773 0.17111527 0.30890626 2 47 Zn
0.97496560 0.67107157 0.30889486 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31786912 0.50277302 0.39238788 4 133 Al
0.65040934 0.00345492 0.39194990 4 134 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 -4.6867 D
Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2611 -118090.2898 -118090.2898 0.0238 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.2823 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 2 -118090.2654 -118090.2622 -118090.2622 0.0052 -4.2235
Dipole moment in unit cell = 0.0000 -0.0000 -4.4103 D
Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e
siesta: 3 -118090.2630 -118090.2706 -118090.2706 0.0070 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5874 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2612 -118090.2622 -118090.2622 0.0013 -4.2289
Dipole moment in unit cell = 0.0000 -0.0000 -4.5890 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 5 -118090.2611 -118090.2621 -118090.2621 0.0012 -4.2291
Dipole moment in unit cell = 0.0000 -0.0000 -4.5904 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 6 -118090.2611 -118090.2609 -118090.2609 0.0005 -4.2300
Dipole moment in unit cell = 0.0000 -0.0000 -4.5869 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 7 -118090.2611 -118090.2610 -118090.2610 0.0002 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.5893 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2610
siesta: Atomic forces (eV/Ang):
1 0.005866 -0.009002 -0.023558
2 0.024457 0.012442 -0.019593
3 -0.022923 0.002013 -0.008744
4 -0.019842 -0.011552 0.014853
5 -0.014808 0.086264 -0.038010
6 0.049411 0.000373 0.030494
7 0.002282 0.020880 0.011409
8 0.049639 -0.003486 -0.026887
9 -0.008954 -0.020843 -0.007453
10 -0.026137 -0.004726 0.003847
11 0.010537 0.003337 -0.006167
12 0.014605 -0.019614 -0.018371
13 -0.015478 -0.031427 -0.007238
14 -0.033468 0.032580 -0.015658
15 0.016456 -0.032013 -0.006169
16 -0.005967 0.033182 -0.015146
17 0.001631 -0.036487 -0.002500
18 0.006682 -0.009927 -0.014561
19 0.043233 -0.006650 0.037572
20 0.040762 -0.014762 -0.021092
21 -0.027466 -0.011502 0.030516
22 0.018509 0.007418 -0.020268
23 0.044796 0.004979 -0.001131
24 0.003311 -0.005520 0.003548
25 0.009301 0.001865 0.004384
26 0.016029 0.001712 -0.003579
27 -0.008182 -0.011325 0.003140
28 -0.005921 -0.007140 -0.000284
29 -0.005814 0.004824 0.000895
30 0.000747 -0.007683 -0.012407
31 0.031910 -0.013615 -0.020968
32 -0.000057 -0.003139 0.002662
33 0.032377 0.005827 -0.014938
34 0.000251 0.020329 0.023075
35 -0.012503 0.013241 0.007312
36 -0.005242 -0.004530 -0.013209
37 0.014767 -0.003588 -0.012697
38 0.003184 0.055038 -0.012031
39 -0.007108 0.050783 -0.005516
40 -0.016212 0.026671 -0.001812
41 -0.003674 0.012494 -0.015952
42 0.000757 -0.007559 -0.011117
43 0.030422 0.016426 0.022733
44 -0.025392 -0.002716 -0.001256
45 -0.010623 -0.004781 0.008007
46 0.005438 -0.015826 -0.005330
47 0.030434 -0.014663 -0.000565
48 0.041918 0.005412 -0.025164
49 -0.082950 -0.075998 0.954842
50 -0.034007 -0.030487 0.286193
51 0.033006 -0.031779 0.282593
52 0.084827 -0.072106 0.964311
53 0.035326 -0.067669 0.416329
54 -0.032750 -0.065745 0.428044
55 -0.048561 0.091878 0.489920
56 0.012479 0.035975 0.213812
57 0.086696 0.091716 0.580766
58 -0.095293 0.085011 0.592079
59 -0.015236 0.036438 0.200704
60 0.041810 0.097132 0.480339
61 0.054841 0.024501 0.006571
62 0.077288 -0.083961 -0.089239
63 0.016332 0.003506 -0.060911
64 -0.015328 0.005493 -0.055856
65 -0.070302 -0.084403 -0.091621
66 -0.049385 0.028189 0.011205
67 -0.024435 0.012215 -0.212812
68 -0.092359 0.031625 -0.263381
69 -0.065039 -0.008278 -0.178830
70 0.069260 -0.003013 -0.181359
71 0.092656 0.037502 -0.262463
72 0.026582 0.019023 -0.211858
73 -0.010503 0.007226 0.043275
74 -0.011086 0.009689 0.024011
75 0.003340 0.008122 0.068335
76 0.002862 0.006782 0.068966
77 0.011559 0.010132 0.022096
78 0.012693 0.003499 0.038967
79 0.008992 -0.000267 0.091235
80 0.016249 -0.002489 0.059804
81 0.006661 0.005304 0.046478
82 -0.006333 0.005711 0.047961
83 -0.013630 -0.003755 0.063739
84 -0.007497 -0.002919 0.096767
85 0.005529 0.042054 0.059613
86 -0.003425 0.042945 0.060871
87 -0.016070 0.036701 0.046821
88 -0.012573 0.044962 0.049782
89 0.008506 0.043073 0.049816
90 0.012916 0.031536 0.047348
91 -0.013500 -0.016258 -0.133634
92 -0.006039 -0.021555 -0.131291
93 0.006367 -0.015402 -0.128559
94 0.015554 -0.024839 -0.141628
95 0.006200 -0.023853 -0.148735
96 -0.010065 -0.024025 -0.146058
97 0.003348 0.023119 0.172891
98 0.003335 0.019851 0.170612
99 -0.001035 0.021932 0.167759
100 0.000888 0.021178 0.166319
101 -0.001785 0.020099 0.172110
102 -0.002562 0.022572 0.172815
103 0.000337 -0.019619 0.025238
104 -0.000904 -0.019413 0.028462
105 -0.002299 -0.018642 0.029884
106 0.000655 -0.017955 0.028886
107 0.002349 -0.018612 0.028242
108 0.001502 -0.018130 0.025848
109 0.000122 -0.167602 -0.175982
110 -0.000362 -0.165917 -0.176176
111 -0.002236 -0.168789 -0.173406
112 -0.002047 -0.165556 -0.174083
113 0.001027 -0.166251 -0.175364
114 0.001497 -0.168096 -0.173383
115 -0.001307 0.068246 -0.204317
116 0.000087 0.067985 -0.203719
117 0.001929 0.068713 -0.204861
118 0.000534 0.066666 -0.207946
119 -0.000923 0.066161 -0.208098
120 -0.002496 0.068292 -0.204957
121 -0.000189 0.066532 -0.341254
122 -0.000041 0.066663 -0.338997
123 -0.000538 0.067132 -0.336409
124 -0.000423 0.067663 -0.336048
125 0.000644 0.066042 -0.349552
126 0.000707 0.064995 -0.351089
127 -0.000006 -0.029769 -0.204591
128 0.000013 -0.030115 -0.207115
129 -0.000045 -0.030774 -0.209614
130 -0.000115 -0.030684 -0.209307
131 0.000068 -0.028765 -0.196278
132 0.000034 -0.028670 -0.195598
133 0.013471 0.035601 -0.019787
134 -0.107516 -0.080383 0.017851
----------------------------------------
Tot 0.191817 -0.061142 -0.120576
----------------------------------------
Max 0.964311
Res 0.123715 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.107516 constrained
Stress-tensor-Voigt (kbar): -17.88 -18.18 -7.66 -0.00 -0.66 0.02
(Free)E + p*V (eV/cell) -118042.0343
Target enthalpy (eV/cell) -118090.2610
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.736 1.745 1.730 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.006 0.007
3 6.781 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.018 1.724 1.746 1.755 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.802 1.704 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.744 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.817 1.860 -0.045 1.770 1.734 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
36 6.792 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.174 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.218
20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.208 0.232 0.217
23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.208 0.232 0.217
24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
42 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.215 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.208 0.244 0.209 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.068 0.500 0.035 0.206 0.245 0.207 0.114 0.072 0.114
0.145 0.111 0.067 0.109 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 369 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.46380239 0.42295302 0.38191959 1 1 O
0.50432558 0.92297949 0.38176691 1 2 O
0.99226252 0.17223845 0.38108988 1 3 O
0.97573362 0.67222289 0.38082397 1 4 O
0.64812607 0.14970686 0.38058041 1 5 O
0.64922986 0.66349792 0.38225096 1 6 O
0.81377327 0.41228031 0.38052506 1 7 O
0.79994947 0.93082966 0.38140423 1 8 O
0.16825429 0.43103905 0.38149182 1 9 O
0.15502542 0.91210597 0.38073123 1 10 O
0.31842360 0.16449893 0.38262888 1 11 O
0.31938710 0.64980393 0.38112869 1 12 O
0.64935954 0.32890770 0.37149771 2 13 Zn
0.66198363 0.80940044 0.36273392 2 14 Zn
0.98435462 0.33755193 0.37004542 2 15 Zn
0.98445684 0.83749992 0.37004207 2 16 Zn
0.30688249 0.30984080 0.36277438 2 17 Zn
0.31946634 0.82881144 0.37161885 2 18 Zn
0.45386358 0.08749100 0.36108720 2 19 Zn
0.51098258 0.58782308 0.36117026 2 20 Zn
0.15147551 0.07863263 0.37074643 2 21 Zn
0.12076019 0.59817991 0.36149495 2 22 Zn
0.84787623 0.09837951 0.36144835 2 23 Zn
0.81683024 0.57862277 0.37011674 2 24 Zn
0.64605983 0.32985948 0.32742853 1 25 O
0.65216209 0.82969095 0.32235261 1 26 O
0.98775135 0.33474194 0.32596446 1 27 O
0.98112991 0.83460544 0.32595625 1 28 O
0.31655599 0.32960851 0.32240109 1 29 O
0.32251032 0.83001875 0.32758473 1 30 O
0.48299163 0.08267299 0.32116384 1 31 O
0.48504775 0.58261568 0.32110698 1 32 O
0.15112616 0.08089113 0.32507497 1 33 O
0.14958189 0.58640633 0.32136317 1 34 O
0.81897344 0.08652151 0.32134964 1 35 O
0.81716798 0.58085120 0.32484860 1 36 O
0.81671593 0.41243961 0.31137391 2 37 Zn
0.81966742 0.91577599 0.30902501 2 38 Zn
0.14921345 0.41564141 0.30899632 2 39 Zn
0.15200645 0.91251702 0.31139246 2 40 Zn
0.48619309 0.41181801 0.30918571 2 41 Zn
0.48248788 0.91190181 0.30920862 2 42 Zn
0.65060870 0.17129949 0.30803383 2 43 Zn
0.65964535 0.66196228 0.30728559 2 44 Zn
0.30861298 0.16191727 0.30729262 2 45 Zn
0.31771335 0.67157686 0.30811058 2 46 Zn
0.99343200 0.17113939 0.30890407 2 47 Zn
0.97494738 0.67107196 0.30889665 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31785189 0.50278161 0.39239406 4 133 Al
0.65042021 0.00340838 0.39196564 4 134 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 -4.5762 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2613 -118090.2573 -118090.2573 0.0231 -4.2278
Dipole moment in unit cell = 0.0000 -0.0000 -4.6317 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 2 -118090.2610 -118090.2609 -118090.2609 0.0007 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.6290 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 3 -118090.2610 -118090.2609 -118090.2609 0.0007 -4.2254
Dipole moment in unit cell = 0.0000 -0.0000 -4.5884 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2613 -118090.2613 -118090.2613 0.0002 -4.2296
Dipole moment in unit cell = 0.0000 -0.0000 -4.5883 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2612
siesta: Atomic forces (eV/Ang):
1 0.005975 -0.008830 -0.023634
2 0.017882 0.009640 -0.018076
3 -0.023179 0.003519 -0.006177
4 -0.014503 -0.009001 0.012934
5 -0.014104 0.070924 -0.033326
6 0.043001 0.000561 0.026751
7 0.001087 0.016572 0.011140
8 0.040438 0.002115 -0.023184
9 -0.006724 -0.018874 -0.007117
10 -0.025621 -0.005064 0.004347
11 0.007100 0.003095 -0.003710
12 0.013546 -0.014790 -0.017852
13 -0.012046 -0.025845 -0.005436
14 -0.027188 0.024977 -0.013479
15 0.012994 -0.025549 -0.006062
16 -0.006312 0.026844 -0.014453
17 0.003052 -0.032193 -0.000523
18 0.004624 -0.008229 -0.017086
19 0.040914 -0.002002 0.030440
20 0.039653 -0.013021 -0.017686
21 -0.025512 -0.007770 0.027449
22 0.011467 0.004401 -0.013369
23 0.037885 0.002201 -0.003255
24 0.006872 -0.003389 0.002899
25 0.009225 0.001128 0.003031
26 0.013820 0.002468 -0.004515
27 -0.007005 -0.012705 0.002189
28 -0.005806 -0.008038 -0.000682
29 -0.007240 0.005297 0.001442
30 0.001237 -0.006654 -0.013135
31 0.027279 -0.011273 -0.020573
32 0.003341 -0.001945 0.001834
33 0.028245 0.003045 -0.013444
34 0.003769 0.016779 0.020330
35 -0.011780 0.011984 0.006828
36 -0.000359 -0.004241 -0.015948
37 0.015231 -0.003195 -0.012776
38 0.003648 0.050436 -0.009579
39 -0.007862 0.045778 -0.005398
40 -0.015307 0.019688 -0.005168
41 -0.006172 0.009846 -0.012747
42 0.000094 -0.006730 -0.009902
43 0.027498 0.015983 0.023463
44 -0.018306 0.000166 -0.003685
45 -0.004810 -0.001971 0.006616
46 0.006149 -0.010660 -0.002571
47 0.027414 -0.018738 0.000250
48 0.039189 0.003535 -0.023837
49 -0.083102 -0.076286 0.954971
50 -0.034238 -0.030497 0.285363
51 0.032967 -0.031767 0.283556
52 0.084923 -0.072088 0.964674
53 0.035392 -0.067664 0.415231
54 -0.032613 -0.066087 0.427522
55 -0.048442 0.092149 0.487483
56 0.012271 0.035955 0.214082
57 0.086708 0.092031 0.580537
58 -0.095494 0.084982 0.592520
59 -0.015128 0.036614 0.201008
60 0.041999 0.097156 0.479992
61 0.055486 0.024080 0.006393
62 0.077405 -0.083779 -0.088910
63 0.015704 0.003298 -0.061062
64 -0.015479 0.005707 -0.056308
65 -0.070090 -0.084672 -0.091633
66 -0.049705 0.028070 0.011518
67 -0.024605 0.011854 -0.212866
68 -0.092715 0.031808 -0.263384
69 -0.065135 -0.008107 -0.179007
70 0.069768 -0.003180 -0.181374
71 0.092938 0.038050 -0.263031
72 0.026433 0.018841 -0.212145
73 -0.010582 0.007261 0.043424
74 -0.011262 0.009661 0.023931
75 0.003488 0.008194 0.068384
76 0.002889 0.006747 0.069050
77 0.011576 0.010237 0.021918
78 0.012718 0.003417 0.038875
79 0.009120 -0.000257 0.091258
80 0.016389 -0.002520 0.059754
81 0.006593 0.005269 0.046476
82 -0.006412 0.005756 0.047841
83 -0.013672 -0.003833 0.063929
84 -0.007525 -0.002947 0.096818
85 0.005619 0.042063 0.059646
86 -0.003430 0.042949 0.060986
87 -0.016139 0.036698 0.046891
88 -0.012596 0.044980 0.049828
89 0.008479 0.043066 0.049741
90 0.012960 0.031518 0.047356
91 -0.013525 -0.016237 -0.133638
92 -0.006041 -0.021569 -0.131240
93 0.006424 -0.015344 -0.128584
94 0.015593 -0.024894 -0.141664
95 0.006158 -0.023818 -0.148803
96 -0.010112 -0.024058 -0.146076
97 0.003371 0.023135 0.172840
98 0.003342 0.019853 0.170522
99 -0.001057 0.021946 0.167694
100 0.000886 0.021190 0.166230
101 -0.001767 0.020108 0.172086
102 -0.002596 0.022588 0.172750
103 0.000325 -0.019649 0.025159
104 -0.000906 -0.019398 0.028396
105 -0.002287 -0.018663 0.029805
106 0.000659 -0.017956 0.028824
107 0.002341 -0.018625 0.028165
108 0.001499 -0.018134 0.025749
109 0.000111 -0.167601 -0.175968
110 -0.000369 -0.165907 -0.176138
111 -0.002235 -0.168794 -0.173371
112 -0.002046 -0.165548 -0.174039
113 0.001032 -0.166248 -0.175352
114 0.001502 -0.168088 -0.173339
115 -0.001306 0.068253 -0.204287
116 0.000093 0.067977 -0.203679
117 0.001929 0.068719 -0.204840
118 0.000532 0.066657 -0.207916
119 -0.000927 0.066161 -0.208071
120 -0.002500 0.068286 -0.204916
121 -0.000183 0.066543 -0.341137
122 -0.000029 0.066682 -0.338880
123 -0.000560 0.067144 -0.336298
124 -0.000426 0.067682 -0.335942
125 0.000644 0.066062 -0.349440
126 0.000707 0.065006 -0.350975
127 -0.000007 -0.029785 -0.204715
128 0.000013 -0.030132 -0.207238
129 -0.000045 -0.030791 -0.209739
130 -0.000115 -0.030702 -0.209431
131 0.000068 -0.028782 -0.196402
132 0.000034 -0.028687 -0.195722
133 0.011241 0.027491 -0.019394
134 -0.093030 -0.065221 0.009670
----------------------------------------
Tot 0.182689 -0.068149 -0.124551
----------------------------------------
Max 0.964674
Res 0.123495 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.093030 constrained
Stress-tensor-Voigt (kbar): -17.88 -18.18 -7.66 -0.00 -0.66 0.02
(Free)E + p*V (eV/cell) -118042.0438
Target enthalpy (eV/cell) -118090.2612
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.736 1.745 1.730 -0.095 -0.084 -0.098
0.006 0.004 0.003 0.006 0.008
3 6.781 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.018 1.723 1.746 1.755 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.802 1.704 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.694 1.926 1.638 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.740 1.746 1.744 -0.096 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.744 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.797 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.780 1.734 1.771 -0.108 -0.100 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.761 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.760 1.742 1.744 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.783 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.817 1.860 -0.045 1.770 1.734 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.818 1.860 -0.045 1.771 1.735 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
36 6.791 1.860 -0.040 1.739 1.756 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.392 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.168 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
15 11.191 0.367 0.220 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.234 0.220
17 11.167 0.303 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.225 0.234 0.208
18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.218
20 11.174 0.306 0.301 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.353 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.235
22 11.167 0.323 0.285 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.208 0.232 0.217
23 11.167 0.323 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.206 0.351 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.226 0.232
38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
42 11.190 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.215 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
61 11.161 0.322 0.239 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 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 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.504 0.035 0.208 0.244 0.209 0.114 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.069 0.500 0.035 0.206 0.245 0.207 0.114 0.072 0.114
0.145 0.111 0.067 0.109 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0040
* Maximum dynamic memory allocated = 370 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.46394385 0.42285619 0.38187803 1 1 O
0.50416572 0.92307488 0.38174579 1 2 O
0.99187254 0.17236625 0.38108573 1 3 O
0.97573738 0.67223982 0.38080659 1 4 O
0.64774195 0.14998013 0.38047867 1 5 O
0.64940966 0.66355408 0.38228247 1 6 O
0.81369653 0.41234069 0.38054807 1 7 O
0.79984634 0.93095312 0.38139758 1 8 O
0.16829383 0.43099718 0.38147513 1 9 O
0.15469395 0.91211861 0.38072701 1 10 O
0.31824118 0.16469451 0.38266462 1 11 O
0.31951949 0.64975997 0.38104319 1 12 O
0.64929511 0.32885676 0.37151607 2 13 Zn
0.66211850 0.80939003 0.36268447 2 14 Zn
0.98435819 0.33759389 0.37002478 2 15 Zn
0.98437052 0.83755372 0.37001675 2 16 Zn
0.30698354 0.30976088 0.36274795 2 17 Zn
0.31933957 0.82886629 0.37156907 2 18 Zn
0.45372833 0.08754818 0.36108917 2 19 Zn
0.51167117 0.58770765 0.36113459 2 20 Zn
0.15126870 0.07867685 0.37080655 2 21 Zn
0.12070008 0.59799555 0.36150326 2 22 Zn
0.84789546 0.09836839 0.36143416 2 23 Zn
0.81692326 0.57861816 0.37011907 2 24 Zn
0.64617552 0.32992536 0.32741273 1 25 O
0.65221262 0.82984445 0.32232161 1 26 O
0.98789786 0.33455418 0.32595203 1 27 O
0.98094323 0.83451579 0.32594684 1 28 O
0.31631784 0.32974869 0.32239194 1 29 O
0.32252177 0.83008365 0.32755117 1 30 O
0.48274410 0.08281785 0.32113136 1 31 O
0.48546295 0.58273217 0.32108828 1 32 O
0.15110055 0.08069744 0.32509150 1 33 O
0.14990046 0.58649995 0.32139386 1 34 O
0.81874657 0.08672196 0.32135715 1 35 O
0.81759928 0.58077024 0.32479808 1 36 O
0.81690077 0.41235636 0.31134950 2 37 Zn
0.81974412 0.91649071 0.30903343 2 38 Zn
0.14908936 0.41632854 0.30898236 2 39 Zn
0.15191739 0.91252058 0.31136763 2 40 Zn
0.48606369 0.41185815 0.30919525 2 41 Zn
0.48243691 0.91194866 0.30920532 2 42 Zn
0.65047602 0.17138915 0.30812672 2 43 Zn
0.65993398 0.66201059 0.30727277 2 44 Zn
0.30846549 0.16202087 0.30729041 2 45 Zn
0.31793091 0.67158301 0.30812137 2 46 Zn
0.99351379 0.17090719 0.30891677 2 47 Zn
0.97528221 0.67108791 0.30885802 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31801568 0.50287408 0.39233601 4 133 Al
0.64980805 0.00333657 0.39188840 4 134 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 -4.6197 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2635 -118090.2834 -118090.2834 0.0141 -4.2329
Dipole moment in unit cell = 0.0000 -0.0000 -4.4874 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 2 -118090.2649 -118090.2637 -118090.2637 0.0031 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.5285 D
Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 3 -118090.2639 -118090.2693 -118090.2693 0.0041 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.6001 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 4 -118090.2633 -118090.2644 -118090.2644 0.0009 -4.2295
Dipole moment in unit cell = 0.0000 -0.0000 -4.5969 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 5 -118090.2633 -118090.2642 -118090.2642 0.0008 -4.2291
Dipole moment in unit cell = 0.0000 -0.0000 -4.5834 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 6 -118090.2635 -118090.2635 -118090.2635 0.0003 -4.2277
Dipole moment in unit cell = 0.0000 -0.0000 -4.5876 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2635
siesta: Atomic forces (eV/Ang):
1 -0.010171 0.011750 -0.018521
2 -0.046147 -0.038186 -0.038679
3 0.013316 -0.011603 0.005580
4 -0.007815 -0.000708 0.013852
5 -0.014364 -0.038031 0.003442
6 0.042702 0.026106 0.018860
7 0.008986 0.006044 0.002661
8 -0.002053 0.016797 -0.019244
9 0.011323 -0.006928 -0.002201
10 0.019793 -0.007563 0.006969
11 0.017793 -0.034625 -0.014083
12 0.017754 0.005535 -0.027962
13 0.001659 0.004940 -0.013385
14 -0.028693 0.005453 -0.014089
15 0.002018 -0.012228 -0.004144
16 -0.015618 -0.000782 -0.011894
17 -0.014459 -0.002694 -0.015249
18 -0.013856 -0.012705 -0.004509
19 0.017350 0.016515 0.014289
20 0.064956 -0.007215 -0.007047
21 -0.004699 0.006131 0.058636
22 0.012007 0.034311 -0.006334
23 0.009589 -0.005904 0.012663
24 -0.000337 -0.010175 -0.005498
25 0.000702 0.017316 0.008686
26 0.023667 0.001475 -0.002586
27 0.001266 0.000065 -0.000578
28 -0.002718 0.012267 -0.007013
29 -0.002181 0.006365 -0.007662
30 -0.006879 -0.010916 -0.002136
31 0.035962 -0.022901 0.006821
32 -0.024890 -0.008396 0.003294
33 0.032653 0.015614 -0.007369
34 -0.008793 0.041476 0.015117
35 0.011026 0.020841 0.012571
36 -0.024253 0.004492 -0.007752
37 -0.002295 0.003571 -0.007612
38 -0.005428 0.055644 -0.027190
39 -0.008303 0.049627 -0.002438
40 -0.013675 0.010479 0.006030
41 0.008791 0.001983 -0.018604
42 0.009074 -0.008549 -0.015763
43 0.030260 0.023742 -0.008334
44 -0.012914 -0.000946 0.001457
45 -0.008618 -0.019008 0.002618
46 -0.002545 -0.012232 -0.002219
47 0.024441 0.033729 -0.007750
48 0.002030 0.003080 0.008855
49 -0.079567 -0.075041 0.948792
50 -0.030717 -0.027970 0.287296
51 0.031443 -0.025841 0.278479
52 0.083078 -0.072965 0.962852
53 0.032529 -0.065522 0.417829
54 -0.034385 -0.067463 0.425282
55 -0.047931 0.091245 0.509077
56 0.013330 0.036630 0.207763
57 0.088160 0.088035 0.585495
58 -0.089327 0.083896 0.584127
59 -0.019158 0.036765 0.199742
60 0.040618 0.095986 0.485627
61 0.048873 0.029019 0.005212
62 0.074622 -0.085565 -0.089188
63 0.021132 0.006816 -0.056968
64 -0.013327 0.004308 -0.056028
65 -0.069340 -0.081748 -0.093857
66 -0.047505 0.028464 0.004161
67 -0.022615 0.010655 -0.211835
68 -0.089901 0.032255 -0.264170
69 -0.066320 -0.010153 -0.178007
70 0.066537 -0.001370 -0.182773
71 0.092221 0.031916 -0.258979
72 0.026509 0.019378 -0.209834
73 -0.009567 0.006814 0.041528
74 -0.010413 0.010104 0.024585
75 0.002449 0.007533 0.066701
76 0.002586 0.007181 0.069065
77 0.011465 0.009565 0.022266
78 0.012601 0.003937 0.039748
79 0.008319 0.000131 0.091396
80 0.015647 -0.002871 0.060572
81 0.007255 0.005481 0.046891
82 -0.006008 0.005155 0.049160
83 -0.013537 -0.002649 0.062307
84 -0.007318 -0.003267 0.096769
85 0.004841 0.041660 0.059736
86 -0.003562 0.042806 0.060135
87 -0.015417 0.036406 0.047071
88 -0.012254 0.044854 0.049419
89 0.008534 0.042977 0.051388
90 0.012733 0.031671 0.047375
91 -0.013398 -0.016649 -0.133905
92 -0.005915 -0.021135 -0.131694
93 0.005739 -0.015946 -0.128410
94 0.015111 -0.023907 -0.141525
95 0.006733 -0.024253 -0.148494
96 -0.009748 -0.023172 -0.145849
97 0.003197 0.023159 0.172723
98 0.003253 0.019876 0.170765
99 -0.000882 0.021975 0.167619
100 0.000940 0.021210 0.166562
101 -0.001803 0.020092 0.171668
102 -0.002542 0.022545 0.172876
103 0.000474 -0.019452 0.025218
104 -0.000800 -0.019610 0.028387
105 -0.002419 -0.018508 0.029760
106 0.000567 -0.018144 0.028823
107 0.002323 -0.018465 0.028333
108 0.001475 -0.018253 0.026017
109 0.000232 -0.167504 -0.175762
110 -0.000319 -0.166027 -0.176166
111 -0.002236 -0.168637 -0.173319
112 -0.002016 -0.165608 -0.174141
113 0.000911 -0.166160 -0.175132
114 0.001423 -0.168181 -0.173421
115 -0.001369 0.068139 -0.204304
116 0.000001 0.068071 -0.203763
117 0.001903 0.068554 -0.204694
118 0.000531 0.066748 -0.207886
119 -0.000840 0.066065 -0.208070
120 -0.002399 0.068356 -0.204970
121 -0.000223 0.066533 -0.341414
122 -0.000036 0.066614 -0.339100
123 -0.000503 0.067139 -0.336555
124 -0.000400 0.067607 -0.336147
125 0.000638 0.066034 -0.349693
126 0.000692 0.064966 -0.351163
127 -0.000011 -0.029742 -0.204444
128 0.000014 -0.030103 -0.206961
129 -0.000042 -0.030746 -0.209468
130 -0.000115 -0.030673 -0.209153
131 0.000069 -0.028733 -0.196131
132 0.000033 -0.028651 -0.195442
133 0.009806 -0.004566 -0.026715
134 0.034366 0.032373 0.016851
----------------------------------------
Tot 0.197140 0.075503 -0.047518
----------------------------------------
Max 0.962852
Res 0.123342 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.064956 constrained
Stress-tensor-Voigt (kbar): -17.88 -18.22 -7.68 -0.05 -0.69 -0.04
(Free)E + p*V (eV/cell) -118041.9733
Target enthalpy (eV/cell) -118090.2635
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.720 1.747 1.755 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.800 1.704 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.792 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.767 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.756 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.716 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.779 1.734 1.772 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.818 1.860 -0.045 1.770 1.735 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.819 1.860 -0.045 1.771 1.736 1.776 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.042 1.774 1.755 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.168 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.175 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.218
20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.354 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.167 0.322 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.167 0.322 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.217
24 11.207 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.184 0.358 0.222 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.374 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
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 0.229 0.227 0.231
62 11.176 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 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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 0.232
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.070 0.501 0.035 0.206 0.245 0.207 0.114 0.072 0.114
0.145 0.111 0.067 0.109 0.145
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 371 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.46417020 0.42270126 0.38181153 1 1 O
0.50390995 0.92322752 0.38171200 1 2 O
0.99124858 0.17257072 0.38107909 1 3 O
0.97574338 0.67226691 0.38077879 1 4 O
0.64712738 0.15041735 0.38031587 1 5 O
0.64969732 0.66364395 0.38233288 1 6 O
0.81357375 0.41243730 0.38058489 1 7 O
0.79968133 0.93115067 0.38138692 1 8 O
0.16835709 0.43093020 0.38144843 1 9 O
0.15416360 0.91213885 0.38072027 1 10 O
0.31794932 0.16500743 0.38272180 1 11 O
0.31973132 0.64968962 0.38090639 1 12 O
0.64919201 0.32877526 0.37154545 2 13 Zn
0.66233430 0.80937337 0.36260533 2 14 Zn
0.98436391 0.33766103 0.36999176 2 15 Zn
0.98423240 0.83763982 0.36997622 2 16 Zn
0.30714523 0.30963301 0.36270568 2 17 Zn
0.31913673 0.82895404 0.37148942 2 18 Zn
0.45351192 0.08763965 0.36109232 2 19 Zn
0.51277292 0.58752296 0.36107753 2 20 Zn
0.15093782 0.07874759 0.37090274 2 21 Zn
0.12060391 0.59770058 0.36151655 2 22 Zn
0.84792622 0.09835061 0.36141147 2 23 Zn
0.81707209 0.57861078 0.37012280 2 24 Zn
0.64636063 0.33003076 0.32738746 1 25 O
0.65229346 0.83009005 0.32227199 1 26 O
0.98813227 0.33425376 0.32593214 1 27 O
0.98064454 0.83437236 0.32593179 1 28 O
0.31593680 0.32997299 0.32237729 1 29 O
0.32254008 0.83018748 0.32749748 1 30 O
0.48234804 0.08304964 0.32107939 1 31 O
0.48612729 0.58291854 0.32105836 1 32 O
0.15105957 0.08038754 0.32511794 1 33 O
0.15041016 0.58664974 0.32144297 1 34 O
0.81838356 0.08704268 0.32136916 1 35 O
0.81828937 0.58064071 0.32471725 1 36 O
0.81719651 0.41222315 0.31131044 2 37 Zn
0.81986685 0.91763426 0.30904691 2 38 Zn
0.14889082 0.41742796 0.30896003 2 39 Zn
0.15177489 0.91252628 0.31132789 2 40 Zn
0.48585666 0.41192238 0.30921052 2 41 Zn
0.48235536 0.91202363 0.30920005 2 42 Zn
0.65026373 0.17153262 0.30827535 2 43 Zn
0.66039580 0.66208788 0.30725227 2 44 Zn
0.30822950 0.16218662 0.30728688 2 45 Zn
0.31827900 0.67159285 0.30813862 2 46 Zn
0.99364465 0.17053566 0.30893708 2 47 Zn
0.97581792 0.67111344 0.30879622 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31827775 0.50302204 0.39224313 4 133 Al
0.64882861 0.00322168 0.39176483 4 134 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 -4.6276 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 -118090.2615 -118090.2939 -118090.2939 0.0188 -4.2316
Dipole moment in unit cell = 0.0000 -0.0000 -4.4550 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 2 -118090.2637 -118090.2608 -118090.2608 0.0049 -4.2307
Dipole moment in unit cell = 0.0000 -0.0000 -4.4954 D
Electric field for dipole correction = 0.000000 0.000000 0.001243 Ry/Bohr/e
siesta: 3 -118090.2624 -118090.2680 -118090.2680 0.0039 -4.2317
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: 4 -118090.2610 -118090.2616 -118090.2616 0.0009 -4.2274
Dipole moment in unit cell = 0.0000 -0.0000 -4.6015 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 5 -118090.2609 -118090.2614 -118090.2614 0.0009 -4.2271
Dipole moment in unit cell = 0.0000 -0.0000 -4.5781 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 6 -118090.2610 -118090.2608 -118090.2608 0.0004 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.5869 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2607
siesta: Atomic forces (eV/Ang):
1 -0.036832 0.038572 -0.012282
2 -0.149837 -0.117588 -0.072506
3 0.069992 -0.038294 0.025005
4 0.002480 0.011661 0.016192
5 -0.019194 -0.196779 0.066516
6 0.044846 0.066106 0.007584
7 0.020907 -0.010649 -0.011054
8 -0.066460 0.041231 -0.014159
9 0.039190 0.012079 0.005413
10 0.093259 -0.011072 0.012982
11 0.035279 -0.093203 -0.030423
12 0.024036 0.038194 -0.041709
13 0.026350 0.049558 -0.028848
14 -0.042740 -0.015252 -0.026304
15 -0.021120 0.009122 0.001210
16 -0.032290 -0.043213 -0.014084
17 -0.040732 0.044740 -0.028260
18 -0.030697 -0.022582 0.012829
19 -0.022444 0.049227 -0.012496
20 0.066904 0.005134 0.012620
21 0.026274 0.019092 0.108098
22 0.015009 0.083244 0.005498
23 -0.035731 -0.017536 0.046939
24 -0.008372 -0.015533 -0.015716
25 -0.014215 0.043704 0.019031
26 0.040114 0.000723 -0.000656
27 0.013469 0.021682 -0.006332
28 0.002051 0.045033 -0.017912
29 0.005611 0.007850 -0.023230
30 -0.019218 -0.018651 0.014401
31 0.049724 -0.039840 0.048924
32 -0.069468 -0.018357 0.007873
33 0.039655 0.039131 0.002883
34 -0.030248 0.086018 0.007469
35 0.049531 0.034652 0.023236
36 -0.061528 0.014660 0.007013
37 -0.030035 0.015237 0.005127
38 -0.012685 0.062853 -0.032691
39 -0.007700 0.052354 0.012513
40 -0.011501 -0.011197 0.019461
41 0.031113 -0.012860 -0.026560
42 0.025677 -0.009399 -0.024210
43 0.021879 0.012744 -0.046542
44 -0.017568 -0.008163 0.003585
45 -0.003290 -0.033463 0.002152
46 -0.010220 -0.007335 0.000248
47 0.018824 0.107751 -0.023234
48 -0.049276 0.020610 0.024888
49 -0.073733 -0.073150 0.938880
50 -0.025187 -0.023710 0.291215
51 0.028540 -0.015874 0.270901
52 0.080241 -0.074513 0.959985
53 0.027699 -0.062215 0.422369
54 -0.037138 -0.069778 0.421987
55 -0.047643 0.089783 0.543837
56 0.015548 0.037831 0.197558
57 0.090583 0.081472 0.594178
58 -0.079283 0.081884 0.570571
59 -0.025796 0.037122 0.197856
60 0.038634 0.094249 0.495524
61 0.038609 0.036641 0.002719
62 0.070107 -0.088426 -0.089486
63 0.029668 0.012347 -0.050793
64 -0.009972 0.001975 -0.055695
65 -0.068171 -0.077085 -0.097679
66 -0.043902 0.028825 -0.007950
67 -0.019451 0.008697 -0.210110
68 -0.085530 0.033034 -0.265572
69 -0.068236 -0.013445 -0.176320
70 0.061424 0.001576 -0.185025
71 0.091167 0.022285 -0.252729
72 0.026712 0.020229 -0.205960
73 -0.008071 0.006108 0.038415
74 -0.009315 0.010955 0.025826
75 0.000790 0.006559 0.064148
76 0.002216 0.007973 0.069247
77 0.011448 0.008616 0.022854
78 0.012390 0.004710 0.041000
79 0.007093 0.000652 0.091767
80 0.014641 -0.003431 0.062092
81 0.008212 0.005759 0.047699
82 -0.005534 0.004086 0.051347
83 -0.013417 -0.000784 0.059935
84 -0.006951 -0.003876 0.096878
85 0.003594 0.040964 0.059848
86 -0.003760 0.042552 0.058721
87 -0.014266 0.035932 0.047261
88 -0.011726 0.044642 0.048728
89 0.008625 0.042820 0.053999
90 0.012390 0.031906 0.047238
91 -0.013206 -0.017302 -0.134400
92 -0.005722 -0.020457 -0.132486
93 0.004655 -0.016900 -0.128242
94 0.014337 -0.022261 -0.141379
95 0.007658 -0.024937 -0.148096
96 -0.009175 -0.021723 -0.145600
97 0.002933 0.023219 0.172575
98 0.003121 0.019926 0.171137
99 -0.000611 0.022045 0.167459
100 0.001029 0.021243 0.167064
101 -0.001808 0.020084 0.171020
102 -0.002468 0.022501 0.173085
103 0.000673 -0.019151 0.025246
104 -0.000633 -0.019931 0.028353
105 -0.002591 -0.018252 0.029666
106 0.000407 -0.018461 0.028806
107 0.002270 -0.018193 0.028582
108 0.001440 -0.018473 0.026401
109 0.000438 -0.167363 -0.175475
110 -0.000239 -0.166241 -0.176249
111 -0.002227 -0.168393 -0.173268
112 -0.001964 -0.165722 -0.174311
113 0.000709 -0.166016 -0.174821
114 0.001292 -0.168357 -0.173577
115 -0.001465 0.067967 -0.204353
116 -0.000152 0.068237 -0.203908
117 0.001858 0.068305 -0.204480
118 0.000521 0.066913 -0.207857
119 -0.000696 0.065926 -0.208086
120 -0.002235 0.068483 -0.205063
121 -0.000293 0.066538 -0.341742
122 -0.000054 0.066523 -0.339324
123 -0.000450 0.067152 -0.336871
124 -0.000370 0.067507 -0.336361
125 0.000630 0.066032 -0.349974
126 0.000679 0.064890 -0.351333
127 -0.000019 -0.029689 -0.204135
128 0.000014 -0.030077 -0.206637
129 -0.000035 -0.030688 -0.209158
130 -0.000112 -0.030647 -0.208830
131 0.000070 -0.028671 -0.195822
132 0.000031 -0.028612 -0.195116
133 0.008781 -0.054161 -0.039783
134 0.243045 0.187231 0.028951
----------------------------------------
Tot 0.192085 0.317941 0.099354
----------------------------------------
Max 0.959985
Res 0.126343 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.243045 constrained
Stress-tensor-Voigt (kbar): -17.85 -18.30 -7.70 -0.12 -0.72 -0.13
(Free)E + p*V (eV/cell) -118041.9061
Target enthalpy (eV/cell) -118090.2607
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.743 1.731 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.759 1.812 -0.019 1.737 1.744 1.736 -0.096 -0.084 -0.100
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.858 -0.035 1.667 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.759 1.807 -0.018 1.716 1.748 1.755 -0.098 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.767 1.881 -0.042 1.672 1.798 1.705 -0.073 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.766 1.817 -0.022 1.739 1.747 1.740 -0.096 -0.085 -0.103
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.745 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.767 1.882 -0.042 1.672 1.794 1.708 -0.073 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.762 1.718 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.818 1.858 -0.044 1.778 1.733 1.772 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.758 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.759 1.742 1.745 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.779 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.730 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.771 1.737 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
35 6.822 1.860 -0.045 1.772 1.738 1.777 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
36 6.791 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
14 11.169 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.221 1.974 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.167 0.301 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.174 0.392 0.194 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.175 0.305 0.304 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.356 0.235 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.217
24 11.208 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.187 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.385 0.215 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
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 0.229 0.227 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.072 0.505 0.035 0.207 0.244 0.208 0.113 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.072 0.501 0.035 0.206 0.245 0.205 0.115 0.072 0.114
0.144 0.110 0.067 0.110 0.145
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 372 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.46398133 0.42283054 0.38186702 1 1 O
0.50412337 0.92310015 0.38174020 1 2 O
0.99176924 0.17240010 0.38108463 1 3 O
0.97573837 0.67224431 0.38080199 1 4 O
0.64764020 0.15005251 0.38045171 1 5 O
0.64945728 0.66356896 0.38229081 1 6 O
0.81367620 0.41235669 0.38055417 1 7 O
0.79981902 0.93098583 0.38139581 1 8 O
0.16830430 0.43098609 0.38147071 1 9 O
0.15460615 0.91212196 0.38072590 1 10 O
0.31819286 0.16474632 0.38267408 1 11 O
0.31955457 0.64974832 0.38102054 1 12 O
0.64927804 0.32884327 0.37152093 2 13 Zn
0.66215423 0.80938727 0.36267136 2 14 Zn
0.98435914 0.33760501 0.37001932 2 15 Zn
0.98434765 0.83756798 0.37001004 2 16 Zn
0.30701031 0.30973971 0.36274096 2 17 Zn
0.31930599 0.82888081 0.37155588 2 18 Zn
0.45369250 0.08756332 0.36108969 2 19 Zn
0.51185358 0.58767707 0.36112515 2 20 Zn
0.15121392 0.07868856 0.37082248 2 21 Zn
0.12068416 0.59794672 0.36150546 2 22 Zn
0.84790055 0.09836545 0.36143041 2 23 Zn
0.81694790 0.57861694 0.37011969 2 24 Zn
0.64620617 0.32994281 0.32740855 1 25 O
0.65222600 0.82988511 0.32231339 1 26 O
0.98793667 0.33450444 0.32594874 1 27 O
0.98089378 0.83449205 0.32594435 1 28 O
0.31625475 0.32978583 0.32238951 1 29 O
0.32252480 0.83010084 0.32754228 1 30 O
0.48267852 0.08285623 0.32112276 1 31 O
0.48557294 0.58276302 0.32108333 1 32 O
0.15109376 0.08064613 0.32509588 1 33 O
0.14998484 0.58652475 0.32140199 1 34 O
0.81868647 0.08677506 0.32135913 1 35 O
0.81771353 0.58074880 0.32478470 1 36 O
0.81694973 0.41233430 0.31134303 2 37 Zn
0.81976444 0.91668004 0.30903567 2 38 Zn
0.14905649 0.41651057 0.30897867 2 39 Zn
0.15189380 0.91252152 0.31136105 2 40 Zn
0.48602941 0.41186879 0.30919778 2 41 Zn
0.48242341 0.91196107 0.30920445 2 42 Zn
0.65044087 0.17141290 0.30815133 2 43 Zn
0.66001044 0.66202338 0.30726938 2 44 Zn
0.30842642 0.16204831 0.30728982 2 45 Zn
0.31798854 0.67158464 0.30812423 2 46 Zn
0.99353546 0.17084568 0.30892013 2 47 Zn
0.97537090 0.67109214 0.30884779 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31805907 0.50289858 0.39232063 4 133 Al
0.64964590 0.00331755 0.39186794 4 134 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 -4.5407 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2643 -118090.2352 -118090.2352 0.0215 -4.2304
Dipole moment in unit cell = 0.0000 -0.0000 -4.7324 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 2 -118090.2640 -118090.2617 -118090.2617 0.0044 -4.2289
Dipole moment in unit cell = 0.0000 -0.0000 -4.6826 D
Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 3 -118090.2634 -118090.2558 -118090.2558 0.0050 -4.2266
Dipole moment in unit cell = 0.0000 -0.0000 -4.5721 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 4 -118090.2637 -118090.2621 -118090.2621 0.0009 -4.2308
Dipole moment in unit cell = 0.0000 -0.0000 -4.5713 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 5 -118090.2637 -118090.2623 -118090.2623 0.0008 -4.2306
Dipole moment in unit cell = 0.0000 -0.0000 -4.5925 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 6 -118090.2635 -118090.2631 -118090.2631 0.0004 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -4.5870 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2633
siesta: Atomic forces (eV/Ang):
1 -0.015199 0.016582 -0.017153
2 -0.064496 -0.051877 -0.043480
3 0.023591 -0.015803 0.009087
4 -0.004966 0.002130 0.014732
5 -0.014200 -0.065234 0.014991
6 0.043498 0.032971 0.017258
7 0.011429 0.001898 -0.000029
8 -0.013921 0.021307 -0.018238
9 0.016519 -0.003570 -0.000979
10 0.031664 -0.009428 0.008607
11 0.020830 -0.044474 -0.016786
12 0.018298 0.012043 -0.030375
13 0.005467 0.011851 -0.016377
14 -0.031186 0.003529 -0.013565
15 -0.001329 -0.008903 -0.003455
16 -0.019993 -0.007313 -0.012347
17 -0.018833 0.005269 -0.019959
18 -0.016696 -0.015025 -0.002548
19 0.010706 0.022770 0.009688
20 0.070468 -0.007164 -0.004034
21 -0.000906 0.007280 0.066256
22 0.014009 0.042175 -0.005460
23 0.001008 -0.008744 0.016470
24 -0.005106 -0.009056 -0.006551
25 -0.001766 0.021111 0.011670
26 0.026690 0.001144 -0.003218
27 0.003171 0.004458 -0.001573
28 -0.001402 0.018202 -0.008697
29 -0.001132 0.006565 -0.009895
30 -0.009181 -0.013187 0.000369
31 0.038743 -0.025339 0.014494
32 -0.033446 -0.009059 0.003724
33 0.033748 0.020402 -0.005219
34 -0.013315 0.050092 0.014034
35 0.018382 0.024228 0.014843
36 -0.030147 0.007054 -0.005199
37 -0.006229 0.004850 -0.006833
38 -0.015209 0.049232 -0.027258
39 -0.002944 0.048141 -0.000070
40 -0.013569 0.006430 0.009062
41 0.012396 -0.000027 -0.020844
42 0.010501 -0.007432 -0.017751
43 0.029081 0.019115 -0.013384
44 -0.010750 -0.001440 0.002561
45 -0.003188 -0.026738 0.002695
46 -0.006189 -0.009086 -0.003077
47 0.023693 0.046194 -0.009771
48 -0.005008 0.008742 0.013533
49 -0.078495 -0.074884 0.947745
50 -0.030152 -0.027349 0.288499
51 0.030536 -0.023896 0.277775
52 0.082944 -0.073431 0.962890
53 0.031753 -0.065140 0.418949
54 -0.034856 -0.068249 0.425527
55 -0.048048 0.091237 0.516956
56 0.014090 0.037059 0.206622
57 0.088708 0.087345 0.587892
58 -0.087851 0.083616 0.582466
59 -0.020496 0.036892 0.199961
60 0.040739 0.096050 0.488488
61 0.047333 0.030258 0.004378
62 0.073878 -0.086077 -0.089281
63 0.022526 0.007686 -0.056149
64 -0.012905 0.003756 -0.056197
65 -0.069267 -0.080947 -0.094776
66 -0.046853 0.028515 0.001707
67 -0.022036 0.010319 -0.211571
68 -0.089327 0.032418 -0.264625
69 -0.066668 -0.010742 -0.177894
70 0.065848 -0.000826 -0.183208
71 0.092067 0.030375 -0.258124
72 0.026506 0.019502 -0.209280
73 -0.009482 0.006731 0.040767
74 -0.010401 0.010372 0.024777
75 0.002142 0.007385 0.066214
76 0.002670 0.007353 0.069040
77 0.011678 0.009483 0.022185
78 0.012519 0.003981 0.039584
79 0.008118 0.000131 0.091433
80 0.015614 -0.002899 0.060846
81 0.007432 0.005413 0.047024
82 -0.006089 0.004817 0.049468
83 -0.013544 -0.002272 0.061966
84 -0.007203 -0.003443 0.096910
85 0.004626 0.041476 0.059909
86 -0.003585 0.042711 0.060031
87 -0.015206 0.036303 0.047181
88 -0.012163 0.044805 0.049469
89 0.008539 0.042943 0.051981
90 0.012673 0.031711 0.047351
91 -0.013371 -0.016770 -0.134029
92 -0.005880 -0.021034 -0.131896
93 0.005574 -0.016095 -0.128506
94 0.014967 -0.023565 -0.141588
95 0.006883 -0.024338 -0.148534
96 -0.009641 -0.022880 -0.145945
97 0.003140 0.023191 0.172532
98 0.003225 0.019927 0.170661
99 -0.000841 0.022058 0.167433
100 0.000948 0.021261 0.166493
101 -0.001790 0.020110 0.171376
102 -0.002516 0.022573 0.172724
103 0.000505 -0.019442 0.024992
104 -0.000773 -0.019720 0.028199
105 -0.002437 -0.018518 0.029531
106 0.000530 -0.018262 0.028605
107 0.002311 -0.018446 0.028202
108 0.001468 -0.018323 0.025896
109 0.000279 -0.167496 -0.175758
110 -0.000302 -0.166092 -0.176218
111 -0.002229 -0.168604 -0.173342
112 -0.002000 -0.165645 -0.174195
113 0.000864 -0.166141 -0.175126
114 0.001388 -0.168241 -0.173473
115 -0.001394 0.068137 -0.204318
116 -0.000033 0.068139 -0.203789
117 0.001890 0.068542 -0.204665
118 0.000523 0.066815 -0.207885
119 -0.000801 0.066074 -0.208085
120 -0.002358 0.068417 -0.204975
121 -0.000249 0.066623 -0.340992
122 -0.000049 0.066691 -0.338655
123 -0.000501 0.067226 -0.336126
124 -0.000400 0.067670 -0.335693
125 0.000621 0.066130 -0.349254
126 0.000687 0.065029 -0.350708
127 -0.000015 -0.029822 -0.205035
128 0.000013 -0.030192 -0.207542
129 -0.000038 -0.030823 -0.210056
130 -0.000112 -0.030763 -0.209738
131 0.000069 -0.028811 -0.196721
132 0.000031 -0.028736 -0.196023
133 0.009836 -0.013069 -0.029474
134 0.069686 0.060560 0.016597
----------------------------------------
Tot 0.199604 0.110693 -0.020270
----------------------------------------
Max 0.962890
Res 0.123680 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.070468 constrained
Stress-tensor-Voigt (kbar): -17.88 -18.24 -7.69 -0.06 -0.69 -0.05
(Free)E + p*V (eV/cell) -118041.9497
Target enthalpy (eV/cell) -118090.2633
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.812 -0.018 1.736 1.742 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.756 1.812 -0.019 1.737 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.667 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.035 1.667 1.870 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.719 1.747 1.755 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.768 1.880 -0.042 1.672 1.800 1.705 -0.074 -0.125 -0.083
0.005 0.007 0.007 0.008 0.006
7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.739 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.744 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.767 1.881 -0.042 1.672 1.796 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.784 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.779 1.734 1.772 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.760 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.759 1.742 1.745 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.780 1.733 1.772 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.763 1.714 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.737 1.754 1.742 -0.096 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.819 1.860 -0.045 1.771 1.736 1.777 -0.106 -0.099 -0.108
0.007 0.008 0.005 0.007 0.006
35 6.820 1.860 -0.045 1.771 1.737 1.777 -0.106 -0.100 -0.108
0.007 0.008 0.005 0.007 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.222
14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.167 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.009 0.006 0.008 0.214 0.230 0.223
19 11.175 0.306 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
20 11.174 0.306 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.355 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.167 0.322 0.286 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.167 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.217
24 11.207 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.006 0.242 0.235 0.235
37 11.233 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.184 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.189 0.373 0.214 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.215 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
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 0.229 0.227 0.231
62 11.176 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 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 11.176 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 0.232
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
72 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.207 0.244 0.209 0.113 0.072 0.113
0.144 0.110 0.068 0.107 0.143
134 2.070 0.501 0.035 0.206 0.245 0.206 0.114 0.072 0.114
0.145 0.110 0.067 0.109 0.145
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0051
* Maximum dynamic memory allocated = 372 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.46405796 0.42279948 0.38180165 1 1 O
0.50359530 0.92296437 0.38166904 1 2 O
0.99145903 0.17246957 0.38108989 1 3 O
0.97571574 0.67227329 0.38079856 1 4 O
0.64713230 0.15005385 0.38035387 1 5 O
0.64989422 0.66378636 0.38234502 1 6 O
0.81365185 0.41243335 0.38057996 1 7 O
0.79962801 0.93122417 0.38136843 1 8 O
0.16843798 0.43092239 0.38145091 1 9 O
0.15440525 0.91209202 0.38073056 1 10 O
0.31810070 0.16475764 0.38269588 1 11 O
0.31980208 0.64975535 0.38089142 1 12 O
0.64923527 0.32884158 0.37152367 2 13 Zn
0.66213704 0.80939210 0.36260104 2 14 Zn
0.98435597 0.33761043 0.36999238 2 15 Zn
0.98414268 0.83759414 0.36996813 2 16 Zn
0.30702194 0.30967467 0.36268951 2 17 Zn
0.31907344 0.82887204 0.37149722 2 18 Zn
0.45359855 0.08773409 0.36110247 2 19 Zn
0.51300741 0.58751396 0.36108071 2 20 Zn
0.15097690 0.07877227 0.37096227 2 21 Zn
0.12069242 0.59793722 0.36150883 2 22 Zn
0.84792758 0.09831204 0.36143246 2 23 Zn
0.81702471 0.57856936 0.37011515 2 24 Zn
0.64632648 0.33011558 0.32740355 1 25 O
0.65242699 0.83006277 0.32227508 1 26 O
0.98811825 0.33431456 0.32593307 1 27 O
0.98067666 0.83447663 0.32592430 1 28 O
0.31598132 0.32997391 0.32236844 1 29 O
0.32248802 0.83011195 0.32750502 1 30 O
0.48261010 0.08290021 0.32110212 1 31 O
0.48585820 0.58285136 0.32106640 1 32 O
0.15124744 0.08052424 0.32510873 1 33 O
0.15027044 0.58686433 0.32145176 1 34 O
0.81853117 0.08711348 0.32138376 1 35 O
0.81803469 0.58069094 0.32472232 1 36 O
0.81712353 0.41226356 0.31130817 2 37 Zn
0.81976832 0.91771275 0.30901537 2 38 Zn
0.14890129 0.41750721 0.30896293 2 39 Zn
0.15172048 0.91255563 0.31134306 2 40 Zn
0.48595118 0.41191372 0.30918574 2 41 Zn
0.48242296 0.91197887 0.30918138 2 42 Zn
0.65044914 0.17160303 0.30824099 2 43 Zn
0.66027631 0.66207086 0.30725779 2 44 Zn
0.30824363 0.16203942 0.30729029 2 45 Zn
0.31819928 0.67154900 0.30813297 2 46 Zn
0.99375533 0.17080129 0.30892372 2 47 Zn
0.97571965 0.67115098 0.30881920 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31829609 0.50294119 0.39222330 4 133 Al
0.64933547 0.00352046 0.39179936 4 134 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 -4.6349 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2668 -118090.2929 -118090.2929 0.0051 -4.2325
Dipole moment in unit cell = 0.0000 -0.0000 -4.4448 D
Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: 2 -118090.2687 -118090.2671 -118090.2671 0.0031 -4.2304
Dipole moment in unit cell = 0.0000 -0.0000 -4.5160 D
Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 3 -118090.2675 -118090.2764 -118090.2764 0.0018 -4.2306
Dipole moment in unit cell = 0.0000 -0.0000 -4.6083 D
Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 4 -118090.2666 -118090.2687 -118090.2687 0.0007 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -4.6079 D
Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 5 -118090.2666 -118090.2685 -118090.2685 0.0006 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -4.5903 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 6 -118090.2666 -118090.2668 -118090.2668 0.0003 -4.2264
Dipole moment in unit cell = 0.0000 -0.0000 -4.5961 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2666
siesta: Atomic forces (eV/Ang):
1 0.009587 0.008482 -0.020998
2 0.027671 -0.010686 -0.023456
3 0.033547 -0.010376 0.026549
4 0.002358 0.002436 0.009896
5 -0.009139 -0.033324 0.027063
6 0.029006 0.037830 0.008825
7 0.011540 -0.021150 -0.006852
8 -0.018336 0.015068 -0.019050
9 0.016006 0.004278 -0.003649
10 0.024372 -0.007624 0.007451
11 0.013751 -0.022492 -0.016564
12 0.022825 -0.003352 -0.032972
13 0.018147 0.022202 -0.018345
14 -0.035797 0.011919 -0.026072
15 -0.009340 0.007713 0.003374
16 0.004091 -0.018411 -0.004575
17 -0.027287 0.003595 -0.019676
18 0.000337 -0.009160 0.006397
19 -0.001702 -0.011085 -0.030578
20 0.065052 0.016367 0.017257
21 0.043743 -0.021358 0.099503
22 0.008607 0.053375 0.027766
23 -0.014601 -0.009735 0.019048
24 0.007188 0.001053 -0.013259
25 -0.009193 0.028421 0.017869
26 0.029631 0.000503 -0.013710
27 0.011168 0.036325 -0.003169
28 -0.014078 0.043038 -0.015146
29 0.002024 0.006704 -0.029890
30 -0.013323 -0.010038 -0.005715
31 0.040365 -0.019383 0.028726
32 -0.039105 -0.017834 0.009159
33 0.006456 0.026907 0.008239
34 -0.029288 0.054645 -0.004745
35 0.047951 0.040167 0.017724
36 -0.039117 0.006239 0.007551
37 -0.016114 0.015237 0.005070
38 0.000669 0.072200 -0.012020
39 -0.001728 0.070307 0.016789
40 0.011116 -0.008852 0.017996
41 0.012747 -0.012831 -0.010973
42 0.012450 -0.011684 0.002753
43 -0.003241 -0.005422 -0.044419
44 -0.028122 -0.000376 -0.000599
45 0.025787 -0.007108 0.000815
46 -0.004025 0.013097 -0.001440
47 0.019501 0.054993 -0.015084
48 -0.043938 0.012286 0.011621
49 -0.075203 -0.074758 0.941350
50 -0.027083 -0.021137 0.280693
51 0.027758 -0.015099 0.273886
52 0.079435 -0.073398 0.957623
53 0.030328 -0.062988 0.415232
54 -0.034983 -0.069422 0.414413
55 -0.045608 0.091795 0.537310
56 0.014474 0.036815 0.198715
57 0.088791 0.084290 0.590575
58 -0.081726 0.080764 0.575124
59 -0.022778 0.037726 0.197014
60 0.039148 0.092038 0.490716
61 0.041510 0.035968 0.000345
62 0.071365 -0.085430 -0.089129
63 0.025968 0.011379 -0.050858
64 -0.010926 0.004544 -0.056278
65 -0.066898 -0.079841 -0.096047
66 -0.044716 0.031149 -0.007653
67 -0.020627 0.006388 -0.208982
68 -0.088201 0.033180 -0.263353
69 -0.067123 -0.013135 -0.178311
70 0.065209 0.000431 -0.183456
71 0.091073 0.023874 -0.256642
72 0.025584 0.018650 -0.206992
73 -0.008479 0.006476 0.039532
74 -0.009631 0.010296 0.025624
75 0.001663 0.006921 0.064573
76 0.002431 0.007393 0.069095
77 0.011170 0.009174 0.022010
78 0.012356 0.004223 0.040325
79 0.007360 0.000830 0.092028
80 0.015123 -0.003384 0.061235
81 0.007872 0.005767 0.048200
82 -0.006215 0.004328 0.050658
83 -0.013336 -0.001141 0.061144
84 -0.006728 -0.003613 0.097048
85 0.004235 0.040760 0.059726
86 -0.003528 0.042718 0.059241
87 -0.014681 0.035711 0.047566
88 -0.011935 0.044882 0.049133
89 0.008407 0.042592 0.053239
90 0.012363 0.031876 0.047385
91 -0.013126 -0.016834 -0.134479
92 -0.005633 -0.020563 -0.131918
93 0.004921 -0.016453 -0.128617
94 0.014638 -0.022838 -0.141588
95 0.007308 -0.024507 -0.148436
96 -0.009563 -0.022097 -0.145565
97 0.003010 0.023301 0.172545
98 0.003167 0.019870 0.170912
99 -0.000753 0.022146 0.167499
100 0.000970 0.021194 0.166874
101 -0.001762 0.020167 0.171204
102 -0.002459 0.022493 0.173011
103 0.000641 -0.019271 0.025312
104 -0.000688 -0.019816 0.028326
105 -0.002510 -0.018374 0.029704
106 0.000507 -0.018369 0.028704
107 0.002253 -0.018313 0.028534
108 0.001422 -0.018407 0.026171
109 0.000349 -0.167448 -0.175519
110 -0.000302 -0.166126 -0.176200
111 -0.002204 -0.168517 -0.173220
112 -0.001948 -0.165627 -0.174228
113 0.000772 -0.166077 -0.174913
114 0.001340 -0.168235 -0.173529
115 -0.001412 0.067974 -0.204375
116 -0.000076 0.068216 -0.203840
117 0.001845 0.068333 -0.204577
118 0.000501 0.066900 -0.207856
119 -0.000737 0.065915 -0.208086
120 -0.002289 0.068465 -0.204974
121 -0.000265 0.066558 -0.341550
122 -0.000040 0.066543 -0.339176
123 -0.000470 0.067185 -0.336680
124 -0.000390 0.067533 -0.336204
125 0.000626 0.066060 -0.349799
126 0.000678 0.064917 -0.351208
127 -0.000016 -0.029720 -0.204340
128 0.000015 -0.030101 -0.206845
129 -0.000036 -0.030719 -0.209362
130 -0.000113 -0.030670 -0.209037
131 0.000069 -0.028706 -0.196026
132 0.000030 -0.028641 -0.195325
133 -0.002799 0.009109 -0.033743
134 0.025999 -0.032179 0.017105
----------------------------------------
Tot 0.244907 0.266964 0.052232
----------------------------------------
Max 0.957623
Res 0.123428 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099503 constrained
Stress-tensor-Voigt (kbar): -17.84 -18.30 -7.70 -0.04 -0.71 -0.06
(Free)E + p*V (eV/cell) -118041.9100
Target enthalpy (eV/cell) -118090.2666
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.736 1.743 1.732 -0.095 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.735 1.745 1.731 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.035 1.667 1.869 1.686 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.762 1.808 -0.019 1.721 1.748 1.755 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.767 1.881 -0.042 1.671 1.798 1.706 -0.073 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.693 1.925 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.739 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.692 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.672 1.795 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.721 1.744 1.755 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.762 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.818 1.858 -0.044 1.778 1.733 1.772 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.759 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.759 1.742 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.779 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.100 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.776 1.730 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.736 1.754 1.742 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.771 1.737 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
35 6.821 1.860 -0.045 1.772 1.738 1.777 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
36 6.791 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.391 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.175 0.305 0.304 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.355 0.236 1.973 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.218
23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.351 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.183 0.358 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.193 0.344 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.188 0.372 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
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 0.229 0.227 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 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 0.229 0.227 0.231
67 11.169 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.504 0.035 0.207 0.245 0.208 0.114 0.072 0.113
0.144 0.110 0.068 0.108 0.144
134 2.071 0.502 0.035 0.206 0.245 0.206 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.145
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 373 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.46418057 0.42274978 0.38169705 1 1 O
0.50275039 0.92274712 0.38155518 1 2 O
0.99096270 0.17258072 0.38109830 1 3 O
0.97567953 0.67231965 0.38079308 1 4 O
0.64631964 0.15005599 0.38019732 1 5 O
0.65059331 0.66413419 0.38243174 1 6 O
0.81361289 0.41255601 0.38062124 1 7 O
0.79932239 0.93160550 0.38132463 1 8 O
0.16865187 0.43082046 0.38141922 1 9 O
0.15408381 0.91204412 0.38073802 1 10 O
0.31795325 0.16477576 0.38273076 1 11 O
0.32019810 0.64976659 0.38068482 1 12 O
0.64916683 0.32883887 0.37152805 2 13 Zn
0.66210953 0.80939983 0.36248853 2 14 Zn
0.98435089 0.33761911 0.36994928 2 15 Zn
0.98381473 0.83763600 0.36990108 2 16 Zn
0.30704053 0.30957060 0.36260721 2 17 Zn
0.31870136 0.82885800 0.37140337 2 18 Zn
0.45344825 0.08800732 0.36112293 2 19 Zn
0.51485354 0.58725299 0.36100962 2 20 Zn
0.15059765 0.07890620 0.37118593 2 21 Zn
0.12070564 0.59792204 0.36151422 2 22 Zn
0.84797083 0.09822658 0.36143575 2 23 Zn
0.81714761 0.57849325 0.37010790 2 24 Zn
0.64651898 0.33039202 0.32739556 1 25 O
0.65274858 0.83034702 0.32221377 1 26 O
0.98840879 0.33401075 0.32590799 1 27 O
0.98032927 0.83445197 0.32589221 1 28 O
0.31554383 0.33027485 0.32233472 1 29 O
0.32242919 0.83012972 0.32744540 1 30 O
0.48250063 0.08297059 0.32106910 1 31 O
0.48631461 0.58299271 0.32103932 1 32 O
0.15149333 0.08032920 0.32512929 1 33 O
0.15072740 0.58740766 0.32153139 1 34 O
0.81828271 0.08765494 0.32142317 1 35 O
0.81854855 0.58059838 0.32462251 1 36 O
0.81740161 0.41215038 0.31125240 2 37 Zn
0.81977454 0.91936509 0.30898289 2 38 Zn
0.14865298 0.41910185 0.30893774 2 39 Zn
0.15144317 0.91261019 0.31131429 2 40 Zn
0.48582600 0.41198562 0.30916647 2 41 Zn
0.48242225 0.91200735 0.30914446 2 42 Zn
0.65046237 0.17190724 0.30838443 2 43 Zn
0.66070171 0.66214683 0.30723926 2 44 Zn
0.30795117 0.16202519 0.30729103 2 45 Zn
0.31853648 0.67149199 0.30814697 2 46 Zn
0.99410713 0.17073027 0.30892946 2 47 Zn
0.97627765 0.67124512 0.30877346 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31867533 0.50300937 0.39206758 4 133 Al
0.64883880 0.00384511 0.39168964 4 134 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 -4.6583 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 -118090.2675 -118090.3098 -118090.3098 0.0244 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.4071 D
Electric field for dipole correction = 0.000000 0.000000 0.001218 Ry/Bohr/e
siesta: 2 -118090.2709 -118090.2668 -118090.2668 0.0049 -4.2321
Dipole moment in unit cell = 0.0000 -0.0000 -4.4725 D
Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 3 -118090.2688 -118090.2771 -118090.2771 0.0055 -4.2314
Dipole moment in unit cell = 0.0000 -0.0000 -4.6314 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 4 -118090.2668 -118090.2680 -118090.2680 0.0011 -4.2282
Dipole moment in unit cell = 0.0000 -0.0000 -4.6290 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 5 -118090.2668 -118090.2679 -118090.2679 0.0011 -4.2279
Dipole moment in unit cell = 0.0000 -0.0000 -4.5974 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 6 -118090.2669 -118090.2667 -118090.2667 0.0006 -4.2294
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: 7 -118090.2668 -118090.2665 -118090.2665 0.0004 -4.2300
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) = -118090.2665
siesta: Atomic forces (eV/Ang):
1 0.047535 -0.005012 -0.029034
2 0.172712 0.050877 0.004864
3 0.048169 -0.001630 0.054184
4 0.015911 0.003757 0.002543
5 0.001779 0.015654 0.051844
6 0.003543 0.048109 -0.006160
7 0.012051 -0.059772 -0.017313
8 -0.021107 0.004617 -0.021118
9 0.004247 0.017600 -0.008228
10 0.012874 -0.005103 0.006083
11 0.000577 0.013487 -0.015671
12 0.033782 -0.034099 -0.026878
13 0.039773 0.037046 -0.022835
14 -0.046385 0.027326 -0.036396
15 -0.016090 0.030858 0.011731
16 0.040637 -0.028068 0.016632
17 -0.039109 -0.003902 -0.038299
18 0.019274 -0.011011 0.004595
19 -0.017933 -0.071262 -0.095814
20 -0.088458 0.031675 0.036749
21 0.096090 -0.058612 0.124262
22 0.000864 0.070921 0.079228
23 -0.033983 -0.012927 0.019716
24 0.025599 0.021274 -0.020435
25 -0.020319 0.041189 0.031052
26 0.035513 0.000347 -0.030377
27 0.025094 0.089405 -0.003572
28 -0.033903 0.084314 -0.024782
29 0.006244 0.007156 -0.061373
30 -0.021444 -0.006160 -0.015313
31 0.042814 -0.008008 0.052117
32 -0.046366 -0.028521 0.017957
33 -0.036673 0.036877 0.029922
34 -0.055942 0.066682 -0.031817
35 0.097918 0.070459 0.025310
36 -0.051301 0.006285 0.031747
37 -0.034343 0.039927 0.032164
38 0.000922 -0.013675 -0.001204
39 0.019659 0.011150 0.036649
40 0.045728 -0.032706 0.034934
41 0.019592 -0.036204 0.009721
42 0.012615 -0.011080 0.033783
43 -0.060177 -0.040148 -0.051457
44 -0.046269 0.009810 -0.003559
45 0.065232 0.019844 -0.001897
46 -0.009533 0.061014 -0.005180
47 0.005956 0.073268 -0.026365
48 -0.109887 0.031737 0.025897
49 -0.069801 -0.074740 0.931893
50 -0.022356 -0.011596 0.269986
51 0.022714 -0.001138 0.269562
52 0.074128 -0.073526 0.950047
53 0.028007 -0.059865 0.409664
54 -0.035299 -0.071791 0.397360
55 -0.041567 0.093078 0.571327
56 0.015661 0.036715 0.186764
57 0.089208 0.079889 0.596441
58 -0.072273 0.076366 0.564432
59 -0.026950 0.039262 0.193072
60 0.036963 0.085859 0.496076
61 0.032479 0.044419 -0.006475
62 0.067193 -0.084387 -0.088821
63 0.031178 0.017016 -0.042872
64 -0.007783 0.005645 -0.056674
65 -0.063086 -0.078035 -0.098506
66 -0.041149 0.034901 -0.023026
67 -0.018332 -0.000006 -0.204648
68 -0.086451 0.034595 -0.261593
69 -0.067911 -0.017014 -0.179088
70 0.064278 0.002658 -0.183837
71 0.089487 0.013601 -0.254485
72 0.024069 0.017364 -0.203178
73 -0.007003 0.006123 0.037121
74 -0.008485 0.010244 0.026910
75 0.000835 0.006170 0.061658
76 0.002174 0.007359 0.068932
77 0.010551 0.008791 0.021384
78 0.012013 0.004422 0.040930
79 0.006124 0.001920 0.092929
80 0.014411 -0.004027 0.061708
81 0.008692 0.006237 0.050059
82 -0.006577 0.003360 0.052372
83 -0.013013 0.000805 0.059832
84 -0.005869 -0.003983 0.097233
85 0.003583 0.039490 0.059702
86 -0.003443 0.042668 0.058198
87 -0.013790 0.034713 0.048366
88 -0.011508 0.045010 0.048927
89 0.008159 0.041994 0.055579
90 0.011849 0.032176 0.047530
91 -0.012728 -0.016964 -0.135295
92 -0.005226 -0.019842 -0.132076
93 0.003890 -0.016996 -0.129011
94 0.014062 -0.021600 -0.141728
95 0.007962 -0.024724 -0.148456
96 -0.009376 -0.020793 -0.145162
97 0.002851 0.023526 0.172211
98 0.003063 0.019839 0.171001
99 -0.000623 0.022408 0.167297
100 0.000990 0.021182 0.167187
101 -0.001676 0.020322 0.170588
102 -0.002349 0.022418 0.173082
103 0.000830 -0.019118 0.025443
104 -0.000547 -0.020090 0.028172
105 -0.002645 -0.018264 0.029608
106 0.000442 -0.018680 0.028449
107 0.002151 -0.018209 0.028766
108 0.001336 -0.018626 0.026258
109 0.000469 -0.167395 -0.175270
110 -0.000290 -0.166201 -0.176301
111 -0.002155 -0.168385 -0.173149
112 -0.001854 -0.165608 -0.174395
113 0.000597 -0.166002 -0.174705
114 0.001239 -0.168252 -0.173736
115 -0.001456 0.067748 -0.204528
116 -0.000162 0.068409 -0.203985
117 0.001766 0.068050 -0.204491
118 0.000453 0.067094 -0.207870
119 -0.000611 0.065708 -0.208159
120 -0.002155 0.068607 -0.205021
121 -0.000310 0.066686 -0.341356
122 -0.000038 0.066530 -0.338883
123 -0.000429 0.067305 -0.336457
124 -0.000354 0.067511 -0.335896
125 0.000601 0.066183 -0.349567
126 0.000641 0.064913 -0.350870
127 -0.000021 -0.029763 -0.204720
128 0.000018 -0.030168 -0.207212
129 -0.000031 -0.030754 -0.209740
130 -0.000111 -0.030734 -0.209404
131 0.000069 -0.028741 -0.196403
132 0.000026 -0.028697 -0.195689
133 -0.022055 0.048747 -0.040438
134 -0.043373 -0.178605 0.016356
----------------------------------------
Tot 0.127468 0.337474 0.175845
----------------------------------------
Max 0.950047
Res 0.125078 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.178605 constrained
Stress-tensor-Voigt (kbar): -17.84 -18.40 -7.79 -0.01 -0.74 -0.08
(Free)E + p*V (eV/cell) -118041.7048
Target enthalpy (eV/cell) -118090.2665
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.751 1.811 -0.018 1.734 1.745 1.727 -0.095 -0.084 -0.097
0.006 0.005 0.003 0.006 0.008
3 6.784 1.859 -0.036 1.668 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.035 1.666 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.765 1.809 -0.019 1.723 1.749 1.756 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.671 1.794 1.707 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.790 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.739 1.747 1.741 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.741 1.745 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.691 1.927 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.795 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.759 1.807 -0.018 1.720 1.745 1.754 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.762 1.718 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.757 1.741 1.748 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.817 1.858 -0.044 1.778 1.731 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.736 1.755 1.741 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.772 1.739 1.780 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.824 1.860 -0.046 1.772 1.740 1.779 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.764 1.756 1.770 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.755 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.819 1.855 -0.042 1.764 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.170 0.305 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.303 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.176 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.208 0.357 0.235 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.233 0.234
22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.231 0.218
23 11.164 0.317 0.290 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.217
24 11.209 0.350 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.182 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
43 11.187 0.371 0.215 1.976 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.344 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.187 0.371 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.233
48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.503 0.035 0.207 0.245 0.208 0.114 0.072 0.113
0.144 0.111 0.067 0.108 0.144
134 2.073 0.504 0.035 0.206 0.245 0.206 0.114 0.072 0.116
0.145 0.110 0.067 0.109 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 374 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.46411102 0.42277797 0.38175638 1 1 O
0.50322964 0.92287035 0.38161976 1 2 O
0.99124423 0.17251767 0.38109353 1 3 O
0.97570007 0.67229335 0.38079619 1 4 O
0.64678059 0.15005477 0.38028611 1 5 O
0.65019677 0.66393689 0.38238255 1 6 O
0.81363499 0.41248643 0.38059783 1 7 O
0.79949574 0.93138920 0.38134948 1 8 O
0.16853055 0.43087827 0.38143720 1 9 O
0.15426613 0.91207129 0.38073379 1 10 O
0.31803689 0.16476548 0.38271098 1 11 O
0.31997347 0.64976021 0.38080201 1 12 O
0.64920565 0.32884040 0.37152556 2 13 Zn
0.66212514 0.80939544 0.36255235 2 14 Zn
0.98435377 0.33761419 0.36997373 2 15 Zn
0.98400075 0.83761226 0.36993911 2 16 Zn
0.30702999 0.30962963 0.36265389 2 17 Zn
0.31891241 0.82886596 0.37145661 2 18 Zn
0.45353350 0.08785234 0.36111133 2 19 Zn
0.51380638 0.58740102 0.36104995 2 20 Zn
0.15081277 0.07883023 0.37105906 2 21 Zn
0.12069814 0.59793065 0.36151116 2 22 Zn
0.84794630 0.09827505 0.36143388 2 23 Zn
0.81707790 0.57853642 0.37011201 2 24 Zn
0.64640979 0.33023522 0.32740009 1 25 O
0.65256617 0.83018579 0.32224854 1 26 O
0.98824399 0.33418308 0.32592221 1 27 O
0.98052632 0.83446596 0.32591041 1 28 O
0.31579199 0.33010416 0.32235384 1 29 O
0.32246256 0.83011964 0.32747921 1 30 O
0.48256273 0.08293067 0.32108783 1 31 O
0.48605572 0.58291254 0.32105468 1 32 O
0.15135386 0.08043983 0.32511763 1 33 O
0.15046820 0.58709947 0.32148622 1 34 O
0.81842364 0.08734781 0.32140082 1 35 O
0.81825708 0.58065088 0.32467912 1 36 O
0.81724388 0.41221458 0.31128403 2 37 Zn
0.81977101 0.91842785 0.30900131 2 38 Zn
0.14879383 0.41819734 0.30895203 2 39 Zn
0.15160047 0.91257924 0.31133061 2 40 Zn
0.48589701 0.41194484 0.30917740 2 41 Zn
0.48242265 0.91199120 0.30916540 2 42 Zn
0.65045486 0.17173469 0.30830307 2 43 Zn
0.66046042 0.66210374 0.30724977 2 44 Zn
0.30811706 0.16203326 0.30729061 2 45 Zn
0.31834522 0.67152433 0.30813903 2 46 Zn
0.99390759 0.17077055 0.30892620 2 47 Zn
0.97596114 0.67119172 0.30879941 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31846022 0.50297070 0.39215591 4 133 Al
0.64912052 0.00366096 0.39175188 4 134 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 -4.5596 D
Electric field for dipole correction = 0.000000 0.000000 0.001260 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2684 -118090.2427 -118090.2427 0.0049 -4.2301
Dipole moment in unit cell = 0.0000 -0.0000 -4.7336 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 2 -118090.2679 -118090.2665 -118090.2665 0.0030 -4.2250
Dipole moment in unit cell = 0.0000 -0.0000 -4.6685 D
Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 3 -118090.2676 -118090.2584 -118090.2584 0.0016 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5860 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2681 -118090.2657 -118090.2657 0.0006 -4.2295
Dipole moment in unit cell = 0.0000 -0.0000 -4.5849 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 5 -118090.2681 -118090.2658 -118090.2658 0.0006 -4.2293
Dipole moment in unit cell = 0.0000 -0.0000 -4.6004 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 6 -118090.2678 -118090.2674 -118090.2674 0.0003 -4.2308
Dipole moment in unit cell = 0.0000 -0.0000 -4.5987 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2678
siesta: Atomic forces (eV/Ang):
1 0.026306 0.002201 -0.023543
2 0.092150 0.017075 -0.010542
3 0.039840 -0.006316 0.038877
4 0.009788 0.003447 0.006664
5 -0.003825 -0.011715 0.037449
6 0.017637 0.042587 0.002086
7 0.012357 -0.039513 -0.011302
8 -0.019928 0.010305 -0.020582
9 0.010579 0.009902 -0.005757
10 0.018768 -0.007143 0.006767
11 0.007722 -0.006156 -0.016467
12 0.027559 -0.015561 -0.032290
13 0.027100 0.029498 -0.020770
14 -0.036809 0.015681 -0.023154
15 -0.012783 0.018312 0.007579
16 0.016407 -0.024058 0.003599
17 -0.033751 -0.000589 -0.023637
18 0.008896 -0.009343 0.006283
19 -0.006754 -0.037321 -0.063442
20 0.018613 0.018566 0.031231
21 0.063240 -0.037285 0.108296
22 0.004925 0.060731 0.047798
23 -0.023877 -0.011507 0.019228
24 0.016533 0.008754 -0.016839
25 -0.014601 0.032420 0.024498
26 0.032249 0.000510 -0.022026
27 0.016927 0.060345 -0.003544
28 -0.022236 0.061127 -0.019618
29 0.004006 0.006399 -0.043100
30 -0.017399 -0.008934 -0.009821
31 0.041339 -0.014130 0.040468
32 -0.043334 -0.021330 0.012389
33 -0.012519 0.031628 0.019271
34 -0.041145 0.060269 -0.016537
35 0.070922 0.052370 0.021415
36 -0.044137 0.006619 0.018611
37 -0.024140 0.029464 0.017690
38 0.004964 0.063797 -0.006076
39 0.000589 0.064972 0.024191
40 0.028179 -0.019512 0.024495
41 0.016342 -0.022606 -0.001365
42 0.013307 -0.012719 0.016549
43 -0.031367 -0.018186 -0.044922
44 -0.033770 0.003330 -0.001815
45 0.042924 0.005453 -0.001788
46 -0.013094 0.037336 -0.004830
47 0.017009 0.061107 -0.018656
48 -0.081406 0.024369 0.020415
49 -0.072779 -0.074875 0.937441
50 -0.025354 -0.017067 0.276190
51 0.025458 -0.008717 0.272119
52 0.077394 -0.073723 0.954817
53 0.029225 -0.061753 0.412744
54 -0.035123 -0.070856 0.407216
55 -0.043951 0.092534 0.553607
56 0.015407 0.037176 0.193721
57 0.089352 0.082744 0.593752
58 -0.077920 0.079218 0.571110
59 -0.024895 0.038376 0.195417
60 0.038502 0.089615 0.494205
61 0.037696 0.039663 -0.003069
62 0.069575 -0.085083 -0.088965
63 0.028205 0.013769 -0.047424
64 -0.009702 0.004857 -0.056615
65 -0.065290 -0.079069 -0.097325
66 -0.043111 0.032775 -0.014921
67 -0.019526 0.003503 -0.207028
68 -0.087535 0.033909 -0.262772
69 -0.067541 -0.014952 -0.178700
70 0.065002 0.001523 -0.183718
71 0.090405 0.019408 -0.255775
72 0.024811 0.018217 -0.205379
73 -0.008011 0.006328 0.038155
74 -0.009345 0.010497 0.026189
75 0.001246 0.006611 0.063211
76 0.002508 0.007400 0.068888
77 0.011114 0.009157 0.021536
78 0.012185 0.004274 0.040144
79 0.006789 0.001177 0.092441
80 0.014905 -0.003585 0.061359
81 0.008299 0.005839 0.049001
82 -0.006561 0.003681 0.051326
83 -0.013245 -0.000244 0.060569
84 -0.006255 -0.003945 0.097192
85 0.003938 0.040135 0.059828
86 -0.003463 0.042663 0.058866
87 -0.014282 0.035240 0.047948
88 -0.011747 0.044941 0.049191
89 0.008299 0.042312 0.054387
90 0.012124 0.032007 0.047399
91 -0.012948 -0.016870 -0.134836
92 -0.005470 -0.020264 -0.132017
93 0.004494 -0.016677 -0.128855
94 0.014395 -0.022247 -0.141702
95 0.007569 -0.024568 -0.148503
96 -0.009474 -0.021500 -0.145475
97 0.002948 0.023425 0.172294
98 0.003118 0.019869 0.170824
99 -0.000685 0.022310 0.167304
100 0.000966 0.021233 0.166902
101 -0.001707 0.020253 0.170817
102 -0.002391 0.022476 0.172910
103 0.000703 -0.019231 0.025222
104 -0.000632 -0.019979 0.028112
105 -0.002560 -0.018366 0.029512
106 0.000473 -0.018538 0.028416
107 0.002215 -0.018288 0.028530
108 0.001395 -0.018517 0.026046
109 0.000409 -0.167449 -0.175426
110 -0.000298 -0.166182 -0.176256
111 -0.002180 -0.168477 -0.173193
112 -0.001899 -0.165632 -0.174308
113 0.000686 -0.166064 -0.174840
114 0.001292 -0.168264 -0.173624
115 -0.001436 0.067896 -0.204430
116 -0.000115 0.068336 -0.203892
117 0.001805 0.068229 -0.204529
118 0.000477 0.067018 -0.207850
119 -0.000674 0.065844 -0.208113
120 -0.002226 0.068563 -0.204971
121 -0.000271 0.066651 -0.341292
122 -0.000042 0.066564 -0.338866
123 -0.000452 0.067273 -0.336423
124 -0.000365 0.067557 -0.335888
125 0.000611 0.066160 -0.349527
126 0.000663 0.064951 -0.350904
127 -0.000020 -0.029772 -0.204751
128 0.000017 -0.030169 -0.207248
129 -0.000032 -0.030765 -0.209771
130 -0.000111 -0.030737 -0.209441
131 0.000069 -0.028753 -0.196436
132 0.000027 -0.028702 -0.195725
133 -0.011595 0.027733 -0.037216
134 -0.008061 -0.097092 0.016724
----------------------------------------
Tot 0.195792 0.349566 0.119012
----------------------------------------
Max 0.954817
Res 0.123883 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.108296 constrained
Stress-tensor-Voigt (kbar): -17.86 -18.34 -7.74 -0.02 -0.72 -0.07
(Free)E + p*V (eV/cell) -118041.8067
Target enthalpy (eV/cell) -118090.2678
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.737 1.744 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.753 1.811 -0.018 1.735 1.745 1.729 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.035 1.666 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.019 1.722 1.748 1.756 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.881 -0.042 1.671 1.796 1.706 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.739 1.746 1.741 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.742 1.745 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.691 1.927 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.795 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.759 1.807 -0.018 1.720 1.744 1.755 -0.099 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.762 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.818 1.858 -0.044 1.778 1.733 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.040 1.758 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.040 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.778 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.763 1.715 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.730 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.729 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.787 1.861 -0.040 1.736 1.754 1.742 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.822 1.860 -0.045 1.771 1.738 1.779 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
35 6.822 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
36 6.791 1.860 -0.040 1.739 1.757 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.304 0.297 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.168 0.302 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.307 0.302 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
21 11.208 0.356 0.235 1.972 1.980 1.974 1.982 1.973 0.006
0.005 0.006 0.003 0.006 0.241 0.234 0.234
22 11.165 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.231 0.218
23 11.165 0.318 0.289 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.232 0.217
24 11.208 0.351 0.238 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.440 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.229
43 11.187 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.344 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.194 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.236
46 11.188 0.371 0.215 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.213 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
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 0.229 0.227 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 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 0.229 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.503 0.035 0.207 0.245 0.208 0.114 0.072 0.113
0.144 0.110 0.067 0.108 0.144
134 2.072 0.503 0.035 0.206 0.245 0.206 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.145
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0085
* Maximum dynamic memory allocated = 375 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.46437453 0.42274176 0.38163094 1 1 O
0.50294961 0.92274832 0.38150033 1 2 O
0.99099946 0.17259187 0.38114556 1 3 O
0.97572086 0.67235389 0.38079857 1 4 O
0.64599194 0.14999981 0.38018079 1 5 O
0.65095581 0.66447242 0.38246679 1 6 O
0.81366761 0.41241002 0.38062397 1 7 O
0.79909530 0.93179932 0.38128478 1 8 O
0.16879189 0.43083022 0.38140076 1 9 O
0.15406810 0.91199132 0.38074850 1 10 O
0.31794107 0.16475264 0.38272523 1 11 O
0.32050213 0.64969513 0.38057035 1 12 O
0.64929326 0.32898134 0.37150614 2 13 Zn
0.66189241 0.80947902 0.36241988 2 14 Zn
0.98427717 0.33771146 0.36994164 2 15 Zn
0.98378332 0.83753474 0.36987990 2 16 Zn
0.30685796 0.30952852 0.36254939 2 17 Zn
0.31861112 0.82880726 0.37137513 2 18 Zn
0.45335367 0.08792873 0.36105869 2 19 Zn
0.51565374 0.58724497 0.36101825 2 20 Zn
0.15080997 0.07877530 0.37139303 2 21 Zn
0.12073828 0.59821174 0.36157045 2 22 Zn
0.84785301 0.09813840 0.36145879 2 23 Zn
0.81728678 0.57850715 0.37008607 2 24 Zn
0.64650950 0.33065389 0.32742033 1 25 O
0.65305089 0.83045661 0.32216569 1 26 O
0.98861334 0.33418982 0.32589452 1 27 O
0.98007347 0.83474003 0.32585787 1 28 O
0.31540149 0.33041938 0.32227313 1 29 O
0.32230928 0.83009296 0.32741179 1 30 O
0.48269158 0.08292838 0.32110255 1 31 O
0.48624318 0.58294221 0.32104317 1 32 O
0.15151567 0.08040957 0.32515889 1 33 O
0.15066848 0.58790557 0.32154264 1 34 O
0.81858744 0.08811373 0.32146230 1 35 O
0.81849426 0.58059569 0.32460600 1 36 O
0.81737080 0.41225106 0.31125144 2 37 Zn
0.81980477 0.92029805 0.30896376 2 38 Zn
0.14856272 0.42001878 0.30895569 2 39 Zn
0.15149695 0.91253583 0.31133122 2 40 Zn
0.48587063 0.41190274 0.30915766 2 41 Zn
0.48249672 0.91195621 0.30914932 2 42 Zn
0.65029117 0.17193341 0.30838754 2 43 Zn
0.66067232 0.66219166 0.30723021 2 44 Zn
0.30808207 0.16204636 0.30728928 2 45 Zn
0.31858999 0.67165213 0.30814676 2 46 Zn
0.99433524 0.17100076 0.30891047 2 47 Zn
0.97603066 0.67139913 0.30877938 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31875310 0.50316997 0.39196669 4 133 Al
0.64860636 0.00349515 0.39166726 4 134 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 -4.6695 D
Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2724 -118090.3186 -118090.3186 0.0243 -4.2330
Dipole moment in unit cell = 0.0000 -0.0000 -4.3540 D
Electric field for dipole correction = 0.000000 0.000000 0.001203 Ry/Bohr/e
siesta: 2 -118090.2758 -118090.2724 -118090.2724 0.0052 -4.2292
Dipole moment in unit cell = 0.0000 -0.0000 -4.4400 D
Electric field for dipole correction = 0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 3 -118090.2738 -118090.2841 -118090.2841 0.0060 -4.2310
Dipole moment in unit cell = 0.0000 -0.0000 -4.6267 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 4 -118090.2718 -118090.2740 -118090.2740 0.0015 -4.2263
Dipole moment in unit cell = 0.0000 -0.0000 -4.6279 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 5 -118090.2718 -118090.2739 -118090.2739 0.0014 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -4.6025 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 6 -118090.2718 -118090.2719 -118090.2719 0.0006 -4.2336
Dipole moment in unit cell = 0.0000 -0.0000 -4.6016 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 7 -118090.2719 -118090.2718 -118090.2718 0.0004 -4.2331
Dipole moment in unit cell = 0.0000 -0.0000 -4.6011 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2718
siesta: Atomic forces (eV/Ang):
1 0.017344 0.015318 -0.022059
2 0.075605 -0.007671 -0.015336
3 0.032853 0.000354 0.037183
4 -0.004940 0.008016 0.023668
5 0.003511 -0.025103 0.064188
6 0.003977 0.035916 -0.006332
7 0.016330 0.000431 -0.010728
8 0.028807 -0.040790 -0.031644
9 -0.014607 0.023331 -0.014279
10 0.009629 -0.046557 0.014618
11 0.038943 0.033853 -0.021611
12 0.032948 0.012146 -0.022990
13 0.008596 -0.020152 -0.013744
14 -0.016135 0.017358 -0.078498
15 0.016782 -0.018995 0.006600
16 0.032284 0.012552 0.013043
17 -0.020758 -0.013623 -0.045223
18 0.037569 -0.001202 0.026884
19 -0.014643 -0.043922 -0.033014
20 -0.180292 0.010311 0.015977
21 0.027093 -0.016803 0.065473
22 0.017443 0.017385 0.022210
23 0.008199 0.026541 0.050664
24 0.008047 0.001858 -0.008303
25 -0.012750 0.007085 0.017299
26 0.022424 0.006428 -0.036032
27 0.019705 0.113270 -0.000458
28 -0.035051 0.078579 -0.009440
29 0.000259 0.006425 -0.052388
30 -0.001938 0.013450 0.002421
31 0.027592 -0.014676 0.004468
32 -0.029500 -0.017313 0.029531
33 -0.022077 0.026624 0.022198
34 -0.065003 0.078921 -0.005424
35 0.060787 0.088430 0.000989
36 -0.052500 0.014456 0.047338
37 -0.020098 0.006238 0.028054
38 0.000605 -0.126193 0.006717
39 0.025007 -0.091218 0.031407
40 0.027232 0.009710 0.027540
41 0.005060 -0.013092 0.010903
42 0.008903 -0.006462 0.025362
43 -0.014199 -0.020945 -0.046043
44 -0.052274 0.004642 -0.001503
45 0.031491 0.015570 0.007363
46 -0.001720 0.023002 -0.016462
47 0.006196 0.042168 -0.011642
48 -0.103814 0.036152 0.012969
49 -0.071367 -0.074067 0.931927
50 -0.024656 -0.004416 0.262975
51 0.021218 0.005786 0.272339
52 0.075188 -0.074811 0.949106
53 0.030845 -0.060584 0.404615
54 -0.034584 -0.070651 0.402649
55 -0.042907 0.091858 0.579718
56 0.015037 0.036857 0.183519
57 0.087207 0.080185 0.589269
58 -0.074293 0.075737 0.566565
59 -0.021387 0.036484 0.191289
60 0.038673 0.086074 0.496332
61 0.035776 0.045623 -0.011159
62 0.068101 -0.084379 -0.090130
63 0.028083 0.016822 -0.046499
64 -0.008591 0.004526 -0.056516
65 -0.062971 -0.079520 -0.095846
66 -0.041575 0.033994 -0.025303
67 -0.021294 0.000933 -0.199835
68 -0.089598 0.035429 -0.262151
69 -0.065159 -0.016276 -0.177181
70 0.066655 0.002877 -0.181449
71 0.089396 0.016413 -0.255945
72 0.025357 0.016659 -0.202177
73 -0.007710 0.006486 0.037547
74 -0.008931 0.010336 0.027056
75 0.001455 0.006017 0.062402
76 0.002517 0.007519 0.069100
77 0.010689 0.008924 0.020828
78 0.012005 0.005145 0.040027
79 0.006377 0.001726 0.092602
80 0.015116 -0.003943 0.061599
81 0.008308 0.006150 0.049699
82 -0.007363 0.003353 0.052306
83 -0.012898 0.000337 0.060493
84 -0.005738 -0.003912 0.098269
85 0.003949 0.039624 0.059755
86 -0.003040 0.042483 0.058264
87 -0.014237 0.034869 0.048417
88 -0.011894 0.044853 0.048923
89 0.008240 0.042012 0.054879
90 0.011835 0.031832 0.047202
91 -0.012751 -0.016795 -0.134883
92 -0.005212 -0.019689 -0.131772
93 0.004285 -0.016991 -0.129108
94 0.014424 -0.021629 -0.142007
95 0.007591 -0.024679 -0.148464
96 -0.009748 -0.020877 -0.145511
97 0.002964 0.023494 0.172223
98 0.003167 0.019882 0.170907
99 -0.000695 0.022373 0.167262
100 0.000877 0.021248 0.167110
101 -0.001715 0.020310 0.170735
102 -0.002356 0.022498 0.173225
103 0.000748 -0.019118 0.025495
104 -0.000637 -0.020072 0.028307
105 -0.002557 -0.018283 0.029670
106 0.000527 -0.018680 0.028571
107 0.002154 -0.018234 0.028663
108 0.001331 -0.018645 0.026246
109 0.000410 -0.167361 -0.175359
110 -0.000381 -0.166192 -0.176337
111 -0.002165 -0.168388 -0.173145
112 -0.001848 -0.165638 -0.174351
113 0.000668 -0.165956 -0.174775
114 0.001323 -0.168255 -0.173776
115 -0.001395 0.067771 -0.204513
116 -0.000099 0.068353 -0.204005
117 0.001770 0.068085 -0.204571
118 0.000453 0.067071 -0.207979
119 -0.000679 0.065734 -0.208160
120 -0.002218 0.068550 -0.205024
121 -0.000276 0.066680 -0.341281
122 -0.000021 0.066564 -0.338818
123 -0.000451 0.067316 -0.336396
124 -0.000377 0.067532 -0.335828
125 0.000614 0.066175 -0.349516
126 0.000636 0.064945 -0.350830
127 -0.000020 -0.029771 -0.204795
128 0.000021 -0.030175 -0.207287
129 -0.000033 -0.030763 -0.209815
130 -0.000114 -0.030741 -0.209478
131 0.000070 -0.028754 -0.196478
132 0.000026 -0.028707 -0.195766
133 0.025836 -0.013522 -0.030076
134 -0.011324 -0.032055 0.031809
----------------------------------------
Tot 0.033581 0.141776 0.127508
----------------------------------------
Max 0.949106
Res 0.124122 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.180292 constrained
Stress-tensor-Voigt (kbar): -17.92 -18.44 -7.81 -0.03 -0.77 -0.08
(Free)E + p*V (eV/cell) -118041.5630
Target enthalpy (eV/cell) -118090.2718
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.735 1.745 1.730 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.858 -0.036 1.668 1.869 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.666 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.019 1.721 1.748 1.756 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.765 1.882 -0.042 1.671 1.792 1.708 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.795 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.807 -0.018 1.721 1.746 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.763 1.718 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.817 1.858 -0.044 1.777 1.732 1.774 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.756 1.741 1.748 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.816 1.858 -0.044 1.777 1.731 1.773 -0.108 -0.099 -0.106
0.006 0.007 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.764 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.775 1.730 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.785 1.861 -0.040 1.735 1.754 1.740 -0.095 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.771 1.740 1.780 -0.106 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.825 1.860 -0.046 1.772 1.740 1.780 -0.106 -0.101 -0.110
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.822 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.764 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.357 0.235 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.003 0.006 0.240 0.233 0.234
22 11.165 0.317 0.289 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.231 0.218
23 11.164 0.317 0.289 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.217
24 11.209 0.350 0.238 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.182 0.356 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.195 0.345 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.215 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.233
48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.502 0.035 0.207 0.245 0.207 0.114 0.072 0.114
0.145 0.111 0.067 0.108 0.144
134 2.071 0.502 0.035 0.206 0.245 0.205 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.145
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 376 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.46429637 0.42275250 0.38166815 1 1 O
0.50303268 0.92278452 0.38153576 1 2 O
0.99107207 0.17256986 0.38113012 1 3 O
0.97571469 0.67233593 0.38079786 1 4 O
0.64622589 0.15001611 0.38021204 1 5 O
0.65073065 0.66431356 0.38244180 1 6 O
0.81365793 0.41243269 0.38061622 1 7 O
0.79921409 0.93167766 0.38130397 1 8 O
0.16871436 0.43084447 0.38141157 1 9 O
0.15412685 0.91201504 0.38074414 1 10 O
0.31796949 0.16475645 0.38272100 1 11 O
0.32034531 0.64971444 0.38063907 1 12 O
0.64926727 0.32893953 0.37151190 2 13 Zn
0.66196145 0.80945423 0.36245917 2 14 Zn
0.98429989 0.33768260 0.36995116 2 15 Zn
0.98384782 0.83755774 0.36989747 2 16 Zn
0.30690899 0.30955851 0.36258039 2 17 Zn
0.31870050 0.82882467 0.37139930 2 18 Zn
0.45340702 0.08790607 0.36107430 2 19 Zn
0.51510574 0.58729126 0.36102765 2 20 Zn
0.15081080 0.07879159 0.37129396 2 21 Zn
0.12072637 0.59812835 0.36155287 2 22 Zn
0.84788069 0.09817894 0.36145140 2 23 Zn
0.81722482 0.57851583 0.37009377 2 24 Zn
0.64647992 0.33052969 0.32741432 1 25 O
0.65290711 0.83037627 0.32219027 1 26 O
0.98850378 0.33418782 0.32590274 1 27 O
0.98020781 0.83465873 0.32587346 1 28 O
0.31551732 0.33032587 0.32229707 1 29 O
0.32235475 0.83010087 0.32743179 1 30 O
0.48265336 0.08292906 0.32109818 1 31 O
0.48618757 0.58293341 0.32104659 1 32 O
0.15146767 0.08041854 0.32514665 1 33 O
0.15060907 0.58766645 0.32152590 1 34 O
0.81853885 0.08788653 0.32144406 1 35 O
0.81842390 0.58061206 0.32462769 1 36 O
0.81733315 0.41224024 0.31126111 2 37 Zn
0.81979475 0.91974327 0.30897490 2 38 Zn
0.14863128 0.41947847 0.30895460 2 39 Zn
0.15152766 0.91254871 0.31133104 2 40 Zn
0.48587845 0.41191523 0.30916352 2 41 Zn
0.48247475 0.91196659 0.30915409 2 42 Zn
0.65033973 0.17187446 0.30836248 2 43 Zn
0.66060946 0.66216558 0.30723601 2 44 Zn
0.30809245 0.16204247 0.30728968 2 45 Zn
0.31851738 0.67161422 0.30814447 2 46 Zn
0.99420838 0.17093247 0.30891514 2 47 Zn
0.97601004 0.67133761 0.30878532 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31866622 0.50311086 0.39202282 4 133 Al
0.64875888 0.00354433 0.39169236 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 64
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5758 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2725 -118090.2581 -118090.2581 0.0202 -4.2304
Dipole moment in unit cell = 0.0000 -0.0000 -4.6856 D
Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 2 -118090.2718 -118090.2715 -118090.2715 0.0017 -4.2261
Dipole moment in unit cell = 0.0000 -0.0000 -4.6666 D
Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 3 -118090.2720 -118090.2697 -118090.2697 0.0029 -4.2332
Dipole moment in unit cell = 0.0000 -0.0000 -4.5928 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 4 -118090.2722 -118090.2718 -118090.2718 0.0005 -4.2330
Dipole moment in unit cell = 0.0000 -0.0000 -4.5933 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 5 -118090.2723 -118090.2720 -118090.2720 0.0004 -4.2330
Dipole moment in unit cell = 0.0000 -0.0000 -4.6003 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2721
siesta: Atomic forces (eV/Ang):
1 0.019721 0.010707 -0.022092
2 0.079947 -0.000651 -0.014244
3 0.034276 -0.002126 0.037557
4 0.000246 0.006908 0.018897
5 0.002840 -0.020877 0.055828
6 0.007349 0.037194 -0.004831
7 0.014817 -0.011722 -0.010835
8 0.016720 -0.026136 -0.028979
9 -0.010234 0.019737 -0.012073
10 0.012143 -0.035578 0.012564
11 0.030227 0.022404 -0.020371
12 0.030373 0.002702 -0.027634
13 0.013751 -0.006494 -0.015652
14 -0.017867 0.016968 -0.063200
15 0.008629 -0.008517 0.006679
16 0.029714 0.002935 0.011601
17 -0.024446 -0.008119 -0.043497
18 0.025813 -0.006030 0.002407
19 -0.013491 -0.039996 -0.042409
20 -0.117335 0.010079 0.016916
21 0.040695 -0.019946 0.090969
22 0.013284 0.028058 0.028844
23 0.001629 0.017323 0.039947
24 0.008053 0.005325 -0.009900
25 -0.013585 0.012880 0.018973
26 0.025094 0.005503 -0.032666
27 0.018749 0.098256 -0.001990
28 -0.031586 0.074071 -0.013105
29 0.001272 0.007056 -0.050055
30 -0.006284 0.006544 -0.001394
31 0.031694 -0.014543 0.015389
32 -0.033719 -0.017703 0.023442
33 -0.020154 0.028301 0.022029
34 -0.057926 0.072713 -0.009519
35 0.063677 0.077628 0.007188
36 -0.050168 0.012646 0.038873
37 -0.021917 0.012776 0.026345
38 0.001464 -0.054240 0.004292
39 0.020040 -0.018339 0.030059
40 0.027187 0.001481 0.026813
41 0.008403 -0.016616 0.007497
42 0.009078 -0.006803 0.023370
43 -0.018604 -0.023842 -0.040742
44 -0.048243 0.004751 -0.002762
45 0.034600 0.012511 0.004483
46 -0.007488 0.027883 -0.012606
47 0.011255 0.044044 -0.010333
48 -0.097960 0.033438 0.015616
49 -0.071536 -0.074233 0.933304
50 -0.024725 -0.007830 0.266830
51 0.022458 0.002227 0.272270
52 0.075471 -0.074794 0.951020
53 0.030084 -0.060825 0.406757
54 -0.034608 -0.071192 0.403765
55 -0.043179 0.092101 0.572375
56 0.015329 0.037232 0.186326
57 0.088225 0.080832 0.590804
58 -0.075487 0.077038 0.568290
59 -0.022777 0.037243 0.192143
60 0.038615 0.087093 0.496393
61 0.036277 0.043936 -0.009092
62 0.068521 -0.084705 -0.089759
63 0.028109 0.015981 -0.046787
64 -0.008946 0.004529 -0.056606
65 -0.063579 -0.079383 -0.096374
66 -0.042013 0.033566 -0.022658
67 -0.020636 0.001503 -0.201840
68 -0.089012 0.035141 -0.262390
69 -0.065949 -0.016095 -0.177610
70 0.066243 0.002469 -0.182208
71 0.089678 0.017276 -0.255898
72 0.025116 0.017218 -0.203030
73 -0.007773 0.006413 0.037553
74 -0.009133 0.010600 0.026903
75 0.001318 0.006206 0.062557
76 0.002605 0.007523 0.069047
77 0.010880 0.009140 0.021016
78 0.012075 0.004887 0.039938
79 0.006393 0.001504 0.092655
80 0.015049 -0.003883 0.061539
81 0.008391 0.005993 0.049516
82 -0.007202 0.003315 0.052136
83 -0.013000 0.000202 0.060468
84 -0.005811 -0.004124 0.098082
85 0.003918 0.039763 0.059713
86 -0.003135 0.042518 0.058313
87 -0.014226 0.034977 0.048185
88 -0.011855 0.044888 0.048939
89 0.008261 0.042097 0.054747
90 0.011906 0.031865 0.047090
91 -0.012810 -0.016787 -0.134859
92 -0.005293 -0.019851 -0.131830
93 0.004359 -0.016914 -0.129020
94 0.014429 -0.021759 -0.141924
95 0.007576 -0.024666 -0.148460
96 -0.009673 -0.021050 -0.145481
97 0.002950 0.023447 0.172276
98 0.003143 0.019863 0.170895
99 -0.000684 0.022339 0.167290
100 0.000892 0.021229 0.167070
101 -0.001717 0.020269 0.170771
102 -0.002353 0.022489 0.173170
103 0.000714 -0.019127 0.025410
104 -0.000629 -0.020033 0.028276
105 -0.002550 -0.018270 0.029642
106 0.000514 -0.018605 0.028549
107 0.002181 -0.018235 0.028643
108 0.001353 -0.018574 0.026188
109 0.000413 -0.167412 -0.175338
110 -0.000363 -0.166222 -0.176271
111 -0.002174 -0.168446 -0.173115
112 -0.001865 -0.165669 -0.174301
113 0.000674 -0.166012 -0.174757
114 0.001318 -0.168295 -0.173688
115 -0.001409 0.067821 -0.204449
116 -0.000101 0.068368 -0.203932
117 0.001783 0.068141 -0.204520
118 0.000459 0.067079 -0.207907
119 -0.000675 0.065782 -0.208106
120 -0.002225 0.068572 -0.204973
121 -0.000271 0.066589 -0.341772
122 -0.000037 0.066483 -0.339332
123 -0.000447 0.067216 -0.336894
124 -0.000374 0.067452 -0.336340
125 0.000616 0.066085 -0.350015
126 0.000651 0.064858 -0.351355
127 -0.000020 -0.029686 -0.204170
128 0.000021 -0.030089 -0.206659
129 -0.000033 -0.030678 -0.209189
130 -0.000114 -0.030656 -0.208850
131 0.000070 -0.028669 -0.195853
132 0.000026 -0.028622 -0.195137
133 0.014667 -0.001613 -0.031489
134 -0.010476 -0.050779 0.027365
----------------------------------------
Tot 0.084588 0.242116 0.115669
----------------------------------------
Max 0.951020
Res 0.123691 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.117335 constrained
Stress-tensor-Voigt (kbar): -17.90 -18.41 -7.78 -0.03 -0.76 -0.08
(Free)E + p*V (eV/cell) -118041.6517
Target enthalpy (eV/cell) -118090.2721
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.737 1.744 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.735 1.745 1.730 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.859 -0.036 1.668 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.666 1.869 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.019 1.721 1.748 1.756 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.671 1.793 1.707 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.795 1.708 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.760 1.807 -0.018 1.721 1.745 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.763 1.718 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.817 1.858 -0.044 1.778 1.731 1.773 -0.108 -0.099 -0.106
0.006 0.007 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.763 1.716 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.775 1.730 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.786 1.861 -0.040 1.735 1.754 1.740 -0.096 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.824 1.860 -0.046 1.772 1.739 1.780 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.824 1.860 -0.046 1.772 1.740 1.779 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.758 1.743 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.760 1.750 1.757 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.755 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.756 1.770 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.771 1.760 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.764 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.304 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.220
17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.303 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.176 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.357 0.235 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.003 0.006 0.240 0.233 0.234
22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.231 0.218
23 11.164 0.317 0.289 1.972 1.979 1.969 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.209 0.231 0.217
24 11.209 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.183 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.370 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.369 0.217 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.235 0.235
45 11.195 0.344 0.237 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.215 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.233
48 11.212 0.384 0.215 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.175 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.502 0.035 0.207 0.245 0.207 0.114 0.072 0.114
0.145 0.111 0.067 0.108 0.144
134 2.071 0.502 0.035 0.206 0.245 0.206 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.145
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0060
* Maximum dynamic memory allocated = 377 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.46455195 0.42281416 0.38158628 1 1 O
0.50357608 0.92273537 0.38146888 1 2 O
0.99125946 0.17258211 0.38121039 1 3 O
0.97572428 0.67240637 0.38082955 1 4 O
0.64596062 0.14984999 0.38026459 1 5 O
0.65106739 0.66476943 0.38246471 1 6 O
0.81378954 0.41232277 0.38060810 1 7 O
0.79920279 0.93164472 0.38123307 1 8 O
0.16872720 0.43096497 0.38137856 1 9 O
0.15415256 0.91173695 0.38077000 1 10 O
0.31817862 0.16490847 0.38269298 1 11 O
0.32078382 0.64970955 0.38050935 1 12 O
0.64941036 0.32894561 0.37147928 2 13 Zn
0.66173209 0.80960346 0.36230770 2 14 Zn
0.98434160 0.33765858 0.36995032 2 15 Zn
0.98400836 0.83754994 0.36989474 2 16 Zn
0.30664868 0.30946477 0.36247127 2 17 Zn
0.31879889 0.82876104 0.37137345 2 18 Zn
0.45323233 0.08765422 0.36098590 2 19 Zn
0.51483312 0.58730473 0.36104366 2 20 Zn
0.15113847 0.07863200 0.37156436 2 21 Zn
0.12084834 0.59842734 0.36162157 2 22 Zn
0.84785976 0.09825017 0.36152565 2 23 Zn
0.81736620 0.57854238 0.37006814 2 24 Zn
0.64640663 0.33077278 0.32745266 1 25 O
0.65328693 0.83051373 0.32210672 1 26 O
0.98879019 0.33487758 0.32588937 1 27 O
0.97978720 0.83527701 0.32583289 1 28 O
0.31538489 0.33049042 0.32218595 1 29 O
0.32224798 0.83013690 0.32740488 1 30 O
0.48295644 0.08282649 0.32112866 1 31 O
0.48598373 0.58282042 0.32108061 1 32 O
0.15136401 0.08060545 0.32519766 1 33 O
0.15021439 0.58846966 0.32153100 1 34 O
0.81911303 0.08870943 0.32147825 1 35 O
0.81810536 0.58068035 0.32466437 1 36 O
0.81720251 0.41234293 0.31129216 2 37 Zn
0.81981892 0.92004731 0.30896818 2 38 Zn
0.14870868 0.42001582 0.30900496 2 39 Zn
0.15170942 0.91254321 0.31137499 2 40 Zn
0.48593668 0.41178362 0.30916853 2 41 Zn
0.48257514 0.91190622 0.30918633 2 42 Zn
0.65012964 0.17178031 0.30832691 2 43 Zn
0.66029725 0.66223094 0.30722436 2 44 Zn
0.30835913 0.16213477 0.30729650 2 45 Zn
0.31854635 0.67185596 0.30812674 2 46 Zn
0.99445557 0.17132468 0.30889254 2 47 Zn
0.97524423 0.67164730 0.30880347 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31889171 0.50317240 0.39190232 4 133 Al
0.64848637 0.00312854 0.39170606 4 134 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 -4.5788 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2802 -118090.2930 -118090.2930 0.0248 -4.2277
Dipole moment in unit cell = 0.0000 -0.0000 -4.6065 D
Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 2 -118090.2812 -118090.2783 -118090.2783 0.0057 -4.2353
Dipole moment in unit cell = 0.0000 -0.0000 -4.5994 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 3 -118090.2801 -118090.2821 -118090.2821 0.0057 -4.2346
Dipole moment in unit cell = 0.0000 -0.0000 -4.5843 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 4 -118090.2795 -118090.2793 -118090.2793 0.0008 -4.2329
Dipole moment in unit cell = 0.0000 -0.0000 -4.5839 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 5 -118090.2795 -118090.2793 -118090.2793 0.0008 -4.2329
Dipole moment in unit cell = 0.0000 -0.0000 -4.5884 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 6 -118090.2794 -118090.2791 -118090.2791 0.0003 -4.2334
Dipole moment in unit cell = 0.0000 -0.0000 -4.5854 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2793
siesta: Atomic forces (eV/Ang):
1 -0.009164 0.005034 -0.018178
2 -0.087186 -0.073269 -0.049240
3 0.034512 0.000819 0.036374
4 -0.002063 0.010635 0.025877
5 0.003186 -0.044266 0.049299
6 -0.053725 -0.003365 -0.071324
7 0.010558 0.020399 -0.008375
8 0.007743 -0.016979 -0.024103
9 0.014190 0.021132 -0.014109
10 0.049423 -0.026213 0.023468
11 0.054676 0.023195 -0.015909
12 0.019172 0.012252 -0.005013
13 0.003199 -0.031833 -0.003378
14 0.026179 -0.038237 -0.061898
15 0.013244 -0.018733 -0.000186
16 -0.036130 0.001564 -0.005145
17 0.004711 0.015819 -0.080911
18 0.024767 0.010473 0.026792
19 0.009862 0.018257 0.039135
20 0.024454 0.068854 0.050899
21 -0.028403 0.010044 0.031805
22 0.000733 -0.015566 -0.040200
23 0.002835 0.010204 0.021073
24 -0.028784 -0.002287 0.009747
25 -0.010872 -0.033001 0.002322
26 -0.016506 0.004473 -0.046003
27 0.004280 0.070486 0.010766
28 0.002767 0.034741 0.015696
29 0.009008 -0.003900 -0.009814
30 0.020340 0.020636 0.024276
31 0.001737 -0.016829 -0.033329
32 -0.026057 -0.001175 0.000793
33 0.027187 0.024205 0.013862
34 -0.044513 0.037104 0.000595
35 0.000111 0.009840 -0.011482
36 -0.054871 0.021464 0.034096
37 -0.003487 -0.018453 0.002587
38 0.004235 0.019994 -0.002691
39 0.014078 -0.014715 -0.004872
40 -0.021149 0.041506 0.005093
41 0.008509 0.023843 -0.007673
42 -0.002963 0.001567 -0.021815
43 0.054999 0.026294 -0.031602
44 -0.015093 -0.025667 0.008487
45 -0.030393 -0.026377 0.005415
46 -0.013566 -0.034221 -0.022417
47 0.015568 0.008428 0.000946
48 -0.027686 0.002369 0.005656
49 -0.076348 -0.073390 0.938937
50 -0.029684 -0.002381 0.262885
51 0.024475 0.006628 0.283220
52 0.079232 -0.075451 0.954975
53 0.033884 -0.061402 0.408636
54 -0.034165 -0.070265 0.419498
55 -0.047748 0.091011 0.570539
56 0.012352 0.037055 0.186022
57 0.088297 0.084582 0.580273
58 -0.083583 0.079986 0.572937
59 -0.015474 0.033699 0.197333
60 0.043761 0.088978 0.492925
61 0.042679 0.042823 -0.009240
62 0.072353 -0.086898 -0.091415
63 0.024092 0.013534 -0.053031
64 -0.010991 0.001778 -0.059032
65 -0.065472 -0.082040 -0.092720
66 -0.045546 0.029878 -0.017976
67 -0.026507 0.005476 -0.198460
68 -0.093178 0.037677 -0.263585
69 -0.062356 -0.013100 -0.174068
70 0.069766 0.002840 -0.179465
71 0.091521 0.022833 -0.257674
72 0.026839 0.019330 -0.204126
73 -0.008884 0.006911 0.038531
74 -0.010190 0.010700 0.026658
75 0.002091 0.006188 0.063905
76 0.002907 0.007737 0.069892
77 0.011355 0.009279 0.020312
78 0.012437 0.006034 0.038895
79 0.007354 0.001070 0.091813
80 0.016007 -0.003895 0.061190
81 0.007717 0.005945 0.047871
82 -0.007784 0.003751 0.051072
83 -0.013268 -0.000699 0.061299
84 -0.006070 -0.004126 0.098980
85 0.004505 0.040424 0.060160
86 -0.002768 0.042515 0.059020
87 -0.015018 0.035383 0.048146
88 -0.012585 0.044828 0.048842
89 0.008465 0.042284 0.053596
90 0.012283 0.031546 0.046622
91 -0.013151 -0.016812 -0.133926
92 -0.005523 -0.019827 -0.131336
93 0.005211 -0.016949 -0.128815
94 0.015120 -0.022108 -0.142009
95 0.007053 -0.024892 -0.148568
96 -0.010140 -0.021410 -0.145881
97 0.003140 0.023359 0.172196
98 0.003342 0.019890 0.170779
99 -0.000825 0.022222 0.167115
100 0.000792 0.021269 0.166821
101 -0.001767 0.020246 0.170974
102 -0.002461 0.022574 0.173258
103 0.000552 -0.019165 0.025307
104 -0.000793 -0.020000 0.028349
105 -0.002448 -0.018312 0.029682
106 0.000620 -0.018596 0.028678
107 0.002235 -0.018270 0.028376
108 0.001401 -0.018601 0.026054
109 0.000306 -0.167307 -0.175478
110 -0.000449 -0.166153 -0.176345
111 -0.002216 -0.168410 -0.173101
112 -0.001917 -0.165677 -0.174234
113 0.000822 -0.165912 -0.174864
114 0.001455 -0.168275 -0.173689
115 -0.001338 0.067846 -0.204357
116 -0.000010 0.068247 -0.203885
117 0.001839 0.068208 -0.204624
118 0.000491 0.066995 -0.208030
119 -0.000806 0.065806 -0.208091
120 -0.002344 0.068478 -0.204980
121 -0.000253 0.066686 -0.341102
122 -0.000016 0.066618 -0.338665
123 -0.000502 0.067303 -0.336241
124 -0.000413 0.067609 -0.335695
125 0.000625 0.066178 -0.349385
126 0.000677 0.064996 -0.350741
127 -0.000017 -0.029792 -0.204961
128 0.000022 -0.030191 -0.207455
129 -0.000036 -0.030789 -0.209980
130 -0.000117 -0.030761 -0.209646
131 0.000070 -0.028784 -0.196645
132 0.000028 -0.028732 -0.195934
133 0.000633 -0.052083 -0.000358
134 0.125502 0.067406 0.026167
----------------------------------------
Tot 0.104799 0.083728 -0.065676
----------------------------------------
Max 0.954975
Res 0.123892 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.125502 constrained
Stress-tensor-Voigt (kbar): -18.00 -18.36 -7.82 -0.07 -0.72 -0.06
(Free)E + p*V (eV/cell) -118041.5583
Target enthalpy (eV/cell) -118090.2793
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.758 1.812 -0.019 1.738 1.745 1.734 -0.096 -0.084 -0.100
0.006 0.005 0.003 0.006 0.008
3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.762 1.808 -0.018 1.720 1.748 1.755 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.764 1.882 -0.042 1.671 1.792 1.707 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.691 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.018 1.722 1.747 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.777 1.733 1.774 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.817 1.858 -0.044 1.777 1.732 1.773 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.784 1.862 -0.040 1.734 1.754 1.739 -0.095 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.771 1.739 1.779 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.792 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.358 0.235 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.233 0.234
22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.164 0.319 0.288 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.216
24 11.209 0.351 0.238 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.236
37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.181 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.357 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.188 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.215 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.213 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.068 0.500 0.035 0.206 0.245 0.206 0.114 0.072 0.114
0.145 0.110 0.067 0.109 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 378 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.46496089 0.42291283 0.38145529 1 1 O
0.50444553 0.92265673 0.38136187 1 2 O
0.99155929 0.17260171 0.38133881 1 3 O
0.97573962 0.67251908 0.38088025 1 4 O
0.64553618 0.14958420 0.38034868 1 5 O
0.65160618 0.66549883 0.38250136 1 6 O
0.81400010 0.41214690 0.38059512 1 7 O
0.79918472 0.93159201 0.38111963 1 8 O
0.16874775 0.43115776 0.38132575 1 9 O
0.15419370 0.91129200 0.38081139 1 10 O
0.31851322 0.16515171 0.38264816 1 11 O
0.32148545 0.64970174 0.38030180 1 12 O
0.64963929 0.32895534 0.37142708 2 13 Zn
0.66136511 0.80984224 0.36206533 2 14 Zn
0.98440833 0.33762013 0.36994898 2 15 Zn
0.98426522 0.83753747 0.36989039 2 16 Zn
0.30623218 0.30931479 0.36229667 2 17 Zn
0.31895632 0.82865923 0.37133210 2 18 Zn
0.45295283 0.08725125 0.36084447 2 19 Zn
0.51439694 0.58732629 0.36106926 2 20 Zn
0.15166275 0.07837664 0.37199700 2 21 Zn
0.12104348 0.59890571 0.36173150 2 22 Zn
0.84782627 0.09836415 0.36164445 2 23 Zn
0.81759241 0.57858486 0.37002714 2 24 Zn
0.64628937 0.33116173 0.32751400 1 25 O
0.65389464 0.83073367 0.32197303 1 26 O
0.98924845 0.33598119 0.32586799 1 27 O
0.97911423 0.83626625 0.32576797 1 28 O
0.31517300 0.33075370 0.32200815 1 29 O
0.32207715 0.83019454 0.32736182 1 30 O
0.48344136 0.08266238 0.32117742 1 31 O
0.48565758 0.58263963 0.32113504 1 32 O
0.15119817 0.08090449 0.32527927 1 33 O
0.14958290 0.58975479 0.32153915 1 34 O
0.82003173 0.09002607 0.32153296 1 35 O
0.81759571 0.58078961 0.32472304 1 36 O
0.81699348 0.41250725 0.31134185 2 37 Zn
0.81985757 0.92053378 0.30895742 2 38 Zn
0.14883253 0.42087558 0.30908553 2 39 Zn
0.15200024 0.91253441 0.31144531 2 40 Zn
0.48602985 0.41157305 0.30917655 2 41 Zn
0.48273577 0.91180963 0.30923791 2 42 Zn
0.64979350 0.17162967 0.30827000 2 43 Zn
0.65979770 0.66233553 0.30720572 2 44 Zn
0.30878582 0.16228246 0.30730742 2 45 Zn
0.31859271 0.67224275 0.30809836 2 46 Zn
0.99485107 0.17195222 0.30885637 2 47 Zn
0.97401892 0.67214281 0.30883250 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31925250 0.50327087 0.39170952 4 133 Al
0.64805035 0.00246327 0.39172799 4 134 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 -4.5230 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 -118090.2709 -118090.2933 -118090.2933 0.0228 -4.2273
Dipole moment in unit cell = 0.0000 -0.0000 -4.7146 D
Electric field for dipole correction = 0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 2 -118090.2734 -118090.2649 -118090.2649 0.0096 -4.2302
Dipole moment in unit cell = 0.0000 -0.0000 -4.6679 D
Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 3 -118090.2704 -118090.2717 -118090.2717 0.0063 -4.2344
Dipole moment in unit cell = 0.0000 -0.0000 -4.5388 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 4 -118090.2692 -118090.2682 -118090.2682 0.0012 -4.2290
Dipole moment in unit cell = 0.0000 -0.0000 -4.5341 D
Electric field for dipole correction = 0.000000 0.000000 0.001253 Ry/Bohr/e
siesta: 5 -118090.2692 -118090.2682 -118090.2682 0.0011 -4.2284
Dipole moment in unit cell = 0.0000 -0.0000 -4.5809 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 6 -118090.2686 -118090.2678 -118090.2678 0.0006 -4.2290
Dipole moment in unit cell = 0.0000 -0.0000 -4.5719 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 7 -118090.2687 -118090.2680 -118090.2680 0.0003 -4.2281
Dipole moment in unit cell = 0.0000 -0.0000 -4.5610 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2681
siesta: Atomic forces (eV/Ang):
1 -0.056643 -0.008462 -0.014374
2 -0.364713 -0.193465 -0.108418
3 0.033022 0.005711 0.036298
4 -0.006048 0.015711 0.036727
5 0.003557 -0.078028 0.036336
6 -0.150446 -0.062316 -0.178211
7 0.002280 0.070854 -0.005048
8 -0.006788 -0.002172 -0.015693
9 0.053868 0.023082 -0.018868
10 0.107788 -0.011781 0.041038
11 0.093571 0.024263 -0.009274
12 0.001724 0.030380 0.045125
13 -0.030533 -0.070988 0.016182
14 0.103458 -0.137017 -0.049987
15 0.024805 -0.038544 -0.011594
16 -0.133655 0.006599 -0.029710
17 0.042880 0.042478 -0.127056
18 0.019428 0.036403 0.023564
19 0.055777 0.104645 0.173920
20 0.249780 0.151551 0.107506
21 -0.133309 0.078157 -0.148817
22 -0.024151 -0.062327 -0.150254
23 0.015151 0.010044 -0.011408
24 -0.092506 -0.016364 0.041020
25 -0.007869 -0.101974 -0.025529
26 -0.081767 0.004299 -0.066661
27 -0.018816 0.012720 0.027417
28 0.062889 -0.043169 0.057536
29 0.021893 -0.020794 0.057705
30 0.063772 0.043621 0.064488
31 -0.045325 -0.020516 -0.112911
32 -0.011938 0.027612 -0.039405
33 0.101791 0.020441 0.001774
34 -0.020210 -0.018682 0.019009
35 -0.103993 -0.091531 -0.036248
36 -0.062183 0.036168 0.023844
37 0.031391 -0.042465 -0.021737
38 0.001170 0.103490 -0.014803
39 0.005848 -0.041901 -0.067238
40 -0.087195 0.100479 -0.034684
41 0.011583 0.089688 -0.032511
42 -0.016693 0.011476 -0.087911
43 0.170766 0.088970 -0.015684
44 0.018599 -0.064105 0.015224
45 -0.130428 -0.087304 0.007117
46 -0.031492 -0.132891 -0.033412
47 0.002551 -0.046904 0.048722
48 0.119479 -0.043616 -0.004414
49 -0.083611 -0.072106 0.948006
50 -0.037077 0.007127 0.256585
51 0.027358 0.014951 0.301033
52 0.084441 -0.076692 0.961630
53 0.039808 -0.062340 0.411425
54 -0.033160 -0.069207 0.444270
55 -0.054952 0.089323 0.568042
56 0.007791 0.037051 0.185104
57 0.089015 0.090038 0.564021
58 -0.096766 0.084869 0.581200
59 -0.004105 0.028336 0.205361
60 0.051743 0.091857 0.487950
61 0.052684 0.040876 -0.010006
62 0.078448 -0.090451 -0.094060
63 0.017553 0.009672 -0.063160
64 -0.014168 -0.002582 -0.062949
65 -0.068242 -0.086311 -0.087129
66 -0.051034 0.023736 -0.011310
67 -0.035717 0.011700 -0.192714
68 -0.099784 0.041980 -0.265579
69 -0.056731 -0.008576 -0.168286
70 0.075356 0.003158 -0.175196
71 0.094410 0.031851 -0.260587
72 0.029557 0.022761 -0.205576
73 -0.010538 0.007729 0.040037
74 -0.011907 0.011050 0.026303
75 0.003262 0.006223 0.066114
76 0.003421 0.008033 0.071265
77 0.012085 0.009729 0.019368
78 0.013016 0.007807 0.037213
79 0.008748 0.000278 0.090706
80 0.017474 -0.003981 0.060786
81 0.006716 0.005817 0.045303
82 -0.008675 0.004401 0.049522
83 -0.013624 -0.002169 0.062652
84 -0.006419 -0.004359 0.100622
85 0.005403 0.041490 0.060671
86 -0.002171 0.042498 0.059908
87 -0.016237 0.036052 0.047873
88 -0.013740 0.044714 0.048531
89 0.008797 0.042578 0.051694
90 0.012866 0.031006 0.045624
91 -0.013695 -0.016785 -0.132503
92 -0.005909 -0.019785 -0.130593
93 0.006590 -0.016992 -0.128529
94 0.016231 -0.022628 -0.142216
95 0.006199 -0.025294 -0.148757
96 -0.010865 -0.022022 -0.146513
97 0.003428 0.023215 0.172187
98 0.003629 0.019939 0.170637
99 -0.001017 0.022009 0.166909
100 0.000582 0.021314 0.166441
101 -0.001877 0.020170 0.171378
102 -0.002604 0.022750 0.173473
103 0.000259 -0.019207 0.025171
104 -0.001036 -0.019952 0.028541
105 -0.002272 -0.018314 0.029842
106 0.000795 -0.018527 0.028977
107 0.002347 -0.018335 0.027972
108 0.001485 -0.018637 0.025853
109 0.000138 -0.167178 -0.175718
110 -0.000591 -0.166084 -0.176469
111 -0.002287 -0.168405 -0.173108
112 -0.002017 -0.165749 -0.174144
113 0.001067 -0.165808 -0.175056
114 0.001690 -0.168290 -0.173702
115 -0.001219 0.067921 -0.204210
116 0.000136 0.068085 -0.203811
117 0.001943 0.068348 -0.204799
118 0.000550 0.066902 -0.208233
119 -0.001023 0.065881 -0.208063
120 -0.002555 0.068356 -0.205005
121 -0.000192 0.066747 -0.340537
122 0.000032 0.066751 -0.338127
123 -0.000566 0.067352 -0.335697
124 -0.000476 0.067745 -0.335165
125 0.000653 0.066227 -0.348870
126 0.000688 0.065114 -0.350253
127 -0.000012 -0.029877 -0.205604
128 0.000027 -0.030267 -0.208103
129 -0.000044 -0.030882 -0.210626
130 -0.000126 -0.030840 -0.210294
131 0.000072 -0.028883 -0.197292
132 0.000031 -0.028823 -0.196586
133 -0.022758 -0.134350 0.049086
134 0.350380 0.258632 0.032000
----------------------------------------
Tot 0.149228 -0.207014 -0.409149
----------------------------------------
Max 0.961630
Res 0.133553 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.364713 constrained
Stress-tensor-Voigt (kbar): -18.15 -18.26 -7.91 -0.11 -0.65 -0.02
(Free)E + p*V (eV/cell) -118041.3844
Target enthalpy (eV/cell) -118090.2681
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.735 1.745 1.731 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.765 1.813 -0.020 1.742 1.744 1.742 -0.097 -0.084 -0.102
0.006 0.005 0.003 0.006 0.008
3 6.783 1.858 -0.035 1.667 1.871 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.759 1.807 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.761 1.883 -0.042 1.670 1.789 1.707 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.074
0.007 0.006 0.004 0.006 0.005
8 6.767 1.817 -0.022 1.741 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.766 1.817 -0.022 1.739 1.746 1.741 -0.096 -0.085 -0.103
0.007 0.005 0.004 0.006 0.008
10 6.794 1.840 -0.030 1.691 1.930 1.642 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.672 1.796 1.711 -0.074 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.765 1.809 -0.019 1.724 1.749 1.755 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.786 1.858 -0.038 1.765 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.045 1.778 1.735 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.743 1.746 -0.100 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.777 1.733 1.774 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.788 1.858 -0.039 1.765 1.718 1.756 -0.101 -0.101 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.821 1.860 -0.045 1.776 1.732 1.778 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.775 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.781 1.862 -0.039 1.731 1.754 1.737 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.860 -0.045 1.771 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.007 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.777 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.792 1.860 -0.041 1.739 1.757 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.773 1.756 1.769 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 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 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.172 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.302 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.006 0.003 0.227 0.233 0.208
15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.221 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.168 0.304 0.298 1.981 1.968 1.969 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.225 0.233 0.207
18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.171 0.301 0.305 1.973 1.976 1.966 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.232 0.219
20 11.178 0.306 0.303 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.361 0.234 1.972 1.981 1.973 1.983 1.973 0.006
0.004 0.006 0.002 0.006 0.239 0.232 0.233
22 11.166 0.317 0.289 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.233 0.217
23 11.165 0.321 0.285 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.216
24 11.209 0.352 0.237 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.236
37 11.232 0.438 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.443 0.181 1.978 1.981 1.977 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.235 0.227 0.231
41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.367 0.219 1.978 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.229
43 11.189 0.374 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.342 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.236 0.235
45 11.198 0.347 0.236 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
46 11.186 0.368 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.214 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
48 11.213 0.386 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.231 0.229
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 0.231 0.232 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.071 0.502 0.035 0.206 0.245 0.205 0.114 0.072 0.116
0.145 0.110 0.067 0.109 0.144
134 2.064 0.497 0.036 0.207 0.245 0.206 0.114 0.072 0.112
0.144 0.110 0.067 0.109 0.144
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 379 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
0.46459814 0.42282531 0.38157149 1 1 O
0.50367428 0.92272649 0.38145679 1 2 O
0.99129332 0.17258432 0.38122489 1 3 O
0.97572601 0.67241910 0.38083528 1 4 O
0.64591268 0.14981997 0.38027409 1 5 O
0.65112824 0.66485181 0.38246884 1 6 O
0.81381332 0.41230291 0.38060664 1 7 O
0.79920075 0.93163877 0.38122026 1 8 O
0.16872952 0.43098674 0.38137260 1 9 O
0.15415720 0.91168670 0.38077468 1 10 O
0.31821641 0.16493594 0.38268792 1 11 O
0.32086306 0.64970867 0.38048591 1 12 O
0.64943621 0.32894671 0.37147338 2 13 Zn
0.66169064 0.80963043 0.36228032 2 14 Zn
0.98434914 0.33765423 0.36995017 2 15 Zn
0.98403737 0.83754853 0.36989425 2 16 Zn
0.30660164 0.30944783 0.36245155 2 17 Zn
0.31881667 0.82874954 0.37136878 2 18 Zn
0.45320076 0.08760870 0.36096993 2 19 Zn
0.51478386 0.58730717 0.36104655 2 20 Zn
0.15119768 0.07860316 0.37161322 2 21 Zn
0.12087038 0.59848137 0.36163399 2 22 Zn
0.84785597 0.09826304 0.36153907 2 23 Zn
0.81739175 0.57854718 0.37006351 2 24 Zn
0.64639339 0.33081671 0.32745959 1 25 O
0.65335556 0.83053857 0.32209162 1 26 O
0.98884195 0.33500222 0.32588696 1 27 O
0.97971119 0.83538873 0.32582555 1 28 O
0.31536096 0.33052016 0.32216587 1 29 O
0.32222869 0.83014341 0.32740002 1 30 O
0.48301120 0.08280796 0.32113416 1 31 O
0.48594690 0.58280000 0.32108676 1 32 O
0.15134528 0.08063922 0.32520688 1 33 O
0.15014307 0.58861480 0.32153192 1 34 O
0.81921679 0.08885813 0.32148443 1 35 O
0.81804780 0.58069269 0.32467099 1 36 O
0.81717890 0.41236149 0.31129777 2 37 Zn
0.81982328 0.92010226 0.30896696 2 38 Zn
0.14872267 0.42011292 0.30901406 2 39 Zn
0.15174227 0.91254222 0.31138293 2 40 Zn
0.48594720 0.41175984 0.30916944 2 41 Zn
0.48259328 0.91189531 0.30919215 2 42 Zn
0.65009168 0.17176330 0.30832048 2 43 Zn
0.66024083 0.66224276 0.30722226 2 44 Zn
0.30840732 0.16215145 0.30729773 2 45 Zn
0.31855159 0.67189965 0.30812353 2 46 Zn
0.99450023 0.17139556 0.30888845 2 47 Zn
0.97510584 0.67170326 0.30880675 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31893246 0.50318352 0.39188054 4 133 Al
0.64843712 0.00305341 0.39170854 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 67
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5832 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2814 -118090.2562 -118090.2562 0.0173 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.5927 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 2 -118090.2840 -118090.2774 -118090.2774 0.0089 -4.2255
Dipole moment in unit cell = 0.0000 -0.0000 -4.5894 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 3 -118090.2810 -118090.2717 -118090.2717 0.0054 -4.2246
Dipole moment in unit cell = 0.0000 -0.0000 -4.5803 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 4 -118090.2798 -118090.2776 -118090.2776 0.0012 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.5805 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 5 -118090.2797 -118090.2777 -118090.2777 0.0012 -4.2326
Dipole moment in unit cell = 0.0000 -0.0000 -4.5849 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 6 -118090.2796 -118090.2790 -118090.2790 0.0004 -4.2333
Dipole moment in unit cell = 0.0000 -0.0000 -4.5841 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2791
siesta: Atomic forces (eV/Ang):
1 -0.013628 0.002344 -0.017498
2 -0.120046 -0.085485 -0.054595
3 0.033358 0.000589 0.036589
4 -0.002628 0.011821 0.025664
5 0.002805 -0.048391 0.046916
6 -0.065902 -0.011344 -0.085838
7 0.008626 0.026682 -0.008409
8 0.005040 -0.016019 -0.023197
9 0.019620 0.021459 -0.015646
10 0.055810 -0.025432 0.026565
11 0.060680 0.022778 -0.013611
12 0.016522 0.014731 0.001434
13 0.000334 -0.036487 -0.000945
14 0.034193 -0.049089 -0.064135
15 0.014995 -0.021191 -0.000886
16 -0.046170 0.001687 -0.007613
17 0.008768 0.019348 -0.089903
18 0.025296 0.012488 0.025745
19 0.014656 0.028105 0.052156
20 0.051012 0.079840 0.057598
21 -0.040610 0.013105 0.013077
22 -0.003328 -0.020960 -0.053024
23 0.005398 0.011725 0.017778
24 -0.034989 -0.003949 0.014582
25 -0.009854 -0.042661 -0.001759
26 -0.024073 0.004492 -0.047930
27 0.001265 0.064068 0.011732
28 0.008984 0.026225 0.020847
29 0.011175 -0.005162 -0.001427
30 0.025913 0.022488 0.030154
31 -0.003637 -0.017155 -0.042581
32 -0.024886 0.001439 -0.004229
33 0.035080 0.024422 0.012462
34 -0.041140 0.029382 0.002663
35 -0.013886 -0.006611 -0.015145
36 -0.055962 0.024028 0.031387
37 -0.000365 -0.020250 -0.000092
38 0.003684 0.029612 -0.006066
39 0.013007 -0.012254 -0.013127
40 -0.029554 0.044997 -0.001643
41 0.008708 0.033420 -0.010134
42 -0.004108 0.003111 -0.029404
43 0.069763 0.035135 -0.027976
44 -0.012453 -0.031191 0.009298
45 -0.040895 -0.033863 0.005569
46 -0.021577 -0.047048 -0.022629
47 0.014906 0.004513 0.004761
48 -0.011393 -0.001647 0.004236
49 -0.076583 -0.073325 0.940878
50 -0.029293 -0.001033 0.262902
51 0.024601 0.008128 0.286105
52 0.078359 -0.076108 0.956548
53 0.034432 -0.061376 0.409180
54 -0.033750 -0.070542 0.421998
55 -0.048068 0.090883 0.569599
56 0.012510 0.037225 0.185730
57 0.088939 0.084985 0.578825
58 -0.085697 0.081105 0.574940
59 -0.014888 0.033770 0.197542
60 0.043952 0.089121 0.492192
61 0.043437 0.042515 -0.009504
62 0.072892 -0.087465 -0.092241
63 0.023332 0.013147 -0.053937
64 -0.011257 0.001442 -0.059586
65 -0.065402 -0.082669 -0.092332
66 -0.046043 0.029188 -0.017514
67 -0.027244 0.006051 -0.197519
68 -0.093727 0.038396 -0.263748
69 -0.061912 -0.012787 -0.173658
70 0.070371 0.002808 -0.179509
71 0.091730 0.023868 -0.258015
72 0.026936 0.019895 -0.204059
73 -0.008821 0.007100 0.038644
74 -0.010192 0.010869 0.026523
75 0.002208 0.006259 0.064022
76 0.002880 0.007636 0.069873
77 0.011185 0.009559 0.020304
78 0.012479 0.006271 0.038815
79 0.007259 0.000901 0.091852
80 0.015925 -0.004109 0.061090
81 0.007737 0.005965 0.047650
82 -0.007799 0.003841 0.050983
83 -0.013183 -0.000943 0.061379
84 -0.005964 -0.004317 0.099116
85 0.004594 0.040596 0.060193
86 -0.002726 0.042538 0.059040
87 -0.015118 0.035486 0.048081
88 -0.012691 0.044828 0.048819
89 0.008488 0.042307 0.053402
90 0.012333 0.031475 0.046523
91 -0.013200 -0.016789 -0.133823
92 -0.005572 -0.019814 -0.131256
93 0.005370 -0.016945 -0.128781
94 0.015256 -0.022184 -0.142026
95 0.006938 -0.024999 -0.148540
96 -0.010223 -0.021548 -0.145864
97 0.003168 0.023327 0.172230
98 0.003354 0.019897 0.170772
99 -0.000835 0.022157 0.167089
100 0.000771 0.021241 0.166726
101 -0.001794 0.020228 0.171054
102 -0.002459 0.022598 0.173300
103 0.000513 -0.019158 0.025271
104 -0.000821 -0.019978 0.028350
105 -0.002418 -0.018251 0.029719
106 0.000637 -0.018526 0.028756
107 0.002252 -0.018280 0.028284
108 0.001415 -0.018600 0.026009
109 0.000279 -0.167317 -0.175484
110 -0.000471 -0.166162 -0.176330
111 -0.002228 -0.168449 -0.173088
112 -0.001942 -0.165722 -0.174205
113 0.000862 -0.165935 -0.174866
114 0.001499 -0.168306 -0.173660
115 -0.001321 0.067899 -0.204306
116 0.000014 0.068251 -0.203831
117 0.001866 0.068262 -0.204617
118 0.000504 0.067011 -0.208024
119 -0.000850 0.065844 -0.208044
120 -0.002385 0.068486 -0.204963
121 -0.000236 0.066642 -0.341245
122 -0.000014 0.066591 -0.338817
123 -0.000510 0.067257 -0.336376
124 -0.000431 0.067584 -0.335836
125 0.000631 0.066133 -0.349511
126 0.000676 0.064968 -0.350878
127 -0.000015 -0.029768 -0.204775
128 0.000024 -0.030164 -0.207272
129 -0.000040 -0.030769 -0.209798
130 -0.000122 -0.030733 -0.209464
131 0.000071 -0.028765 -0.196463
132 0.000030 -0.028709 -0.195754
133 -0.002687 -0.061540 0.004892
134 0.151471 0.088873 0.027472
----------------------------------------
Tot 0.101765 0.047163 -0.115073
----------------------------------------
Max 0.956548
Res 0.124479 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.151471 constrained
Stress-tensor-Voigt (kbar): -18.03 -18.35 -7.82 -0.07 -0.71 -0.05
(Free)E + p*V (eV/cell) -118041.5378
Target enthalpy (eV/cell) -118090.2791
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.759 1.812 -0.019 1.738 1.745 1.735 -0.096 -0.084 -0.100
0.006 0.005 0.003 0.006 0.008
3 6.783 1.858 -0.035 1.668 1.870 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.869 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.720 1.748 1.755 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.764 1.882 -0.042 1.670 1.791 1.707 -0.073 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.693 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.767 1.817 -0.022 1.740 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.691 1.929 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.019 1.722 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.819 1.858 -0.044 1.777 1.733 1.774 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.818 1.858 -0.044 1.777 1.732 1.774 -0.108 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.101
0.006 0.006 0.006 0.007 0.006
31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.045 1.776 1.729 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.861 -0.039 1.733 1.754 1.739 -0.095 -0.106 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.822 1.860 -0.045 1.771 1.739 1.779 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.045 1.773 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.792 1.860 -0.040 1.739 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.755 1.770 -0.104 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.766 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.303 0.299 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.208
15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.190 0.366 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.168 0.303 0.298 1.981 1.969 1.969 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.234 0.207
18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.173 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.177 0.307 0.303 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.358 0.235 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.233 0.234
22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.164 0.319 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.216
24 11.209 0.351 0.238 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.236
37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.181 0.354 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.191 0.369 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.188 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.343 0.237 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.229 0.235 0.235
45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.215 0.387 0.214 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
48 11.213 0.385 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.227 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.231
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 11.161 0.320 0.242 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.068 0.500 0.035 0.207 0.245 0.206 0.114 0.072 0.114
0.145 0.110 0.067 0.109 0.144
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0071
* Maximum dynamic memory allocated = 380 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
0.46475249 0.42289603 0.38147232 1 1 O
0.50342909 0.92221421 0.38132455 1 2 O
0.99167941 0.17259905 0.38134682 1 3 O
0.97571848 0.67254974 0.38089768 1 4 O
0.64568109 0.14940004 0.38038311 1 5 O
0.65102976 0.66521831 0.38238125 1 6 O
0.81399128 0.41234511 0.38058832 1 7 O
0.79922187 0.93152047 0.38112415 1 8 O
0.16886511 0.43121697 0.38132169 1 9 O
0.15453273 0.91128673 0.38083275 1 10 O
0.31879494 0.16520298 0.38264430 1 11 O
0.32137912 0.64978440 0.38036584 1 12 O
0.64957276 0.32875349 0.37144153 2 13 Zn
0.66169040 0.80950301 0.36205646 2 14 Zn
0.98448273 0.33751611 0.36994826 2 15 Zn
0.98389754 0.83755041 0.36988202 2 16 Zn
0.30641224 0.30946524 0.36223473 2 17 Zn
0.31906838 0.82875784 0.37137722 2 18 Zn
0.45312890 0.08752529 0.36095317 2 19 Zn
0.51484886 0.58775514 0.36113480 2 20 Zn
0.15124991 0.07852465 0.37188392 2 21 Zn
0.12096402 0.59864802 0.36163114 2 22 Zn
0.84787029 0.09839391 0.36163144 2 23 Zn
0.81730431 0.57855059 0.37005796 2 24 Zn
0.64626249 0.33081253 0.32749337 1 25 O
0.65356090 0.83069223 0.32195219 1 26 O
0.98911903 0.33599965 0.32588931 1 27 O
0.97937254 0.83611267 0.32581393 1 28 O
0.31530688 0.33064663 0.32205964 1 29 O
0.32229151 0.83029987 0.32741306 1 30 O
0.48327309 0.08261805 0.32110867 1 31 O
0.48559868 0.58270168 0.32111335 1 32 O
0.15146874 0.08094799 0.32527064 1 33 O
0.14951321 0.58952971 0.32154009 1 34 O
0.81966889 0.08959531 0.32149731 1 35 O
0.81739617 0.58088786 0.32474535 1 36 O
0.81705385 0.41234758 0.31132684 2 37 Zn
0.81986918 0.92054940 0.30895293 2 38 Zn
0.14887728 0.42055102 0.30904469 2 39 Zn
0.15172699 0.91278238 0.31142214 2 40 Zn
0.48605674 0.41181840 0.30916126 2 41 Zn
0.48266176 0.91185555 0.30918507 2 42 Zn
0.65033348 0.17186640 0.30825150 2 43 Zn
0.65986906 0.66213411 0.30722313 2 44 Zn
0.30840043 0.16205355 0.30731123 2 45 Zn
0.31844297 0.67187027 0.30807811 2 46 Zn
0.99482634 0.17178870 0.30887327 2 47 Zn
0.97431453 0.67198528 0.30882918 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31912742 0.50290581 0.39177354 4 133 Al
0.64913469 0.00314728 0.39175634 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 68
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.4996 D
Electric field for dipole correction = 0.000000 0.000000 0.001244 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2856 -118090.2869 -118090.2869 0.0230 -4.2265
Dipole moment in unit cell = 0.0000 -0.0000 -4.8276 D
Electric field for dipole correction = 0.000000 0.000000 0.001334 Ry/Bohr/e
siesta: 2 -118090.2869 -118090.2805 -118090.2805 0.0071 -4.2250
Dipole moment in unit cell = 0.0000 -0.0000 -4.7369 D
Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 3 -118090.2847 -118090.2827 -118090.2827 0.0058 -4.2340
Dipole moment in unit cell = 0.0000 -0.0000 -4.5625 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 4 -118090.2844 -118090.2833 -118090.2833 0.0013 -4.2285
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: 5 -118090.2843 -118090.2833 -118090.2833 0.0013 -4.2322
Dipole moment in unit cell = 0.0000 -0.0000 -4.5827 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 6 -118090.2840 -118090.2834 -118090.2834 0.0008 -4.2261
Dipole moment in unit cell = 0.0000 -0.0000 -4.5801 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 7 -118090.2840 -118090.2835 -118090.2835 0.0004 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5723 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2837
siesta: Atomic forces (eV/Ang):
1 0.009467 -0.033281 -0.026349
2 0.093437 0.059386 -0.002663
3 -0.026135 0.009613 0.036856
4 -0.005281 -0.021444 0.003681
5 0.027004 0.083588 -0.004421
6 0.017767 0.006939 -0.014922
7 -0.009767 -0.006452 -0.008797
8 0.044821 -0.018299 -0.028578
9 -0.015631 -0.023604 -0.037887
10 -0.018037 0.030075 0.017523
11 -0.014307 0.067536 -0.003978
12 -0.002891 -0.075493 0.051220
13 -0.011431 0.007698 0.015507
14 0.021268 0.009667 -0.067592
15 0.009525 0.013074 -0.000876
16 0.007067 0.018210 0.000969
17 0.029657 -0.016491 -0.082766
18 0.032567 0.002359 0.004937
19 0.066201 -0.019192 0.042582
20 -0.015827 -0.022960 -0.038020
21 0.014774 0.002128 -0.079134
22 -0.030624 -0.007769 -0.019610
23 0.046064 0.018074 -0.049440
24 -0.011377 0.018570 0.028690
25 -0.002834 -0.050981 -0.009631
26 -0.021736 -0.001648 -0.053513
27 -0.008477 -0.016212 0.016978
28 0.024387 -0.026455 0.028477
29 0.014691 -0.004526 -0.019251
30 0.016066 0.002896 0.002846
31 -0.009118 0.022007 -0.041064
32 -0.003749 0.013827 0.009829
33 0.015919 0.019871 0.022313
34 -0.013637 -0.041900 -0.028506
35 -0.028024 -0.041936 0.016758
36 -0.015809 0.001900 0.018040
37 0.005151 0.008784 -0.009519
38 -0.011551 0.026053 -0.010507
39 0.011782 0.004915 -0.040633
40 -0.009385 0.011964 -0.008943
41 0.009772 0.032684 -0.010264
42 -0.031696 0.007570 -0.034723
43 0.025651 0.011531 -0.034657
44 -0.007994 -0.007173 -0.007409
45 -0.016582 -0.033051 -0.009949
46 -0.004700 -0.018329 -0.001790
47 -0.011285 -0.017099 0.049238
48 0.049752 -0.006727 0.004348
49 -0.080055 -0.074905 0.951235
50 -0.030157 0.007583 0.254833
51 0.025667 0.012318 0.294994
52 0.078104 -0.072016 0.959606
53 0.038642 -0.061979 0.405965
54 -0.033641 -0.069863 0.409937
55 -0.045175 0.093515 0.554862
56 0.010460 0.032873 0.183420
57 0.088915 0.090684 0.579696
58 -0.093639 0.082404 0.582435
59 -0.013394 0.033092 0.201454
60 0.045193 0.086654 0.477742
61 0.046744 0.038448 -0.013646
62 0.073261 -0.084826 -0.093522
63 0.017498 0.008080 -0.053021
64 -0.010306 0.002022 -0.062203
65 -0.062266 -0.086150 -0.092713
66 -0.049500 0.028659 -0.015806
67 -0.030221 0.004938 -0.194558
68 -0.093989 0.042506 -0.260886
69 -0.058604 -0.009068 -0.173881
70 0.072993 0.003244 -0.176845
71 0.090963 0.028097 -0.262567
72 0.025404 0.020457 -0.200294
73 -0.009170 0.008294 0.040189
74 -0.010656 0.009845 0.026306
75 0.003246 0.007188 0.064192
76 0.002785 0.007239 0.070009
77 0.010759 0.010128 0.019700
78 0.012422 0.006533 0.038404
79 0.007792 0.001079 0.091437
80 0.016058 -0.004329 0.060116
81 0.007094 0.005712 0.048281
82 -0.008208 0.004073 0.050032
83 -0.012987 -0.001521 0.062987
84 -0.005532 -0.004233 0.098374
85 0.005282 0.040341 0.059659
86 -0.002600 0.042801 0.059492
87 -0.015376 0.035371 0.048451
88 -0.012800 0.045197 0.048723
89 0.008042 0.041956 0.052196
90 0.012351 0.031773 0.046728
91 -0.012906 -0.016479 -0.133628
92 -0.005474 -0.020089 -0.130725
93 0.005631 -0.016370 -0.129251
94 0.015318 -0.023096 -0.141963
95 0.006358 -0.024575 -0.148847
96 -0.010381 -0.021959 -0.145368
97 0.003228 0.023403 0.172138
98 0.003411 0.019778 0.170539
99 -0.001002 0.022296 0.167186
100 0.000703 0.021186 0.166570
101 -0.001686 0.020345 0.171244
102 -0.002479 0.022504 0.173156
103 0.000460 -0.019346 0.025422
104 -0.000845 -0.019811 0.028345
105 -0.002305 -0.018432 0.029778
106 0.000697 -0.018474 0.028589
107 0.002202 -0.018397 0.028335
108 0.001393 -0.018535 0.025783
109 0.000177 -0.167410 -0.175562
110 -0.000509 -0.166002 -0.176336
111 -0.002165 -0.168553 -0.173098
112 -0.001918 -0.165553 -0.174181
113 0.000900 -0.165994 -0.175037
114 0.001510 -0.168111 -0.173657
115 -0.001270 0.067856 -0.204407
116 0.000083 0.068215 -0.203815
117 0.001828 0.068249 -0.204772
118 0.000464 0.066968 -0.208025
119 -0.000858 0.065778 -0.208070
120 -0.002409 0.068459 -0.204909
121 -0.000196 0.066738 -0.340807
122 -0.000009 0.066669 -0.338419
123 -0.000517 0.067343 -0.335929
124 -0.000434 0.067677 -0.335435
125 0.000615 0.066242 -0.349097
126 0.000672 0.065028 -0.350496
127 -0.000013 -0.029843 -0.205298
128 0.000024 -0.030232 -0.207801
129 -0.000039 -0.030839 -0.210321
130 -0.000120 -0.030798 -0.209992
131 0.000068 -0.028838 -0.196986
132 0.000028 -0.028778 -0.196283
133 0.006837 0.036796 0.015104
134 -0.115413 -0.154315 -0.023187
----------------------------------------
Tot 0.145962 -0.155190 -0.382605
----------------------------------------
Max 0.959606
Res 0.124162 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.154315 constrained
Stress-tensor-Voigt (kbar): -18.06 -18.25 -7.91 0.02 -0.63 0.01
(Free)E + p*V (eV/cell) -118041.5107
Target enthalpy (eV/cell) -118090.2837
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.737 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.754 1.811 -0.018 1.737 1.745 1.729 -0.095 -0.084 -0.098
0.006 0.005 0.003 0.006 0.007
3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.666 1.868 1.686 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
5 6.764 1.808 -0.019 1.724 1.747 1.755 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.765 1.882 -0.042 1.671 1.792 1.707 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.790 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.741 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.690 1.929 1.642 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.673 1.796 1.710 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.019 1.721 1.748 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.778 1.734 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.778 1.732 1.774 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.039 1.733 1.754 1.738 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.792 1.860 -0.041 1.740 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.756 1.769 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.006 0.003 0.226 0.233 0.208
15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.167 0.303 0.298 1.981 1.969 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.226 0.233 0.207
18 11.172 0.387 0.197 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.172 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.218
20 11.176 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.208 0.361 0.234 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.233
22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.164 0.320 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.209 0.351 0.237 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.356 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.189 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.341 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.389 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
48 11.213 0.387 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.234 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.501 0.035 0.207 0.245 0.205 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.069 0.502 0.035 0.207 0.245 0.207 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 381 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
0.46472028 0.42288127 0.38149301 1 1 O
0.50348026 0.92232113 0.38135215 1 2 O
0.99159884 0.17259597 0.38132137 1 3 O
0.97572005 0.67252247 0.38088466 1 4 O
0.64572942 0.14948768 0.38036036 1 5 O
0.65105031 0.66514182 0.38239954 1 6 O
0.81395414 0.41233630 0.38059214 1 7 O
0.79921746 0.93154516 0.38114421 1 8 O
0.16883681 0.43116892 0.38133232 1 9 O
0.15445435 0.91137020 0.38082063 1 10 O
0.31867420 0.16514725 0.38265340 1 11 O
0.32127141 0.64976860 0.38039090 1 12 O
0.64954426 0.32879382 0.37144818 2 13 Zn
0.66169045 0.80952960 0.36210319 2 14 Zn
0.98445485 0.33754494 0.36994866 2 15 Zn
0.98392672 0.83755002 0.36988457 2 16 Zn
0.30645177 0.30946161 0.36227998 2 17 Zn
0.31901585 0.82875611 0.37137546 2 18 Zn
0.45314390 0.08754270 0.36095667 2 19 Zn
0.51483530 0.58766165 0.36111638 2 20 Zn
0.15123901 0.07854103 0.37182742 2 21 Zn
0.12094448 0.59861324 0.36163174 2 22 Zn
0.84786730 0.09836660 0.36161216 2 23 Zn
0.81732256 0.57854988 0.37005912 2 24 Zn
0.64628981 0.33081340 0.32748632 1 25 O
0.65351804 0.83066016 0.32198129 1 26 O
0.98906120 0.33579148 0.32588882 1 27 O
0.97944322 0.83596158 0.32581636 1 28 O
0.31531817 0.33062023 0.32208181 1 29 O
0.32227840 0.83026722 0.32741034 1 30 O
0.48321843 0.08265768 0.32111399 1 31 O
0.48567136 0.58272220 0.32110780 1 32 O
0.15144298 0.08088355 0.32525733 1 33 O
0.14964467 0.58933877 0.32153838 1 34 O
0.81957453 0.08944146 0.32149462 1 35 O
0.81753217 0.58084713 0.32472983 1 36 O
0.81707995 0.41235048 0.31132077 2 37 Zn
0.81985960 0.92045608 0.30895586 2 38 Zn
0.14884501 0.42045958 0.30903829 2 39 Zn
0.15173018 0.91273226 0.31141396 2 40 Zn
0.48603388 0.41180617 0.30916297 2 41 Zn
0.48264747 0.91186385 0.30918655 2 42 Zn
0.65028302 0.17184488 0.30826590 2 43 Zn
0.65994665 0.66215678 0.30722295 2 44 Zn
0.30840187 0.16207398 0.30730841 2 45 Zn
0.31846564 0.67187641 0.30808759 2 46 Zn
0.99475828 0.17170665 0.30887644 2 47 Zn
0.97447968 0.67192642 0.30882450 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31908673 0.50296377 0.39179587 4 133 Al
0.64898910 0.00312769 0.39174636 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 69
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5875 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2844 -118090.2831 -118090.2831 0.0024 -4.2261
Dipole moment in unit cell = 0.0000 -0.0000 -4.5382 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 2 -118090.2848 -118090.2845 -118090.2845 0.0018 -4.2302
Dipole moment in unit cell = 0.0000 -0.0000 -4.5615 D
Electric field for dipole correction = 0.000000 0.000000 0.001261 Ry/Bohr/e
siesta: 3 -118090.2844 -118090.2838 -118090.2838 0.0010 -4.2280
Dipole moment in unit cell = 0.0000 -0.0000 -4.5798 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: 4 -118090.2842 -118090.2841 -118090.2841 0.0002 -4.2253
Dipole moment in unit cell = 0.0000 -0.0000 -4.5794 D
Electric field for dipole correction = 0.000000 0.000000 0.001266 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2841
siesta: Atomic forces (eV/Ang):
1 0.004959 -0.025494 -0.024707
2 0.051590 0.029187 -0.013927
3 -0.014759 0.007845 0.036795
4 -0.004618 -0.015272 0.007563
5 0.022536 0.057300 0.005827
6 0.001792 0.002678 -0.028635
7 -0.006454 -0.000622 -0.008409
8 0.036342 -0.018307 -0.028095
9 -0.007444 -0.014175 -0.033937
10 -0.003355 0.018907 0.019651
11 -0.000431 0.058308 -0.005924
12 -0.000235 -0.057873 0.040538
13 -0.010935 0.001177 0.012569
14 0.024767 -0.003489 -0.066600
15 0.010959 0.006873 -0.000910
16 -0.006140 0.014335 -0.000591
17 0.028298 -0.011907 -0.083008
18 0.032387 0.004882 0.006296
19 0.054224 -0.010719 0.045820
20 -0.003462 -0.002433 -0.016836
21 0.004064 0.007140 -0.060142
22 -0.025225 -0.010185 -0.025542
23 0.037442 0.017257 -0.037479
24 -0.016406 0.014237 0.025856
25 -0.004165 -0.049730 -0.009033
26 -0.023019 -0.001119 -0.053562
27 -0.006227 -0.000031 0.016029
28 0.021235 -0.015722 0.026708
29 0.014060 -0.004455 -0.016581
30 0.018557 0.006680 0.007309
31 -0.008159 0.014881 -0.041677
32 -0.007493 0.011612 0.007267
33 0.020577 0.020764 0.020654
34 -0.017876 -0.029178 -0.022884
35 -0.026023 -0.034766 0.010198
36 -0.024851 0.006868 0.020039
37 0.004899 0.003690 -0.007211
38 -0.008234 0.030061 -0.006229
39 0.013583 0.006262 -0.036014
40 -0.012871 0.015689 -0.007843
41 0.009208 0.032732 -0.009844
42 -0.023302 0.005475 -0.031964
43 0.034788 0.017043 -0.031522
44 -0.006702 -0.009737 -0.004659
45 -0.021219 -0.034277 -0.006360
46 -0.006132 -0.023810 -0.007295
47 -0.000033 -0.011853 0.044095
48 0.035081 -0.001082 0.005019
49 -0.079763 -0.074603 0.949322
50 -0.030242 0.006408 0.255897
51 0.025804 0.011863 0.292964
52 0.078563 -0.072584 0.959019
53 0.038180 -0.061686 0.406537
54 -0.033981 -0.069953 0.411980
55 -0.045869 0.092873 0.557358
56 0.010584 0.033301 0.183784
57 0.088923 0.089520 0.579277
58 -0.092384 0.081917 0.580790
59 -0.013574 0.032744 0.200492
60 0.045470 0.086874 0.480353
61 0.046108 0.039312 -0.012640
62 0.073357 -0.085285 -0.093409
63 0.018730 0.009247 -0.052986
64 -0.010632 0.002083 -0.061658
65 -0.063005 -0.085399 -0.092686
66 -0.048773 0.028881 -0.016013
67 -0.029721 0.005075 -0.194932
68 -0.094112 0.041554 -0.261374
69 -0.059303 -0.009918 -0.173740
70 0.072637 0.003029 -0.177154
71 0.091167 0.027166 -0.261686
72 0.025784 0.020259 -0.200642
73 -0.009194 0.008035 0.039850
74 -0.010557 0.010076 0.026262
75 0.003089 0.007038 0.064197
76 0.002836 0.007317 0.069919
77 0.010875 0.010031 0.019721
78 0.012492 0.006424 0.038407
79 0.007732 0.001030 0.091507
80 0.016098 -0.004266 0.060249
81 0.007216 0.005720 0.048058
82 -0.008166 0.004008 0.050140
83 -0.013082 -0.001466 0.062608
84 -0.005664 -0.004201 0.098550
85 0.005166 0.040399 0.059755
86 -0.002642 0.042787 0.059424
87 -0.015350 0.035378 0.048375
88 -0.012796 0.045137 0.048736
89 0.008147 0.042015 0.052370
90 0.012355 0.031728 0.046704
91 -0.012972 -0.016530 -0.133582
92 -0.005511 -0.020029 -0.130743
93 0.005594 -0.016468 -0.129065
94 0.015330 -0.022927 -0.141932
95 0.006464 -0.024651 -0.148732
96 -0.010350 -0.021895 -0.145433
97 0.003215 0.023380 0.172190
98 0.003406 0.019778 0.170611
99 -0.000978 0.022258 0.167188
100 0.000719 0.021164 0.166617
101 -0.001712 0.020308 0.171244
102 -0.002477 0.022492 0.173198
103 0.000473 -0.019285 0.025431
104 -0.000847 -0.019814 0.028362
105 -0.002329 -0.018367 0.029809
106 0.000685 -0.018440 0.028643
107 0.002216 -0.018346 0.028358
108 0.001404 -0.018511 0.025845
109 0.000196 -0.167408 -0.175508
110 -0.000502 -0.166045 -0.176292
111 -0.002176 -0.168559 -0.173057
112 -0.001927 -0.165599 -0.174143
113 0.000896 -0.166006 -0.174959
114 0.001514 -0.168164 -0.173614
115 -0.001282 0.067869 -0.204352
116 0.000070 0.068231 -0.203782
117 0.001840 0.068261 -0.204717
118 0.000473 0.066986 -0.207987
119 -0.000858 0.065798 -0.208035
120 -0.002411 0.068475 -0.204889
121 -0.000204 0.066655 -0.341255
122 -0.000013 0.066584 -0.338856
123 -0.000515 0.067267 -0.336382
124 -0.000433 0.067586 -0.335878
125 0.000623 0.066156 -0.349539
126 0.000669 0.064951 -0.350933
127 -0.000012 -0.029766 -0.204747
128 0.000024 -0.030157 -0.207249
129 -0.000040 -0.030764 -0.209769
130 -0.000121 -0.030723 -0.209439
131 0.000069 -0.028761 -0.196433
132 0.000029 -0.028704 -0.195731
133 0.004432 0.014638 0.013676
134 -0.060518 -0.104122 -0.010031
----------------------------------------
Tot 0.150234 -0.105693 -0.321390
----------------------------------------
Max 0.959019
Res 0.123570 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.104122 constrained
Stress-tensor-Voigt (kbar): -18.05 -18.27 -7.89 -0.00 -0.64 -0.00
(Free)E + p*V (eV/cell) -118041.5200
Target enthalpy (eV/cell) -118090.2841
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.736 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.755 1.811 -0.018 1.737 1.745 1.730 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
3 6.783 1.858 -0.036 1.668 1.870 1.687 -0.078 -0.138 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.666 1.868 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.019 1.723 1.747 1.755 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.765 1.882 -0.042 1.671 1.792 1.707 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.842 -0.030 1.692 1.924 1.639 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.741 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.740 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.793 1.841 -0.030 1.690 1.929 1.642 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.673 1.796 1.709 -0.074 -0.125 -0.083
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.019 1.721 1.748 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.820 1.858 -0.044 1.778 1.734 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.040 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.819 1.858 -0.044 1.778 1.732 1.774 -0.109 -0.099 -0.106
0.006 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.765 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.819 1.860 -0.045 1.776 1.731 1.777 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.044 1.775 1.730 1.776 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.039 1.733 1.754 1.738 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.792 1.860 -0.041 1.740 1.757 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.828 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.823 1.855 -0.042 1.765 1.755 1.771 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 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 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.169 0.302 0.299 1.981 1.968 1.968 1.981 1.970 0.005
0.007 0.008 0.006 0.003 0.226 0.233 0.208
15 11.192 0.368 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.167 0.303 0.298 1.981 1.969 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.226 0.233 0.207
18 11.172 0.387 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.172 0.302 0.305 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.233 0.219
20 11.176 0.304 0.304 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.207 0.360 0.234 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.233
22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.164 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.209 0.351 0.237 1.973 1.979 1.975 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.233 0.439 0.183 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.234 0.227 0.232
38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.356 0.223 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.368 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.189 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.189 0.373 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.342 0.238 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.196 0.345 0.237 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.216 0.388 0.213 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.234
48 11.213 0.386 0.214 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.176 0.329 0.238 1.976 1.980 1.973 1.981 1.976 0.005
0.004 0.006 0.004 0.005 0.232 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.183 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.233 0.230
72 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.070 0.502 0.035 0.207 0.245 0.205 0.114 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.068 0.502 0.035 0.207 0.245 0.207 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0056
* Maximum dynamic memory allocated = 381 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
0.46484625 0.42274812 0.38139795 1 1 O
0.50374628 0.92223018 0.38125549 1 2 O
0.99170101 0.17265753 0.38144840 1 3 O
0.97567960 0.67249252 0.38093183 1 4 O
0.64577538 0.14963967 0.38043110 1 5 O
0.65100879 0.66536681 0.38230479 1 6 O
0.81400398 0.41235589 0.38056850 1 7 O
0.79951423 0.93135414 0.38104551 1 8 O
0.16885498 0.43120261 0.38124989 1 9 O
0.15463996 0.91127285 0.38088450 1 10 O
0.31899728 0.16569373 0.38261941 1 11 O
0.32156078 0.64941848 0.38038730 1 12 O
0.64953560 0.32869277 0.37145009 2 13 Zn
0.66188444 0.80943401 0.36187146 2 14 Zn
0.98461614 0.33751366 0.36994614 2 15 Zn
0.98379969 0.83764838 0.36987673 2 16 Zn
0.30656670 0.30939061 0.36202627 2 17 Zn
0.31941174 0.82879393 0.37139018 2 18 Zn
0.45352836 0.08742287 0.36101972 2 19 Zn
0.51484485 0.58789792 0.36113954 2 20 Zn
0.15130033 0.07854520 0.37188499 2 21 Zn
0.12079960 0.59863814 0.36158971 2 22 Zn
0.84816886 0.09855759 0.36160497 2 23 Zn
0.81714463 0.57864844 0.37009691 2 24 Zn
0.64618329 0.33047346 0.32749109 1 25 O
0.65345348 0.83073927 0.32181784 1 26 O
0.98916875 0.33635411 0.32591552 1 27 O
0.97941856 0.83626337 0.32585207 1 28 O
0.31539785 0.33066136 0.32199562 1 29 O
0.32245930 0.83040085 0.32742926 1 30 O
0.48330226 0.08265153 0.32103365 1 31 O
0.48541613 0.58274554 0.32113431 1 32 O
0.15167393 0.08119874 0.32532601 1 33 O
0.14914913 0.58965698 0.32150678 1 34 O
0.81962567 0.08962144 0.32151803 1 35 O
0.81696968 0.58100388 0.32480350 1 36 O
0.81704778 0.41236768 0.31132576 2 37 Zn
0.81982096 0.92091245 0.30893809 2 38 Zn
0.14903873 0.42074930 0.30899858 2 39 Zn
0.15162067 0.91297428 0.31142367 2 40 Zn
0.48616786 0.41206140 0.30914278 2 41 Zn
0.48250346 0.91187857 0.30913196 2 42 Zn
0.65069214 0.17201875 0.30817708 2 43 Zn
0.65968433 0.66202938 0.30721606 2 44 Zn
0.30823166 0.16178606 0.30730596 2 45 Zn
0.31835628 0.67169820 0.30805041 2 46 Zn
0.99494204 0.17184803 0.30893765 2 47 Zn
0.97430813 0.67207822 0.30884510 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31923149 0.50290643 0.39175713 4 133 Al
0.64890837 0.00247386 0.39175746 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 70
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5556 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2885 -118090.2848 -118090.2848 0.0206 -4.2279
Dipole moment in unit cell = 0.0000 -0.0000 -4.7843 D
Electric field for dipole correction = 0.000000 0.000000 0.001322 Ry/Bohr/e
siesta: 2 -118090.2888 -118090.2848 -118090.2848 0.0044 -4.2278
Dipole moment in unit cell = 0.0000 -0.0000 -4.6893 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 3 -118090.2871 -118090.2852 -118090.2852 0.0081 -4.2255
Dipole moment in unit cell = 0.0000 -0.0000 -4.5913 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 4 -118090.2875 -118090.2867 -118090.2867 0.0020 -4.2322
Dipole moment in unit cell = 0.0000 -0.0000 -4.5873 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 5 -118090.2875 -118090.2868 -118090.2868 0.0017 -4.2317
Dipole moment in unit cell = 0.0000 -0.0000 -4.6145 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: 6 -118090.2872 -118090.2869 -118090.2869 0.0004 -4.2302
Dipole moment in unit cell = 0.0000 -0.0000 -4.6133 D
Electric field for dipole correction = 0.000000 0.000000 0.001275 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2871
siesta: Atomic forces (eV/Ang):
1 -0.013028 -0.007789 -0.025582
2 -0.010229 -0.014375 -0.022034
3 -0.021065 -0.006434 0.025492
4 0.009620 -0.000050 -0.011375
5 0.034400 -0.108499 0.031905
6 0.022212 0.052536 0.013309
7 -0.008729 -0.007521 -0.013425
8 -0.025630 0.008929 -0.023616
9 0.015649 -0.009014 -0.043784
10 -0.002113 0.022310 0.000844
11 -0.032460 0.020915 -0.022981
12 -0.005544 0.040275 0.015044
13 -0.006526 0.024685 0.021549
14 0.017240 0.007472 -0.043808
15 -0.007432 0.020215 0.014046
16 0.039729 -0.015110 0.023578
17 0.015817 0.003324 -0.039708
18 -0.020340 -0.013728 -0.005347
19 0.013828 0.042515 -0.033090
20 -0.036159 -0.069090 -0.042409
21 0.032516 0.016476 -0.052990
22 -0.021942 -0.018632 0.027623
23 -0.011436 -0.008510 0.016893
24 0.027990 -0.019687 0.017988
25 0.001653 -0.001908 -0.027955
26 -0.007663 0.004551 -0.038513
27 0.002186 -0.048515 -0.007481
28 0.007686 -0.024403 0.001731
29 0.009635 0.007810 -0.085302
30 -0.008027 -0.022820 -0.006037
31 -0.002219 0.027616 0.012934
32 -0.000229 0.019059 -0.001919
33 -0.027771 -0.012424 0.029970
34 0.022392 -0.044835 -0.030246
35 -0.004026 -0.026854 0.003659
36 0.029359 -0.004070 -0.004460
37 -0.007939 0.017133 0.008729
38 -0.000833 -0.058364 -0.005957
39 0.003519 -0.035573 -0.018444
40 0.013986 -0.018639 0.001751
41 0.005751 -0.029259 0.012932
42 -0.018441 0.015754 -0.002753
43 -0.051496 -0.028763 -0.024102
44 -0.002544 0.020925 -0.009321
45 0.042055 0.045917 -0.017091
46 -0.006825 0.036327 0.016411
47 -0.031921 -0.002281 0.009748
48 0.008750 -0.024755 0.004509
49 -0.080088 -0.074770 0.951824
50 -0.026888 0.011288 0.248757
51 0.026198 0.015082 0.278758
52 0.077550 -0.069386 0.965738
53 0.039984 -0.057732 0.396892
54 -0.036318 -0.070979 0.382320
55 -0.039465 0.093361 0.529059
56 0.007775 0.029616 0.175676
57 0.089845 0.090127 0.599098
58 -0.094417 0.083460 0.585562
59 -0.016950 0.032109 0.194356
60 0.044014 0.085335 0.471073
61 0.049527 0.038458 -0.017563
62 0.072746 -0.082944 -0.092557
63 0.014407 0.008029 -0.049505
64 -0.007037 0.002191 -0.066215
65 -0.061974 -0.082223 -0.095180
66 -0.052770 0.029882 -0.018753
67 -0.028762 0.000434 -0.192310
68 -0.091719 0.044147 -0.261878
69 -0.059521 -0.011502 -0.172962
70 0.070833 0.001518 -0.177027
71 0.090596 0.029578 -0.264075
72 0.024826 0.019119 -0.196929
73 -0.009189 0.008445 0.039876
74 -0.010504 0.009555 0.025780
75 0.003766 0.007413 0.063794
76 0.002185 0.007267 0.069744
77 0.010408 0.009568 0.018964
78 0.012672 0.006533 0.038999
79 0.007697 0.001503 0.091605
80 0.015385 -0.004830 0.060823
81 0.007254 0.006060 0.048649
82 -0.007809 0.004242 0.050456
83 -0.012989 -0.001645 0.063424
84 -0.005274 -0.004199 0.098026
85 0.005376 0.040034 0.059890
86 -0.002976 0.042765 0.059564
87 -0.015440 0.035133 0.048969
88 -0.012516 0.045074 0.048183
89 0.008015 0.041655 0.051877
90 0.012430 0.031807 0.047078
91 -0.012844 -0.016641 -0.133888
92 -0.005608 -0.019672 -0.131019
93 0.005634 -0.016108 -0.129292
94 0.015123 -0.022975 -0.141923
95 0.006280 -0.024467 -0.148880
96 -0.010040 -0.021747 -0.145108
97 0.003216 0.023426 0.172084
98 0.003341 0.019784 0.170592
99 -0.001008 0.022344 0.167125
100 0.000805 0.021148 0.166597
101 -0.001673 0.020399 0.171175
102 -0.002507 0.022472 0.173090
103 0.000463 -0.019341 0.025436
104 -0.000800 -0.019805 0.028286
105 -0.002310 -0.018392 0.029807
106 0.000640 -0.018464 0.028662
107 0.002210 -0.018334 0.028424
108 0.001415 -0.018573 0.025753
109 0.000180 -0.167436 -0.175475
110 -0.000457 -0.166050 -0.176283
111 -0.002177 -0.168599 -0.172996
112 -0.001930 -0.165582 -0.174190
113 0.000909 -0.166052 -0.174955
114 0.001474 -0.168157 -0.173580
115 -0.001297 0.067844 -0.204383
116 0.000069 0.068297 -0.203782
117 0.001833 0.068253 -0.204751
118 0.000486 0.067002 -0.207948
119 -0.000839 0.065771 -0.208039
120 -0.002422 0.068532 -0.204911
121 -0.000202 0.066651 -0.341303
122 -0.000012 0.066578 -0.338898
123 -0.000516 0.067275 -0.336430
124 -0.000423 0.067571 -0.335928
125 0.000623 0.066174 -0.349579
126 0.000670 0.064918 -0.350982
127 -0.000012 -0.029763 -0.204710
128 0.000023 -0.030154 -0.207213
129 -0.000040 -0.030760 -0.209734
130 -0.000119 -0.030721 -0.209401
131 0.000069 -0.028755 -0.196398
132 0.000029 -0.028701 -0.195693
133 -0.012483 -0.098494 0.005338
134 0.064375 0.064591 -0.055789
----------------------------------------
Tot 0.054435 -0.291288 -0.440315
----------------------------------------
Max 0.965738
Res 0.123319 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.108499 constrained
Stress-tensor-Voigt (kbar): -18.01 -18.13 -7.98 0.00 -0.63 -0.04
(Free)E + p*V (eV/cell) -118041.6264
Target enthalpy (eV/cell) -118090.2871
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.018 1.736 1.744 1.732 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.668 1.867 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.759 1.807 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.793 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.790 1.842 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.741 1.746 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.767 1.816 -0.022 1.740 1.745 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.690 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.764 1.809 -0.019 1.724 1.748 1.754 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.045 1.778 1.734 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.778 1.733 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.040 1.733 1.754 1.738 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.046 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.300 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.006 0.003 0.226 0.233 0.208
15 11.192 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
17 11.167 0.302 0.299 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.226 0.233 0.207
18 11.173 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.303 0.304 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.234 0.219
20 11.175 0.302 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.234
22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.165 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.352 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.237 0.445 0.180 1.978 1.981 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.367 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.189 0.365 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
43 11.188 0.371 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.340 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.196 0.344 0.238 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.218 0.390 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.501 0.035 0.207 0.245 0.206 0.113 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.071 0.505 0.035 0.208 0.245 0.206 0.114 0.071 0.114
0.145 0.110 0.067 0.108 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 382 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
0.46482820 0.42276720 0.38141157 1 1 O
0.50370816 0.92224321 0.38126934 1 2 O
0.99168637 0.17264871 0.38143020 1 3 O
0.97568540 0.67249681 0.38092507 1 4 O
0.64576879 0.14961789 0.38042096 1 5 O
0.65101474 0.66533457 0.38231837 1 6 O
0.81399684 0.41235308 0.38057189 1 7 O
0.79947171 0.93138152 0.38105966 1 8 O
0.16885237 0.43119778 0.38126170 1 9 O
0.15461337 0.91128680 0.38087535 1 10 O
0.31895098 0.16561542 0.38262428 1 11 O
0.32151931 0.64946865 0.38038782 1 12 O
0.64953684 0.32870725 0.37144982 2 13 Zn
0.66185664 0.80944771 0.36190467 2 14 Zn
0.98459303 0.33751814 0.36994650 2 15 Zn
0.98381789 0.83763428 0.36987786 2 16 Zn
0.30655023 0.30940078 0.36206262 2 17 Zn
0.31935501 0.82878851 0.37138807 2 18 Zn
0.45347327 0.08744004 0.36101069 2 19 Zn
0.51484348 0.58786406 0.36113622 2 20 Zn
0.15129155 0.07854460 0.37187675 2 21 Zn
0.12082036 0.59863457 0.36159573 2 22 Zn
0.84812565 0.09853022 0.36160600 2 23 Zn
0.81717013 0.57863432 0.37009150 2 24 Zn
0.64619856 0.33052217 0.32749041 1 25 O
0.65346273 0.83072793 0.32184126 1 26 O
0.98915334 0.33627349 0.32591169 1 27 O
0.97942210 0.83622013 0.32584695 1 28 O
0.31538644 0.33065547 0.32200797 1 29 O
0.32243337 0.83038170 0.32742655 1 30 O
0.48329025 0.08265241 0.32104516 1 31 O
0.48545271 0.58274220 0.32113051 1 32 O
0.15164083 0.08115357 0.32531617 1 33 O
0.14922014 0.58961138 0.32151131 1 34 O
0.81961834 0.08959565 0.32151467 1 35 O
0.81705028 0.58098142 0.32479295 1 36 O
0.81705239 0.41236521 0.31132505 2 37 Zn
0.81982650 0.92084706 0.30894063 2 38 Zn
0.14901097 0.42070779 0.30900427 2 39 Zn
0.15163636 0.91293960 0.31142228 2 40 Zn
0.48614866 0.41202483 0.30914567 2 41 Zn
0.48252410 0.91187646 0.30913978 2 42 Zn
0.65063351 0.17199383 0.30818981 2 43 Zn
0.65972192 0.66204764 0.30721705 2 44 Zn
0.30825605 0.16182732 0.30730631 2 45 Zn
0.31837195 0.67172374 0.30805573 2 46 Zn
0.99491571 0.17182777 0.30892888 2 47 Zn
0.97433271 0.67205647 0.30884215 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31921075 0.50291464 0.39176268 4 133 Al
0.64891994 0.00256755 0.39175587 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 71
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.6161 D
Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2874 -118090.2874 -118090.2874 0.0014 -4.2298
Dipole moment in unit cell = 0.0000 -0.0000 -4.5561 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 2 -118090.2878 -118090.2877 -118090.2877 0.0009 -4.2273
Dipole moment in unit cell = 0.0000 -0.0000 -4.5886 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 3 -118090.2874 -118090.2874 -118090.2874 0.0006 -4.2312
Dipole moment in unit cell = 0.0000 -0.0000 -4.6067 D
Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 4 -118090.2873 -118090.2873 -118090.2873 0.0002 -4.2334
Dipole moment in unit cell = 0.0000 -0.0000 -4.6058 D
Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2874
siesta: Atomic forces (eV/Ang):
1 -0.011204 -0.009283 -0.025851
2 0.000018 -0.008579 -0.021324
3 -0.020009 -0.004547 0.026203
4 0.007916 -0.002002 -0.009272
5 0.033443 -0.086495 0.027825
6 0.019253 0.046380 0.007793
7 -0.008662 -0.006253 -0.012804
8 -0.014234 0.006274 -0.024571
9 0.013127 -0.009800 -0.042872
10 -0.001576 0.021000 0.003279
11 -0.028227 0.024527 -0.021182
12 -0.005268 0.026385 0.018649
13 -0.008257 0.020458 0.020648
14 0.021665 0.004601 -0.049014
15 -0.005209 0.018042 0.012714
16 0.034409 -0.010886 0.021271
17 0.021026 -0.001093 -0.049156
18 -0.012254 -0.011915 0.001521
19 0.018712 0.035965 -0.025265
20 -0.032022 -0.059816 -0.039689
21 0.031423 0.017477 -0.052298
22 -0.023819 -0.018997 0.020870
23 0.001528 -0.000774 0.008381
24 0.019841 -0.013335 0.020588
25 0.000737 -0.007009 -0.026114
26 -0.009527 0.003536 -0.041100
27 0.001741 -0.042218 -0.004701
28 0.008944 -0.023949 0.004227
29 0.009848 0.006959 -0.077446
30 -0.004814 -0.019481 -0.004826
31 -0.002954 0.025837 0.006899
32 -0.000699 0.017787 -0.000556
33 -0.021366 -0.008587 0.028179
34 0.018287 -0.043011 -0.029236
35 -0.006875 -0.027546 0.003576
36 0.021677 -0.002167 -0.002648
37 -0.006091 0.015448 0.007101
38 -0.002152 -0.043625 -0.007663
39 0.005042 -0.027944 -0.018537
40 0.009969 -0.013762 0.001004
41 0.009005 -0.018109 0.010357
42 -0.023592 0.016350 -0.007531
43 -0.042461 -0.024508 -0.023269
44 -0.002348 0.017827 -0.007731
45 0.033400 0.038808 -0.014963
46 -0.006829 0.029806 0.015535
47 -0.028492 -0.003689 0.010820
48 0.010622 -0.012047 0.007704
49 -0.080425 -0.074555 0.951622
50 -0.027199 0.010843 0.249300
51 0.026500 0.014949 0.280146
52 0.077929 -0.069676 0.964926
53 0.040014 -0.057715 0.398133
54 -0.036329 -0.070752 0.385376
55 -0.040196 0.093033 0.532017
56 0.007978 0.029544 0.176629
57 0.089633 0.089934 0.596979
58 -0.094516 0.083226 0.584924
59 -0.016583 0.031835 0.194731
60 0.044442 0.085257 0.472144
61 0.049069 0.038642 -0.016988
62 0.072954 -0.083312 -0.092897
63 0.015101 0.008319 -0.049400
64 -0.007573 0.002255 -0.065767
65 -0.062204 -0.082596 -0.095162
66 -0.052248 0.029774 -0.018328
67 -0.028949 0.000981 -0.192466
68 -0.092152 0.043757 -0.261780
69 -0.059574 -0.011339 -0.173178
70 0.071171 0.001639 -0.177099
71 0.090740 0.029163 -0.263775
72 0.025006 0.019236 -0.196913
73 -0.009368 0.008316 0.039911
74 -0.010446 0.009733 0.025839
75 0.003727 0.007386 0.064049
76 0.002215 0.007331 0.069799
77 0.010588 0.009641 0.019047
78 0.012683 0.006491 0.038958
79 0.007769 0.001428 0.091693
80 0.015555 -0.004747 0.060821
81 0.007288 0.006016 0.048530
82 -0.007914 0.004090 0.050432
83 -0.013116 -0.001702 0.063310
84 -0.005368 -0.004139 0.098276
85 0.005346 0.040083 0.059933
86 -0.002925 0.042759 0.059501
87 -0.015463 0.035144 0.048807
88 -0.012574 0.045066 0.048195
89 0.008071 0.041711 0.051801
90 0.012416 0.031781 0.046963
91 -0.012869 -0.016619 -0.133867
92 -0.005607 -0.019687 -0.130952
93 0.005625 -0.016160 -0.129221
94 0.015157 -0.022948 -0.141960
95 0.006322 -0.024462 -0.148872
96 -0.010080 -0.021771 -0.145247
97 0.003209 0.023420 0.172140
98 0.003357 0.019773 0.170661
99 -0.000985 0.022330 0.167187
100 0.000790 0.021152 0.166677
101 -0.001691 0.020366 0.171255
102 -0.002492 0.022469 0.173153
103 0.000470 -0.019314 0.025489
104 -0.000803 -0.019801 0.028348
105 -0.002304 -0.018400 0.029855
106 0.000652 -0.018454 0.028673
107 0.002203 -0.018334 0.028459
108 0.001409 -0.018566 0.025813
109 0.000183 -0.167403 -0.175494
110 -0.000465 -0.166017 -0.176295
111 -0.002179 -0.168567 -0.173023
112 -0.001927 -0.165557 -0.174202
113 0.000908 -0.166021 -0.174971
114 0.001477 -0.168132 -0.173607
115 -0.001294 0.067811 -0.204392
116 0.000067 0.068259 -0.203811
117 0.001833 0.068225 -0.204768
118 0.000487 0.066975 -0.207969
119 -0.000839 0.065745 -0.208057
120 -0.002420 0.068496 -0.204929
121 -0.000205 0.066660 -0.341231
122 -0.000013 0.066588 -0.338833
123 -0.000512 0.067287 -0.336375
124 -0.000417 0.067586 -0.335853
125 0.000625 0.066179 -0.349520
126 0.000662 0.064936 -0.350911
127 -0.000012 -0.029771 -0.204790
128 0.000023 -0.030161 -0.207291
129 -0.000041 -0.030768 -0.209813
130 -0.000119 -0.030730 -0.209481
131 0.000069 -0.028763 -0.196476
132 0.000028 -0.028711 -0.195773
133 -0.010584 -0.083973 0.007396
134 0.046807 0.038823 -0.048141
----------------------------------------
Tot 0.078273 -0.245142 -0.426455
----------------------------------------
Max 0.964926
Res 0.123072 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.086495 constrained
Stress-tensor-Voigt (kbar): -18.02 -18.14 -7.98 0.00 -0.62 -0.03
(Free)E + p*V (eV/cell) -118041.6098
Target enthalpy (eV/cell) -118090.2874
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.812 -0.018 1.736 1.744 1.732 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.782 1.859 -0.036 1.668 1.868 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.718 1.747 1.755 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.793 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.790 1.842 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.768 1.817 -0.022 1.741 1.746 1.743 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.767 1.817 -0.022 1.740 1.745 1.742 -0.096 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.690 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.763 1.809 -0.019 1.724 1.748 1.754 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.821 1.858 -0.045 1.778 1.734 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.820 1.858 -0.044 1.778 1.733 1.775 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.040 1.733 1.754 1.738 -0.095 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.046 1.773 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.046 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.042 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.830 1.856 -0.044 1.771 1.759 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.766 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.006 0.003 0.226 0.233 0.208
15 11.192 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
17 11.167 0.302 0.299 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.226 0.233 0.207
18 11.172 0.388 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.173 0.303 0.304 1.973 1.976 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.216 0.233 0.219
20 11.175 0.303 0.305 1.973 1.977 1.967 1.970 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.233
22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.165 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.234 0.441 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.182 0.355 0.224 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
40 11.237 0.444 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.190 0.367 0.218 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
43 11.188 0.372 0.215 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.192 0.340 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.196 0.344 0.238 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.217 0.390 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 11.161 0.320 0.241 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
67 11.168 0.336 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.233 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.231 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.501 0.035 0.207 0.245 0.206 0.113 0.072 0.115
0.145 0.110 0.067 0.109 0.144
134 2.070 0.504 0.035 0.208 0.245 0.206 0.113 0.071 0.114
0.145 0.110 0.067 0.108 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0048
* Maximum dynamic memory allocated = 383 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
0.46484046 0.42262814 0.38131559 1 1 O
0.50388423 0.92213593 0.38117810 1 2 O
0.99162706 0.17266446 0.38154778 1 3 O
0.97570884 0.67246601 0.38094441 1 4 O
0.64601128 0.14924336 0.38050338 1 5 O
0.65110937 0.66573812 0.38226568 1 6 O
0.81397487 0.41233170 0.38053986 1 7 O
0.79957772 0.93128963 0.38096291 1 8 O
0.16894764 0.43116624 0.38115228 1 9 O
0.15472614 0.91133775 0.38092179 1 10 O
0.31898566 0.16611160 0.38257467 1 11 O
0.32167730 0.64938199 0.38040932 1 12 O
0.64947875 0.32875278 0.37147753 2 13 Zn
0.66212235 0.80940975 0.36168864 2 14 Zn
0.98466667 0.33759654 0.36996111 2 15 Zn
0.98395209 0.83763955 0.36989991 2 16 Zn
0.30675960 0.30934781 0.36183186 2 17 Zn
0.31953915 0.82874809 0.37139976 2 18 Zn
0.45384624 0.08755831 0.36102004 2 19 Zn
0.51464671 0.58769180 0.36110072 2 20 Zn
0.15153140 0.07864335 0.37184786 2 21 Zn
0.12057347 0.59854671 0.36159466 2 22 Zn
0.84833480 0.09865229 0.36161197 2 23 Zn
0.81717827 0.57862627 0.37014286 2 24 Zn
0.64613278 0.33025883 0.32746012 1 25 O
0.65335961 0.83079968 0.32168052 1 26 O
0.98923552 0.33641374 0.32592333 1 27 O
0.97946252 0.83628820 0.32587598 1 28 O
0.31550160 0.33072089 0.32185180 1 29 O
0.32252249 0.83036309 0.32743289 1 30 O
0.48332696 0.08279025 0.32100086 1 31 O
0.48527946 0.58285532 0.32114733 1 32 O
0.15165809 0.08131488 0.32539767 1 33 O
0.14900836 0.58958561 0.32145296 1 34 O
0.81960857 0.08956340 0.32153473 1 35 O
0.81681572 0.58107320 0.32483829 1 36 O
0.81699248 0.41246143 0.31133744 2 37 Zn
0.81978730 0.92090931 0.30891906 2 38 Zn
0.14917107 0.42074594 0.30895427 2 39 Zn
0.15162716 0.91302410 0.31142999 2 40 Zn
0.48629440 0.41209418 0.30914558 2 41 Zn
0.48227922 0.91197600 0.30909404 2 42 Zn
0.65063482 0.17197423 0.30810127 2 43 Zn
0.65953353 0.66206128 0.30720260 2 44 Zn
0.30835530 0.16185003 0.30728553 2 45 Zn
0.31825631 0.67176958 0.30805104 2 46 Zn
0.99485655 0.17190102 0.30898323 2 47 Zn
0.97428661 0.67209070 0.30886564 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31923937 0.50241550 0.39174653 4 133 Al
0.64916340 0.00234832 0.39170157 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 72
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.6017 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2911 -118090.3027 -118090.3027 0.0062 -4.2278
Dipole moment in unit cell = 0.0000 -0.0000 -4.7055 D
Electric field for dipole correction = 0.000000 0.000000 0.001301 Ry/Bohr/e
siesta: 2 -118090.2911 -118090.2894 -118090.2894 0.0026 -4.2302
Dipole moment in unit cell = 0.0000 -0.0000 -4.6652 D
Electric field for dipole correction = 0.000000 0.000000 0.001289 Ry/Bohr/e
siesta: 3 -118090.2904 -118090.2945 -118090.2945 0.0017 -4.2255
Dipole moment in unit cell = 0.0000 -0.0000 -4.5984 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 4 -118090.2907 -118090.2916 -118090.2916 0.0008 -4.2269
Dipole moment in unit cell = 0.0000 -0.0000 -4.5978 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 5 -118090.2907 -118090.2915 -118090.2915 0.0008 -4.2269
Dipole moment in unit cell = 0.0000 -0.0000 -4.6264 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: 6 -118090.2905 -118090.2904 -118090.2904 0.0003 -4.2305
Dipole moment in unit cell = 0.0000 -0.0000 -4.6196 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2905
siesta: Atomic forces (eV/Ang):
1 0.011685 -0.025460 -0.031519
2 -0.006182 0.004581 -0.027582
3 0.000162 -0.001697 0.012863
4 0.005286 0.006298 -0.002828
5 0.029793 0.011153 -0.018004
6 -0.021931 0.010852 -0.023662
7 -0.010717 -0.009025 -0.003168
8 -0.001587 -0.005603 -0.035885
9 -0.008324 -0.029442 -0.055240
10 0.012044 0.023417 -0.006938
11 -0.004199 0.005084 -0.034479
12 -0.013522 -0.047153 0.027773
13 -0.006827 -0.018346 0.011974
14 -0.001866 0.020741 0.034151
15 -0.004057 -0.021007 0.012189
16 0.021814 -0.005309 0.017011
17 -0.012497 0.015891 -0.006469
18 -0.044426 -0.007738 0.002404
19 -0.030222 0.029878 -0.013507
20 0.035263 0.006241 0.029301
21 -0.018500 0.005115 -0.023050
22 0.033223 -0.015920 0.002292
23 -0.011556 -0.012365 0.019624
24 0.003709 -0.000118 0.008374
25 0.006608 0.016367 -0.013584
26 -0.012456 0.009849 -0.028676
27 0.002180 -0.044323 -0.009901
28 0.002389 -0.024924 -0.009938
29 0.005811 0.011816 -0.063774
30 -0.017593 -0.012924 -0.009717
31 -0.006581 0.019615 0.025613
32 0.005869 0.004827 -0.033052
33 -0.009832 -0.011538 0.007437
34 0.032652 -0.038844 0.009011
35 -0.012867 -0.017684 -0.005316
36 0.033768 -0.003942 -0.013779
37 0.004888 0.002187 0.012655
38 0.018861 -0.054571 -0.000634
39 -0.028991 -0.030677 -0.006337
40 0.012691 -0.016903 0.007498
41 0.016609 -0.019783 -0.000597
42 -0.010056 0.007489 0.017822
43 -0.028136 -0.027937 -0.022872
44 0.013957 0.001229 -0.004096
45 0.007969 0.015770 -0.010006
46 -0.007735 0.026851 0.014540
47 -0.018385 -0.017437 -0.007870
48 -0.002422 -0.023243 0.002078
49 -0.081381 -0.074655 0.953906
50 -0.025551 0.013643 0.238474
51 0.026134 0.014010 0.258749
52 0.079283 -0.066822 0.970438
53 0.042765 -0.056579 0.394430
54 -0.039316 -0.067046 0.366420
55 -0.039605 0.091644 0.506476
56 0.006240 0.027247 0.167229
57 0.090250 0.089411 0.609664
58 -0.096380 0.084514 0.587643
59 -0.016714 0.029038 0.185200
60 0.044841 0.086366 0.469108
61 0.054915 0.037238 -0.019124
62 0.074171 -0.081931 -0.091906
63 0.012087 0.006600 -0.053798
64 -0.007536 0.001909 -0.066979
65 -0.065157 -0.080801 -0.095497
66 -0.054197 0.031546 -0.017515
67 -0.028042 0.002153 -0.192635
68 -0.092691 0.042063 -0.263827
69 -0.060144 -0.012975 -0.171791
70 0.070041 -0.000876 -0.176569
71 0.090816 0.034266 -0.265651
72 0.026219 0.017637 -0.195315
73 -0.010053 0.008570 0.040259
74 -0.010761 0.009504 0.025075
75 0.004099 0.007681 0.065309
76 0.002145 0.007300 0.069165
77 0.010942 0.009445 0.019006
78 0.012851 0.006354 0.038576
79 0.007906 0.001030 0.092062
80 0.015523 -0.004392 0.061229
81 0.007266 0.006102 0.048344
82 -0.007642 0.004648 0.050226
83 -0.013123 -0.002532 0.064115
84 -0.005633 -0.003772 0.098656
85 0.005492 0.040287 0.060253
86 -0.003032 0.042559 0.060057
87 -0.015906 0.035285 0.048529
88 -0.012564 0.044690 0.048337
89 0.008381 0.041818 0.050819
90 0.012527 0.031327 0.047199
91 -0.013107 -0.016340 -0.133877
92 -0.005842 -0.019754 -0.131205
93 0.005963 -0.015714 -0.129230
94 0.015411 -0.023142 -0.142020
95 0.006206 -0.023996 -0.148856
96 -0.010091 -0.022178 -0.145567
97 0.003333 0.023390 0.172308
98 0.003371 0.019888 0.170564
99 -0.001004 0.022298 0.167195
100 0.000799 0.021215 0.166496
101 -0.001774 0.020361 0.171427
102 -0.002528 0.022597 0.173070
103 0.000385 -0.019457 0.025426
104 -0.000880 -0.019779 0.028396
105 -0.002285 -0.018538 0.029906
106 0.000649 -0.018393 0.028869
107 0.002268 -0.018448 0.028433
108 0.001466 -0.018537 0.025773
109 0.000171 -0.167372 -0.175674
110 -0.000463 -0.165959 -0.176274
111 -0.002237 -0.168598 -0.173100
112 -0.001966 -0.165509 -0.174184
113 0.000982 -0.166020 -0.175078
114 0.001510 -0.168100 -0.173562
115 -0.001300 0.067872 -0.204400
116 0.000092 0.068170 -0.203818
117 0.001877 0.068317 -0.204852
118 0.000534 0.066857 -0.208046
119 -0.000881 0.065825 -0.208134
120 -0.002498 0.068395 -0.204990
121 -0.000204 0.066700 -0.340832
122 -0.000011 0.066703 -0.338457
123 -0.000531 0.067318 -0.335967
124 -0.000449 0.067668 -0.335488
125 0.000647 0.066223 -0.349123
126 0.000676 0.065017 -0.350558
127 -0.000012 -0.029838 -0.205254
128 0.000022 -0.030218 -0.207759
129 -0.000043 -0.030836 -0.210277
130 -0.000119 -0.030789 -0.209949
131 0.000071 -0.028831 -0.196940
132 0.000028 -0.028772 -0.196242
133 -0.013403 0.019739 -0.013072
134 0.032756 -0.033302 -0.025841
----------------------------------------
Tot 0.002814 -0.329025 -0.404291
----------------------------------------
Max 0.970438
Res 0.122425 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.063774 constrained
Stress-tensor-Voigt (kbar): -18.00 -18.11 -8.05 0.00 -0.61 -0.02
(Free)E + p*V (eV/cell) -118041.5858
Target enthalpy (eV/cell) -118090.2905
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.738 1.744 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.668 1.866 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.721 1.747 1.755 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.765 1.882 -0.042 1.672 1.792 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.742 1.746 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.768 1.817 -0.022 1.741 1.745 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.081 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.795 1.709 -0.074 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.858 -0.045 1.778 1.735 1.776 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.821 1.858 -0.045 1.779 1.733 1.776 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.731 1.775 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.040 1.734 1.752 1.738 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.046 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.824 1.855 -0.042 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.771 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.301 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.233 0.208
15 11.193 0.368 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.389 0.196 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.303 0.304 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.363 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.005 0.209 0.232 0.217
23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.228
40 11.238 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.364 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
43 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.343 0.238 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.218 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.239 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.110 0.067 0.109 0.144
134 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 383 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
0.46486009 0.42240565 0.38116203 1 1 O
0.50416593 0.92196429 0.38103212 1 2 O
0.99153215 0.17268965 0.38173590 1 3 O
0.97574636 0.67241671 0.38097534 1 4 O
0.64639927 0.14864410 0.38063525 1 5 O
0.65126079 0.66638381 0.38218138 1 6 O
0.81393971 0.41229748 0.38048860 1 7 O
0.79974735 0.93114262 0.38080812 1 8 O
0.16910007 0.43111577 0.38097720 1 9 O
0.15490657 0.91141927 0.38099611 1 10 O
0.31904114 0.16690548 0.38249530 1 11 O
0.32193007 0.64924333 0.38044372 1 12 O
0.64938579 0.32882563 0.37152186 2 13 Zn
0.66254749 0.80934902 0.36134299 2 14 Zn
0.98478451 0.33772198 0.36998450 2 15 Zn
0.98416682 0.83764798 0.36993519 2 16 Zn
0.30709459 0.30926307 0.36146265 2 17 Zn
0.31983378 0.82868340 0.37141846 2 18 Zn
0.45444299 0.08774755 0.36103501 2 19 Zn
0.51433188 0.58741618 0.36104391 2 20 Zn
0.15191516 0.07880134 0.37180163 2 21 Zn
0.12017845 0.59840612 0.36159294 2 22 Zn
0.84866944 0.09884761 0.36162153 2 23 Zn
0.81719130 0.57861340 0.37022503 2 24 Zn
0.64602753 0.32983749 0.32741167 1 25 O
0.65319461 0.83091448 0.32142334 1 26 O
0.98936702 0.33663815 0.32594195 1 27 O
0.97952719 0.83639713 0.32592243 1 28 O
0.31568587 0.33082557 0.32160192 1 29 O
0.32266509 0.83033331 0.32744303 1 30 O
0.48338571 0.08301080 0.32092997 1 31 O
0.48500226 0.58303633 0.32117424 1 32 O
0.15168569 0.08157298 0.32552808 1 33 O
0.14866950 0.58954439 0.32135961 1 34 O
0.81959292 0.08951181 0.32156683 1 35 O
0.81644041 0.58122005 0.32491083 1 36 O
0.81689662 0.41261539 0.31135727 2 37 Zn
0.81972458 0.92100891 0.30888455 2 38 Zn
0.14942724 0.42080697 0.30887426 2 39 Zn
0.15161242 0.91315929 0.31144232 2 40 Zn
0.48652757 0.41220515 0.30914543 2 41 Zn
0.48188743 0.91213527 0.30902084 2 42 Zn
0.65063692 0.17194286 0.30795960 2 43 Zn
0.65923210 0.66208312 0.30717948 2 44 Zn
0.30851409 0.16188637 0.30725228 2 45 Zn
0.31807128 0.67184292 0.30804352 2 46 Zn
0.99476190 0.17201823 0.30907018 2 47 Zn
0.97421284 0.67214548 0.30890323 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31928516 0.50161686 0.39172069 4 133 Al
0.64955294 0.00199756 0.39161468 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 73
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5966 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2860 -118090.3046 -118090.3046 0.0261 -4.2338
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: 2 -118090.2862 -118090.2814 -118090.2814 0.0044 -4.2177
Dipole moment in unit cell = 0.0000 -0.0000 -4.8105 D
Electric field for dipole correction = 0.000000 0.000000 0.001330 Ry/Bohr/e
siesta: 3 -118090.2850 -118090.2860 -118090.2860 0.0048 -4.2206
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: 4 -118090.2849 -118090.2845 -118090.2845 0.0012 -4.2297
Dipole moment in unit cell = 0.0000 -0.0000 -4.6039 D
Electric field for dipole correction = 0.000000 0.000000 0.001273 Ry/Bohr/e
siesta: 5 -118090.2849 -118090.2845 -118090.2845 0.0011 -4.2340
Dipole moment in unit cell = 0.0000 -0.0000 -4.6531 D
Electric field for dipole correction = 0.000000 0.000000 0.001286 Ry/Bohr/e
siesta: 6 -118090.2844 -118090.2839 -118090.2839 0.0005 -4.2305
Dipole moment in unit cell = 0.0000 -0.0000 -4.6463 D
Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e
siesta: 7 -118090.2845 -118090.2841 -118090.2841 0.0003 -4.2298
Dipole moment in unit cell = 0.0000 -0.0000 -4.6495 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2840
siesta: Atomic forces (eV/Ang):
1 0.046506 -0.049558 -0.039668
2 -0.013985 0.027456 -0.037437
3 0.030771 0.005045 -0.015785
4 0.001052 0.019656 0.009033
5 0.019990 0.167069 -0.083006
6 -0.084728 -0.035951 -0.076265
7 -0.014416 -0.014797 0.012916
8 0.026912 -0.024617 -0.050760
9 -0.045180 -0.060611 -0.071498
10 0.033839 0.025897 -0.022633
11 0.033781 -0.020826 -0.058220
12 -0.025810 -0.162043 0.040170
13 0.006249 -0.083885 -0.007167
14 -0.042811 0.039334 0.203827
15 -0.001083 -0.082881 0.012993
16 0.010190 0.004073 0.015591
17 -0.063630 0.039436 0.159562
18 -0.068316 0.005043 0.018374
19 -0.114856 0.018332 0.004988
20 0.145575 0.128466 0.154084
21 -0.086760 -0.013835 0.028735
22 0.125390 -0.004813 -0.033966
23 -0.031506 -0.022278 0.032568
24 -0.031699 0.023846 -0.005213
25 0.015723 0.058998 0.005417
26 -0.019201 0.016988 -0.015177
27 0.003090 -0.048055 -0.019976
28 -0.008636 -0.027121 -0.035111
29 0.001860 0.017961 -0.049237
30 -0.038345 -0.002380 -0.018557
31 -0.013102 0.008770 0.056857
32 0.016213 -0.016417 -0.088998
33 0.006747 -0.015345 -0.032346
34 0.056333 -0.033629 0.067566
35 -0.022512 -0.000840 -0.021540
36 0.053891 -0.007072 -0.034982
37 0.021563 -0.025582 0.020531
38 0.055343 -0.066993 0.020866
39 -0.081537 -0.035261 0.016161
40 0.014896 -0.027602 0.020203
41 0.037435 -0.012615 -0.018400
42 0.001948 -0.006327 0.054508
43 -0.011800 -0.034382 -0.014663
44 0.043464 -0.024416 0.004302
45 -0.035736 -0.027934 0.006000
46 -0.004593 0.014306 0.011825
47 -0.004004 -0.034403 -0.043534
48 -0.017961 -0.027787 -0.028116
49 -0.083417 -0.074677 0.957677
50 -0.022439 0.018375 0.219638
51 0.025751 0.012651 0.222678
52 0.081663 -0.062106 0.979022
53 0.047611 -0.053945 0.388080
54 -0.044578 -0.060945 0.333804
55 -0.038379 0.089081 0.462506
56 0.003328 0.022605 0.151305
57 0.091032 0.088455 0.629990
58 -0.099777 0.086537 0.591637
59 -0.017211 0.024218 0.168625
60 0.045929 0.087854 0.463808
61 0.064441 0.034887 -0.022591
62 0.076231 -0.079610 -0.090352
63 0.007183 0.003829 -0.060055
64 -0.007416 0.001535 -0.068967
65 -0.069912 -0.077908 -0.096201
66 -0.057457 0.034447 -0.015819
67 -0.026800 0.003877 -0.192067
68 -0.093720 0.039310 -0.266952
69 -0.061018 -0.015569 -0.169424
70 0.068237 -0.004983 -0.175493
71 0.090992 0.042470 -0.268582
72 0.028294 0.014988 -0.191572
73 -0.011356 0.008993 0.040635
74 -0.011191 0.009158 0.023599
75 0.004818 0.008241 0.067233
76 0.001884 0.007272 0.067951
77 0.011568 0.009201 0.018711
78 0.013272 0.006032 0.037769
79 0.008202 0.000379 0.092526
80 0.015608 -0.003850 0.061669
81 0.007243 0.006185 0.047732
82 -0.007278 0.005445 0.049648
83 -0.013215 -0.004023 0.065144
84 -0.006105 -0.003074 0.099130
85 0.005710 0.040632 0.060877
86 -0.003182 0.042233 0.060962
87 -0.016656 0.035532 0.048015
88 -0.012597 0.044086 0.048505
89 0.008917 0.042016 0.049086
90 0.012701 0.030598 0.047545
91 -0.013485 -0.015904 -0.133770
92 -0.006221 -0.019855 -0.131342
93 0.006494 -0.015031 -0.128995
94 0.015814 -0.023447 -0.141949
95 0.006028 -0.023242 -0.148685
96 -0.010096 -0.022844 -0.145978
97 0.003503 0.023296 0.172540
98 0.003387 0.019983 0.170384
99 -0.001035 0.022181 0.167206
100 0.000806 0.021253 0.166223
101 -0.001897 0.020256 0.171670
102 -0.002580 0.022713 0.172878
103 0.000280 -0.019578 0.025314
104 -0.000976 -0.019613 0.028476
105 -0.002259 -0.018645 0.029961
106 0.000657 -0.018141 0.029156
107 0.002358 -0.018535 0.028330
108 0.001547 -0.018403 0.025733
109 0.000151 -0.167384 -0.175776
110 -0.000466 -0.165925 -0.176051
111 -0.002330 -0.168698 -0.173046
112 -0.002016 -0.165502 -0.173975
113 0.001096 -0.166079 -0.175066
114 0.001561 -0.168107 -0.173312
115 -0.001302 0.067994 -0.204271
116 0.000130 0.068033 -0.203703
117 0.001942 0.068500 -0.204860
118 0.000613 0.066685 -0.208020
119 -0.000939 0.065982 -0.208106
120 -0.002616 0.068250 -0.204954
121 -0.000204 0.066537 -0.341487
122 -0.000014 0.066648 -0.339153
123 -0.000569 0.067153 -0.336638
124 -0.000447 0.067610 -0.336220
125 0.000655 0.066068 -0.349776
126 0.000697 0.064939 -0.351279
127 -0.000012 -0.029728 -0.204406
128 0.000022 -0.030087 -0.206918
129 -0.000047 -0.030731 -0.209429
130 -0.000118 -0.030664 -0.209110
131 0.000075 -0.028724 -0.196090
132 0.000028 -0.028650 -0.195405
133 -0.018721 0.183841 -0.040637
134 0.008736 -0.154557 0.015595
----------------------------------------
Tot -0.068308 -0.419300 -0.232685
----------------------------------------
Max 0.979022
Res 0.125758 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.203827 constrained
Stress-tensor-Voigt (kbar): -17.95 -18.05 -8.16 0.02 -0.58 -0.01
(Free)E + p*V (eV/cell) -118041.5830
Target enthalpy (eV/cell) -118090.2840
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.812 -0.019 1.739 1.745 1.734 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.778 1.861 -0.036 1.668 1.862 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.860 -0.036 1.667 1.866 1.687 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.763 1.808 -0.019 1.726 1.747 1.754 -0.102 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.764 1.882 -0.042 1.671 1.792 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.770 1.817 -0.022 1.743 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.770 1.817 -0.022 1.743 1.744 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.791 1.841 -0.030 1.689 1.927 1.641 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.767 1.882 -0.042 1.673 1.793 1.709 -0.075 -0.124 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.758 1.808 -0.018 1.717 1.747 1.754 -0.099 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.824 1.859 -0.045 1.779 1.736 1.776 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.791 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.824 1.859 -0.045 1.780 1.735 1.777 -0.110 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.763 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.099 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.819 1.860 -0.045 1.776 1.732 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.782 1.862 -0.039 1.735 1.751 1.739 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.740 1.777 -0.106 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.790 1.860 -0.040 1.739 1.755 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.757 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.828 1.854 -0.042 1.774 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.762 1.755 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.757 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.174 0.391 0.195 1.971 1.984 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.300 0.301 1.981 1.968 1.967 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.232 0.208
15 11.193 0.369 0.219 1.975 1.982 1.975 1.981 1.972 0.006
0.005 0.008 0.005 0.007 0.235 0.235 0.221
16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.299 0.302 1.981 1.968 1.967 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.232 0.207
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.176 0.306 0.302 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.303 0.303 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.220
21 11.210 0.364 0.232 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.167 0.320 0.287 1.972 1.979 1.970 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.231 0.216
24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.236
37 11.236 0.443 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.178 0.350 0.227 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.228
39 11.179 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
40 11.239 0.448 0.179 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.189 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.187 0.362 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
43 11.186 0.368 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.190 0.337 0.241 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.194 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.220 0.393 0.211 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.215 0.389 0.212 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.503 0.035 0.209 0.245 0.205 0.113 0.071 0.113
0.145 0.110 0.067 0.108 0.143
134 2.064 0.498 0.035 0.208 0.245 0.206 0.112 0.072 0.114
0.146 0.112 0.067 0.108 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 385 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
0.46484233 0.42260694 0.38130096 1 1 O
0.50391107 0.92211958 0.38116419 1 2 O
0.99161801 0.17266686 0.38156570 1 3 O
0.97571242 0.67246131 0.38094735 1 4 O
0.64604825 0.14918626 0.38051595 1 5 O
0.65112380 0.66579965 0.38225765 1 6 O
0.81397152 0.41232843 0.38053497 1 7 O
0.79959389 0.93127562 0.38094816 1 8 O
0.16896217 0.43116143 0.38113559 1 9 O
0.15474333 0.91134552 0.38092887 1 10 O
0.31899095 0.16618724 0.38256711 1 11 O
0.32170138 0.64936878 0.38041260 1 12 O
0.64946989 0.32875972 0.37148175 2 13 Zn
0.66216286 0.80940396 0.36165570 2 14 Zn
0.98467790 0.33760849 0.36996334 2 15 Zn
0.98397255 0.83764036 0.36990327 2 16 Zn
0.30679152 0.30933974 0.36179668 2 17 Zn
0.31956722 0.82874192 0.37140154 2 18 Zn
0.45390310 0.08757635 0.36102147 2 19 Zn
0.51461671 0.58766553 0.36109530 2 20 Zn
0.15156797 0.07865840 0.37184345 2 21 Zn
0.12053583 0.59853331 0.36159450 2 22 Zn
0.84836668 0.09867090 0.36161288 2 23 Zn
0.81717951 0.57862505 0.37015069 2 24 Zn
0.64612275 0.33021869 0.32745551 1 25 O
0.65334389 0.83081062 0.32165602 1 26 O
0.98924805 0.33643513 0.32592510 1 27 O
0.97946868 0.83629858 0.32588041 1 28 O
0.31551916 0.33073087 0.32182799 1 29 O
0.32253608 0.83036025 0.32743386 1 30 O
0.48333256 0.08281127 0.32099410 1 31 O
0.48525304 0.58287257 0.32114989 1 32 O
0.15166072 0.08133947 0.32541010 1 33 O
0.14897607 0.58958169 0.32144407 1 34 O
0.81960708 0.08955849 0.32153779 1 35 O
0.81677995 0.58108719 0.32484520 1 36 O
0.81698334 0.41247610 0.31133933 2 37 Zn
0.81978132 0.92091880 0.30891578 2 38 Zn
0.14919548 0.42075175 0.30894665 2 39 Zn
0.15162575 0.91303698 0.31143116 2 40 Zn
0.48631661 0.41210476 0.30914557 2 41 Zn
0.48224189 0.91199118 0.30908706 2 42 Zn
0.65063502 0.17197124 0.30808777 2 43 Zn
0.65950481 0.66206337 0.30720040 2 44 Zn
0.30837043 0.16185349 0.30728236 2 45 Zn
0.31823868 0.67177657 0.30805032 2 46 Zn
0.99484753 0.17191219 0.30899151 2 47 Zn
0.97427958 0.67209592 0.30886922 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31924373 0.50233940 0.39174407 4 133 Al
0.64920052 0.00231490 0.39169329 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 74
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.6452 D
Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2914 -118090.2711 -118090.2711 0.0231 -4.2282
Dipole moment in unit cell = 0.0000 -0.0000 -4.5291 D
Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 2 -118090.2934 -118090.2901 -118090.2901 0.0040 -4.2294
Dipole moment in unit cell = 0.0000 -0.0000 -4.5502 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 3 -118090.2923 -118090.2876 -118090.2876 0.0034 -4.2318
Dipole moment in unit cell = 0.0000 -0.0000 -4.6573 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 4 -118090.2904 -118090.2892 -118090.2892 0.0009 -4.2256
Dipole moment in unit cell = 0.0000 -0.0000 -4.6506 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 5 -118090.2904 -118090.2893 -118090.2893 0.0009 -4.2295
Dipole moment in unit cell = 0.0000 -0.0000 -4.6151 D
Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 6 -118090.2906 -118090.2902 -118090.2902 0.0004 -4.2298
Dipole moment in unit cell = 0.0000 -0.0000 -4.6261 D
Electric field for dipole correction = 0.000000 0.000000 0.001279 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2903
siesta: Atomic forces (eV/Ang):
1 0.015542 -0.029585 -0.032434
2 -0.006492 0.006962 -0.027696
3 0.004450 -0.001198 0.008863
4 0.004034 0.007823 -0.000703
5 0.028929 0.026634 -0.026574
6 -0.028971 0.004284 -0.029224
7 -0.010702 -0.009641 0.000573
8 0.001235 -0.006462 -0.037359
9 -0.011861 -0.033649 -0.056969
10 0.014444 0.023444 -0.007704
11 0.000740 0.002247 -0.037223
12 -0.014901 -0.058874 0.028286
13 -0.005182 -0.024421 0.009335
14 -0.005887 0.021028 0.049694
15 -0.004212 -0.026847 0.012542
16 0.021025 -0.004597 0.016698
17 -0.021934 0.018873 0.014309
18 -0.046766 -0.006691 0.004137
19 -0.040303 0.027299 -0.012114
20 0.048383 0.018477 0.042481
21 -0.025358 0.004049 -0.017180
22 0.042138 -0.014501 -0.001570
23 -0.016665 -0.012031 0.023832
24 -0.000107 0.002910 0.006001
25 0.006804 0.020370 -0.012508
26 -0.013092 0.011399 -0.027429
27 0.003391 -0.044568 -0.012008
28 -0.000429 -0.025598 -0.013360
29 0.005591 0.013706 -0.062634
30 -0.019424 -0.012264 -0.012126
31 -0.005659 0.018197 0.027463
32 0.006200 0.002308 -0.040675
33 -0.007807 -0.011558 0.000740
34 0.036300 -0.039360 0.014345
35 -0.015525 -0.015967 -0.008431
36 0.035683 -0.003505 -0.017095
37 0.005983 0.000285 0.013852
38 0.022978 -0.055395 0.000735
39 -0.034393 -0.030451 -0.005341
40 0.013246 -0.018316 0.009537
41 0.015595 -0.020821 -0.000720
42 -0.008158 0.006158 0.021825
43 -0.026103 -0.029166 -0.016703
44 0.019019 0.000351 -0.004225
45 0.003899 0.012258 -0.007847
46 -0.008202 0.026687 0.014984
47 -0.017290 -0.018513 -0.009918
48 -0.001654 -0.024418 0.002789
49 -0.081413 -0.074638 0.954042
50 -0.026118 0.014154 0.236016
51 0.026620 0.014089 0.254733
52 0.079755 -0.066501 0.970595
53 0.042891 -0.056550 0.394084
54 -0.039429 -0.066334 0.362973
55 -0.040136 0.090818 0.501556
56 0.005574 0.027202 0.165362
57 0.090337 0.089789 0.611528
58 -0.097055 0.084702 0.587724
59 -0.016127 0.028970 0.183307
60 0.045317 0.086202 0.468615
61 0.056006 0.036972 -0.019346
62 0.074309 -0.081768 -0.091727
63 0.011526 0.006137 -0.054231
64 -0.007281 0.001899 -0.067338
65 -0.065714 -0.080730 -0.095492
66 -0.054663 0.031860 -0.017058
67 -0.028249 0.002286 -0.192160
68 -0.092869 0.041872 -0.264052
69 -0.060235 -0.013076 -0.171408
70 0.069896 -0.001070 -0.176188
71 0.091094 0.035114 -0.265785
72 0.026530 0.017199 -0.194394
73 -0.010278 0.008622 0.040129
74 -0.010606 0.009538 0.024759
75 0.004362 0.007962 0.065328
76 0.001897 0.007420 0.068808
77 0.010906 0.009561 0.018863
78 0.012951 0.006290 0.038376
79 0.008045 0.000908 0.092075
80 0.015534 -0.004450 0.061042
81 0.007265 0.005959 0.048224
82 -0.007610 0.004574 0.050041
83 -0.013230 -0.002820 0.063978
84 -0.005657 -0.003652 0.098631
85 0.005482 0.040363 0.060264
86 -0.003016 0.042511 0.060098
87 -0.015964 0.035367 0.048359
88 -0.012594 0.044619 0.048305
89 0.008442 0.041869 0.050549
90 0.012533 0.031276 0.047156
91 -0.013102 -0.016304 -0.133807
92 -0.005863 -0.019790 -0.131046
93 0.005984 -0.015667 -0.129050
94 0.015406 -0.023203 -0.141907
95 0.006178 -0.023938 -0.148736
96 -0.010067 -0.022262 -0.145520
97 0.003328 0.023311 0.172318
98 0.003387 0.019860 0.170537
99 -0.000990 0.022220 0.167258
100 0.000776 0.021183 0.166491
101 -0.001788 0.020283 0.171449
102 -0.002513 0.022551 0.173016
103 0.000396 -0.019385 0.025433
104 -0.000871 -0.019664 0.028419
105 -0.002283 -0.018473 0.029870
106 0.000642 -0.018292 0.028866
107 0.002252 -0.018373 0.028394
108 0.001459 -0.018433 0.025838
109 0.000165 -0.167422 -0.175531
110 -0.000465 -0.166008 -0.176111
111 -0.002242 -0.168650 -0.172973
112 -0.001962 -0.165572 -0.174022
113 0.000991 -0.166075 -0.174948
114 0.001514 -0.168150 -0.173403
115 -0.001296 0.067917 -0.204283
116 0.000096 0.068160 -0.203716
117 0.001880 0.068371 -0.204752
118 0.000539 0.066852 -0.207917
119 -0.000885 0.065877 -0.208004
120 -0.002507 0.068394 -0.204889
121 -0.000197 0.066490 -0.341971
122 -0.000016 0.066504 -0.339614
123 -0.000536 0.067112 -0.337115
124 -0.000437 0.067482 -0.336645
125 0.000632 0.066011 -0.350267
126 0.000678 0.064836 -0.351710
127 -0.000012 -0.029645 -0.203829
128 0.000023 -0.030015 -0.206334
129 -0.000044 -0.030645 -0.208851
130 -0.000119 -0.030589 -0.208525
131 0.000073 -0.028639 -0.195511
132 0.000028 -0.028573 -0.194820
133 -0.014579 0.038020 -0.014142
134 0.030554 -0.046757 -0.020473
----------------------------------------
Tot -0.008232 -0.337225 -0.380944
----------------------------------------
Max 0.970595
Res 0.122472 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.062634 constrained
Stress-tensor-Voigt (kbar): -17.99 -18.10 -8.07 0.00 -0.60 -0.02
(Free)E + p*V (eV/cell) -118041.5944
Target enthalpy (eV/cell) -118090.2903
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.812 -0.019 1.738 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.781 1.860 -0.036 1.668 1.865 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.722 1.747 1.755 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.765 1.882 -0.042 1.672 1.792 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.925 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.742 1.746 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.673 1.794 1.709 -0.074 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.756 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.858 -0.045 1.778 1.735 1.776 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.759 1.741 1.746 -0.101 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.758 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.858 -0.045 1.779 1.734 1.776 -0.109 -0.099 -0.107
0.006 0.008 0.006 0.008 0.007
30 6.785 1.857 -0.038 1.764 1.716 1.756 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.817 1.860 -0.045 1.775 1.731 1.775 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.040 1.734 1.752 1.738 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.740 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.823 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.760 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.829 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.766 1.755 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.168 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.233 0.208
15 11.193 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.301 0.300 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.389 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.303 0.304 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.363 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.006 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.216
24 11.208 0.351 0.238 1.973 1.979 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.180 0.353 0.225 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
40 11.238 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.189 0.366 0.219 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.364 0.220 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
43 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.343 0.239 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.370 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.218 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.110 0.067 0.109 0.144
134 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0055
* Maximum dynamic memory allocated = 385 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
0.46498535 0.42226768 0.38116162 1 1 O
0.50400911 0.92207750 0.38103712 1 2 O
0.99160425 0.17267174 0.38168333 1 3 O
0.97576718 0.67249216 0.38096298 1 4 O
0.64650574 0.14905649 0.38054204 1 5 O
0.65095954 0.66618267 0.38216152 1 6 O
0.81386126 0.41223872 0.38050806 1 7 O
0.79969673 0.93114795 0.38079969 1 8 O
0.16894414 0.43088584 0.38094237 1 9 O
0.15496452 0.91156276 0.38095608 1 10 O
0.31902744 0.16663590 0.38245992 1 11 O
0.32171208 0.64885917 0.38047995 1 12 O
0.64937518 0.32861930 0.37152193 2 13 Zn
0.66234413 0.80952597 0.36155301 2 14 Zn
0.98470617 0.33747880 0.36999763 2 15 Zn
0.98426844 0.83761105 0.36995118 2 16 Zn
0.30678709 0.30943278 0.36162033 2 17 Zn
0.31932939 0.82865738 0.37141883 2 18 Zn
0.45388473 0.08788065 0.36100879 2 19 Zn
0.51485732 0.58765177 0.36113741 2 20 Zn
0.15156093 0.07877426 0.37178876 2 21 Zn
0.12067962 0.59834986 0.36159086 2 22 Zn
0.84840693 0.09868849 0.36165906 2 23 Zn
0.81718569 0.57863950 0.37020573 2 24 Zn
0.64612340 0.33013957 0.32740763 1 25 O
0.65314261 0.83095715 0.32146889 1 26 O
0.98934849 0.33622862 0.32591459 1 27 O
0.97950023 0.83616911 0.32588272 1 28 O
0.31566706 0.33088891 0.32158431 1 29 O
0.32244831 0.83025361 0.32741853 1 30 O
0.48331635 0.08306549 0.32100274 1 31 O
0.48515496 0.58298811 0.32109461 1 32 O
0.15160927 0.08139472 0.32548235 1 33 O
0.14910072 0.58926901 0.32141792 1 34 O
0.81946637 0.08941266 0.32154077 1 35 O
0.81687951 0.58114127 0.32485529 1 36 O
0.81698211 0.41256200 0.31137393 2 37 Zn
0.81994283 0.92056453 0.30889826 2 38 Zn
0.14904207 0.42056043 0.30889392 2 39 Zn
0.15173052 0.91297550 0.31145427 2 40 Zn
0.48657631 0.41201162 0.30914425 2 41 Zn
0.48195919 0.91212327 0.30908474 2 42 Zn
0.65041391 0.17173910 0.30798195 2 43 Zn
0.65950269 0.66207784 0.30718055 2 44 Zn
0.30849005 0.16196366 0.30725077 2 45 Zn
0.31806814 0.67201327 0.30807199 2 46 Zn
0.99464879 0.17183947 0.30902179 2 47 Zn
0.97422534 0.67194569 0.30889448 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31914452 0.50218508 0.39170569 4 133 Al
0.64967269 0.00177921 0.39161080 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 75
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.4712 D
Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2946 -118090.3317 -118090.3317 0.0149 -4.2218
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: 2 -118090.2976 -118090.2886 -118090.2886 0.0107 -4.2311
Dipole moment in unit cell = 0.0000 -0.0000 -4.6332 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 3 -118090.2928 -118090.3138 -118090.3138 0.0085 -4.2280
Dipole moment in unit cell = 0.0000 -0.0000 -4.5700 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 4 -118090.2930 -118090.3001 -118090.3001 0.0030 -4.2308
Dipole moment in unit cell = 0.0000 -0.0000 -4.5422 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 5 -118090.2931 -118090.2968 -118090.2968 0.0017 -4.2278
Dipole moment in unit cell = 0.0000 -0.0000 -4.5681 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 6 -118090.2928 -118090.2929 -118090.2929 0.0005 -4.2221
Dipole moment in unit cell = 0.0000 -0.0000 -4.5687 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2929
siesta: Atomic forces (eV/Ang):
1 -0.051233 0.026495 -0.007275
2 -0.003015 0.013751 -0.024562
3 0.000013 -0.019511 0.006100
4 0.025181 -0.015571 -0.008449
5 0.026444 -0.032554 -0.010987
6 0.030232 0.004984 0.027153
7 0.001317 0.007804 0.002578
8 0.066100 -0.047205 -0.035690
9 0.016163 -0.002039 -0.033001
10 -0.004569 0.008788 0.002219
11 -0.026017 -0.008090 -0.000091
12 -0.012013 0.065070 -0.009912
13 -0.000283 -0.019793 -0.016240
14 -0.028371 0.015608 -0.012926
15 -0.016223 -0.010670 -0.010406
16 -0.002947 0.008004 -0.012683
17 -0.015645 0.035044 0.002850
18 0.008112 -0.013366 -0.002471
19 0.004825 -0.034510 0.002365
20 -0.025788 -0.013916 -0.052207
21 -0.023629 0.005736 0.005403
22 -0.004455 0.016937 -0.023559
23 -0.000335 0.016997 -0.037490
24 -0.003270 -0.001119 -0.006554
25 0.024713 0.001475 0.003142
26 -0.009190 -0.009801 0.060058
27 -0.012886 -0.025460 0.009024
28 0.018196 -0.025674 0.005237
29 -0.009595 -0.008991 0.034630
30 -0.020861 0.012440 0.021040
31 -0.016934 -0.007919 0.022625
32 0.021097 -0.000005 0.017790
33 0.014141 -0.012856 -0.019255
34 0.015320 -0.008579 0.036998
35 -0.012751 -0.022056 0.008925
36 0.013805 -0.004295 -0.001061
37 0.009002 -0.031650 -0.001401
38 0.021309 0.037248 -0.000003
39 -0.033705 0.004557 -0.006286
40 -0.012354 0.006966 -0.006636
41 0.021441 0.029264 -0.017362
42 -0.005009 0.005095 0.014881
43 0.026662 0.025209 -0.007924
44 0.013556 -0.020300 0.009099
45 -0.039012 -0.031452 0.014022
46 0.016567 -0.046402 -0.011376
47 0.010989 -0.023525 -0.025456
48 0.027654 0.004772 -0.033928
49 -0.080152 -0.074336 0.958290
50 -0.022217 0.015197 0.225470
51 0.021260 0.013043 0.229460
52 0.080766 -0.064667 0.980163
53 0.047605 -0.058005 0.380426
54 -0.044470 -0.060083 0.361893
55 -0.041326 0.087693 0.473154
56 0.009013 0.026654 0.153254
57 0.090518 0.086884 0.617524
58 -0.097472 0.085369 0.595101
59 -0.016157 0.022546 0.170180
60 0.042369 0.091196 0.470881
61 0.062092 0.033778 -0.020454
62 0.073620 -0.082657 -0.092232
63 0.007293 0.002543 -0.062395
64 -0.009341 -0.000832 -0.061910
65 -0.068171 -0.079719 -0.096029
66 -0.052270 0.032329 -0.015485
67 -0.024818 0.008070 -0.189260
68 -0.092450 0.037787 -0.266563
69 -0.061002 -0.012464 -0.170897
70 0.069106 -0.002875 -0.176832
71 0.088973 0.044590 -0.266055
72 0.026806 0.015326 -0.191801
73 -0.010945 0.008834 0.041179
74 -0.010483 0.009687 0.023528
75 0.004650 0.008100 0.066739
76 0.002194 0.007810 0.066618
77 0.011173 0.009125 0.019244
78 0.012451 0.006410 0.037142
79 0.007622 -0.000197 0.091351
80 0.015318 -0.003238 0.060595
81 0.006974 0.005449 0.047141
82 -0.007231 0.005250 0.050025
83 -0.012444 -0.004512 0.063732
84 -0.005844 -0.002763 0.098707
85 0.005761 0.041165 0.060590
86 -0.003004 0.041893 0.060693
87 -0.016302 0.036031 0.048260
88 -0.012303 0.043984 0.049532
89 0.008522 0.042601 0.049592
90 0.012242 0.030400 0.048073
91 -0.013223 -0.015938 -0.133145
92 -0.005710 -0.020157 -0.131296
93 0.006209 -0.015294 -0.128577
94 0.015488 -0.023648 -0.141894
95 0.006066 -0.023217 -0.147629
96 -0.010298 -0.023015 -0.145626
97 0.003414 0.023112 0.172453
98 0.003275 0.020071 0.170107
99 -0.001077 0.021994 0.167275
100 0.000766 0.021349 0.166204
101 -0.001789 0.020101 0.171569
102 -0.002441 0.022788 0.172729
103 0.000364 -0.019537 0.025184
104 -0.000892 -0.019537 0.028576
105 -0.002232 -0.018652 0.029714
106 0.000686 -0.018081 0.029014
107 0.002268 -0.018533 0.028165
108 0.001444 -0.018313 0.025797
109 0.000148 -0.167303 -0.175620
110 -0.000503 -0.165912 -0.175776
111 -0.002261 -0.168579 -0.172988
112 -0.001932 -0.165487 -0.173774
113 0.001023 -0.165941 -0.175001
114 0.001520 -0.168088 -0.173173
115 -0.001285 0.068044 -0.204146
116 0.000151 0.067906 -0.203675
117 0.001888 0.068516 -0.204660
118 0.000524 0.066562 -0.207896
119 -0.000900 0.066011 -0.207904
120 -0.002547 0.068109 -0.204795
121 -0.000205 0.066533 -0.341215
122 -0.000004 0.066691 -0.338903
123 -0.000548 0.067155 -0.336367
124 -0.000444 0.067678 -0.335935
125 0.000641 0.066068 -0.349513
126 0.000664 0.064996 -0.351010
127 -0.000012 -0.029773 -0.204707
128 0.000023 -0.030134 -0.207219
129 -0.000046 -0.030773 -0.209728
130 -0.000119 -0.030705 -0.209409
131 0.000074 -0.028768 -0.196390
132 0.000028 -0.028692 -0.195704
133 0.023490 -0.111896 -0.023635
134 -0.079224 0.064131 -0.010574
----------------------------------------
Tot 0.003139 -0.219824 -0.371524
----------------------------------------
Max 0.980163
Res 0.122396 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.111896 constrained
Stress-tensor-Voigt (kbar): -18.03 -18.19 -8.03 -0.01 -0.60 0.01
(Free)E + p*V (eV/cell) -118041.4889
Target enthalpy (eV/cell) -118090.2929
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.739 1.745 1.731 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.860 -0.036 1.668 1.864 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.767 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.772 1.818 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.795 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.019 1.724 1.747 1.754 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.758 1.742 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.823 1.859 -0.045 1.779 1.735 1.776 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.167 0.299 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.304 0.304 1.973 1.977 1.968 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.178 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
40 11.239 0.446 0.180 1.978 1.981 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.187 0.363 0.221 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.342 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.392 0.211 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 0.231
62 11.176 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 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 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 0.229 0.228 0.228
68 11.183 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.227 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 0.008 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 0.007 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.115
0.145 0.111 0.067 0.108 0.143
134 2.067 0.501 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 386 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
0.46494781 0.42235673 0.38119819 1 1 O
0.50398338 0.92208854 0.38107048 1 2 O
0.99160786 0.17267045 0.38165245 1 3 O
0.97575281 0.67248406 0.38095888 1 4 O
0.64638565 0.14909056 0.38053519 1 5 O
0.65100266 0.66608213 0.38218676 1 6 O
0.81389020 0.41226227 0.38051513 1 7 O
0.79966973 0.93118147 0.38083866 1 8 O
0.16894887 0.43095818 0.38099309 1 9 O
0.15490646 0.91150573 0.38094894 1 10 O
0.31901786 0.16651813 0.38248806 1 11 O
0.32170927 0.64899294 0.38046227 1 12 O
0.64940004 0.32865616 0.37151138 2 13 Zn
0.66229655 0.80949394 0.36157996 2 14 Zn
0.98469875 0.33751285 0.36998863 2 15 Zn
0.98419077 0.83761874 0.36993861 2 16 Zn
0.30678825 0.30940836 0.36166662 2 17 Zn
0.31939182 0.82867957 0.37141429 2 18 Zn
0.45388955 0.08780077 0.36101212 2 19 Zn
0.51479416 0.58765538 0.36112636 2 20 Zn
0.15156278 0.07874385 0.37180312 2 21 Zn
0.12064187 0.59839801 0.36159182 2 22 Zn
0.84839636 0.09868388 0.36164694 2 23 Zn
0.81718407 0.57863570 0.37019128 2 24 Zn
0.64612323 0.33016033 0.32742020 1 25 O
0.65319545 0.83091869 0.32151801 1 26 O
0.98932213 0.33628283 0.32591735 1 27 O
0.97949195 0.83620310 0.32588212 1 28 O
0.31562823 0.33084743 0.32164827 1 29 O
0.32247135 0.83028161 0.32742255 1 30 O
0.48332060 0.08299876 0.32100047 1 31 O
0.48518071 0.58295778 0.32110912 1 32 O
0.15162277 0.08138022 0.32546338 1 33 O
0.14906800 0.58935109 0.32142478 1 34 O
0.81950331 0.08945094 0.32153998 1 35 O
0.81685337 0.58112708 0.32485264 1 36 O
0.81698243 0.41253945 0.31136485 2 37 Zn
0.81990044 0.92065753 0.30890286 2 38 Zn
0.14908234 0.42061065 0.30890776 2 39 Zn
0.15170302 0.91299164 0.31144821 2 40 Zn
0.48650814 0.41203606 0.30914459 2 41 Zn
0.48203339 0.91208860 0.30908535 2 42 Zn
0.65047195 0.17180003 0.30800973 2 43 Zn
0.65950324 0.66207404 0.30718576 2 44 Zn
0.30845865 0.16193474 0.30725906 2 45 Zn
0.31811290 0.67195114 0.30806630 2 46 Zn
0.99470096 0.17185856 0.30901384 2 47 Zn
0.97423958 0.67198512 0.30888785 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31917056 0.50222558 0.39171576 4 133 Al
0.64954875 0.00191982 0.39163245 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 76
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.6075 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 -118090.2930 -118090.2825 -118090.2825 0.0017 -4.2268
Dipole moment in unit cell = 0.0000 -0.0000 -4.4397 D
Electric field for dipole correction = 0.000000 0.000000 0.001227 Ry/Bohr/e
siesta: 2 -118090.2945 -118090.2936 -118090.2936 0.0031 -4.2227
Dipole moment in unit cell = 0.0000 -0.0000 -4.5505 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 3 -118090.2932 -118090.2865 -118090.2865 0.0010 -4.2301
Dipole moment in unit cell = 0.0000 -0.0000 -4.5731 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 4 -118090.2931 -118090.2907 -118090.2907 0.0003 -4.2231
Dipole moment in unit cell = 0.0000 -0.0000 -4.5717 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2909
siesta: Atomic forces (eV/Ang):
1 -0.033531 0.012108 -0.016739
2 -0.004786 0.014754 -0.026745
3 0.000508 -0.015551 0.007454
4 0.021614 -0.009706 -0.006863
5 0.026970 -0.016165 -0.012832
6 0.015781 0.004912 0.013671
7 -0.002026 0.004404 0.001276
8 0.048740 -0.037776 -0.036983
9 0.008705 -0.010559 -0.041859
10 -0.000106 0.011592 0.000309
11 -0.018721 -0.004881 -0.009193
12 -0.014264 0.033449 0.002970
13 -0.003226 -0.022289 -0.009834
14 -0.023279 0.018189 -0.003006
15 -0.013391 -0.016788 -0.003925
16 0.007309 0.002558 -0.006729
17 -0.018860 0.029137 0.000254
18 -0.002447 -0.011141 -0.000773
19 -0.005512 -0.020201 -0.000082
20 -0.009199 -0.004387 -0.029113
21 -0.024315 0.003258 -0.000833
22 0.006998 0.008077 -0.020588
23 -0.002978 0.009885 -0.024867
24 -0.002222 0.000355 -0.001654
25 0.021569 0.005980 0.000321
26 -0.009961 -0.004659 0.040230
27 -0.009502 -0.030482 0.004655
28 0.015153 -0.025419 0.001061
29 -0.006183 -0.004276 0.012064
30 -0.021371 0.006796 0.014106
31 -0.015927 -0.002483 0.024484
32 0.019443 0.000263 0.005786
33 0.009175 -0.012694 -0.015232
34 0.018994 -0.014519 0.032414
35 -0.011819 -0.019613 0.005650
36 0.017995 -0.004415 -0.004728
37 0.008183 -0.019928 0.003615
38 0.020367 0.015041 -0.000528
39 -0.032796 -0.005657 -0.005775
40 -0.005193 0.000556 -0.002845
41 0.019008 0.016935 -0.012975
42 -0.004608 0.006452 0.017077
43 0.014879 0.010195 -0.010490
44 0.012248 -0.013393 0.004160
45 -0.031216 -0.019906 0.009212
46 0.011645 -0.029255 -0.005844
47 0.002587 -0.018426 -0.023801
48 0.019773 -0.001269 -0.030182
49 -0.080496 -0.074021 0.957942
50 -0.022003 0.015693 0.227420
51 0.020735 0.013599 0.233754
52 0.080697 -0.064516 0.979204
53 0.048229 -0.057264 0.381881
54 -0.044647 -0.060256 0.361785
55 -0.040811 0.088648 0.479254
56 0.009094 0.025433 0.155199
57 0.090834 0.087178 0.616709
58 -0.097197 0.085384 0.594001
59 -0.016480 0.021733 0.172756
60 0.042426 0.090709 0.469617
61 0.060545 0.034553 -0.020073
62 0.073770 -0.082256 -0.092432
63 0.008645 0.003619 -0.060384
64 -0.009221 0.000015 -0.062391
65 -0.067839 -0.079743 -0.096583
66 -0.052512 0.032190 -0.015541
67 -0.025587 0.006860 -0.188580
68 -0.092531 0.038278 -0.266134
69 -0.060825 -0.012830 -0.170990
70 0.069259 -0.002573 -0.177011
71 0.089463 0.042208 -0.265665
72 0.026725 0.015591 -0.191550
73 -0.010962 0.008832 0.041302
74 -0.010637 0.009618 0.024219
75 0.004619 0.008229 0.066982
76 0.002184 0.007641 0.067643
77 0.011279 0.009378 0.019446
78 0.012648 0.006254 0.037857
79 0.007797 0.000058 0.092035
80 0.015529 -0.003577 0.061062
81 0.007183 0.005655 0.047795
82 -0.007456 0.005026 0.050274
83 -0.012860 -0.004116 0.064305
84 -0.005828 -0.003015 0.099094
85 0.005667 0.040933 0.060337
86 -0.002999 0.042008 0.060378
87 -0.016249 0.035856 0.047958
88 -0.012413 0.044164 0.048903
89 0.008544 0.042399 0.049365
90 0.012341 0.030589 0.047548
91 -0.013238 -0.016041 -0.133654
92 -0.005751 -0.020074 -0.131371
93 0.006196 -0.015369 -0.128885
94 0.015504 -0.023551 -0.142125
95 0.006097 -0.023349 -0.148213
96 -0.010276 -0.022801 -0.145866
97 0.003392 0.023234 0.172510
98 0.003348 0.020000 0.170320
99 -0.001037 0.022128 0.167353
100 0.000771 0.021338 0.166358
101 -0.001829 0.020189 0.171657
102 -0.002499 0.022765 0.172872
103 0.000347 -0.019534 0.025322
104 -0.000897 -0.019624 0.028622
105 -0.002264 -0.018655 0.029849
106 0.000690 -0.018204 0.029059
107 0.002291 -0.018540 0.028301
108 0.001448 -0.018393 0.025864
109 0.000155 -0.167367 -0.175779
110 -0.000497 -0.165945 -0.176066
111 -0.002262 -0.168629 -0.173148
112 -0.001937 -0.165516 -0.174020
113 0.001018 -0.165992 -0.175160
114 0.001519 -0.168116 -0.173388
115 -0.001291 0.068045 -0.204315
116 0.000144 0.067979 -0.203804
117 0.001895 0.068512 -0.204831
118 0.000527 0.066649 -0.208041
119 -0.000903 0.066006 -0.208084
120 -0.002543 0.068194 -0.204949
121 -0.000200 0.066574 -0.341133
122 -0.000002 0.066703 -0.338803
123 -0.000542 0.067200 -0.336271
124 -0.000434 0.067684 -0.335858
125 0.000646 0.066107 -0.349429
126 0.000658 0.065010 -0.350923
127 -0.000012 -0.029788 -0.204811
128 0.000024 -0.030144 -0.207323
129 -0.000045 -0.030788 -0.209834
130 -0.000118 -0.030715 -0.209514
131 0.000073 -0.028783 -0.196493
132 0.000026 -0.028702 -0.195809
133 0.013445 -0.073147 -0.017792
134 -0.049493 0.030243 -0.013560
----------------------------------------
Tot 0.001011 -0.249989 -0.386725
----------------------------------------
Max 0.979204
Res 0.122030 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073147 constrained
Stress-tensor-Voigt (kbar): -18.03 -18.18 -8.04 -0.00 -0.60 0.00
(Free)E + p*V (eV/cell) -118041.4924
Target enthalpy (eV/cell) -118090.2909
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.860 -0.036 1.668 1.864 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.772 1.818 -0.023 1.743 1.746 1.745 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.769 1.817 -0.022 1.742 1.745 1.743 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.641 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.795 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.019 1.723 1.747 1.754 -0.101 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.758 1.742 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.859 -0.045 1.779 1.735 1.776 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.100 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.817 1.860 -0.044 1.775 1.731 1.775 -0.107 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.826 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.762 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.817 1.855 -0.042 1.763 1.756 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.772 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.167 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.300 0.301 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.174 0.305 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
20 11.175 0.303 0.304 1.973 1.977 1.968 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.321 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
40 11.238 0.446 0.180 1.978 1.981 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.189 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.230
42 11.188 0.363 0.221 1.978 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.342 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.392 0.211 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.502 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.110 0.067 0.108 0.143
134 2.067 0.501 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.108 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0041
* Maximum dynamic memory allocated = 387 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
0.46476598 0.42225146 0.38109522 1 1 O
0.50400016 0.92216466 0.38095856 1 2 O
0.99160423 0.17256849 0.38172890 1 3 O
0.97595091 0.67243573 0.38095671 1 4 O
0.64684708 0.14891033 0.38052942 1 5 O
0.65103486 0.66632604 0.38215529 1 6 O
0.81381376 0.41224252 0.38050231 1 7 O
0.80010509 0.93085696 0.38069891 1 8 O
0.16900660 0.43073541 0.38082104 1 9 O
0.15502740 0.91170333 0.38096439 1 10 O
0.31889247 0.16673227 0.38241462 1 11 O
0.32160433 0.64893751 0.38050401 1 12 O
0.64932283 0.32842886 0.37151807 2 13 Zn
0.66221544 0.80968351 0.36151871 2 14 Zn
0.98461026 0.33732847 0.37000135 2 15 Zn
0.98441046 0.83761982 0.36995442 2 16 Zn
0.30663925 0.30965566 0.36156994 2 17 Zn
0.31924188 0.82855805 0.37142260 2 18 Zn
0.45383660 0.08783234 0.36100501 2 19 Zn
0.51485513 0.58761828 0.36110386 2 20 Zn
0.15136996 0.07882955 0.37177170 2 21 Zn
0.12077541 0.59835138 0.36155751 2 22 Zn
0.84839537 0.09876008 0.36163334 2 23 Zn
0.81717021 0.57864605 0.37021899 2 24 Zn
0.64629120 0.33015702 0.32739435 1 25 O
0.65300724 0.83096800 0.32147811 1 26 O
0.98930358 0.33596401 0.32591887 1 27 O
0.97962706 0.83596077 0.32588505 1 28 O
0.31566161 0.33090565 0.32153305 1 29 O
0.32225695 0.83026864 0.32743625 1 30 O
0.48318791 0.08312200 0.32104364 1 31 O
0.48527780 0.58302315 0.32108777 1 32 O
0.15166575 0.08132520 0.32547926 1 33 O
0.14928422 0.58908125 0.32146125 1 34 O
0.81933401 0.08923868 0.32155049 1 35 O
0.81704801 0.58112714 0.32485078 1 36 O
0.81704534 0.41245262 0.31138957 2 37 Zn
0.82014762 0.92056372 0.30889238 2 38 Zn
0.14874303 0.42046726 0.30886967 2 39 Zn
0.15172034 0.91296153 0.31145646 2 40 Zn
0.48679881 0.41209876 0.30912351 2 41 Zn
0.48184195 0.91220474 0.30911087 2 42 Zn
0.65046585 0.17174085 0.30793502 2 43 Zn
0.65959725 0.66199187 0.30718136 2 44 Zn
0.30828193 0.16186143 0.30725613 2 45 Zn
0.31810951 0.67188456 0.30806906 2 46 Zn
0.99461166 0.17169452 0.30899316 2 47 Zn
0.97436338 0.67189388 0.30885439 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31922042 0.50164837 0.39166672 4 133 Al
0.64942407 0.00182845 0.39156577 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 77
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5712 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2948 -118090.3275 -118090.3275 0.0149 -4.2215
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: 2 -118090.2964 -118090.2939 -118090.2939 0.0042 -4.2324
Dipole moment in unit cell = 0.0000 -0.0000 -4.5402 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 3 -118090.2947 -118090.3077 -118090.3077 0.0060 -4.2264
Dipole moment in unit cell = 0.0000 -0.0000 -4.5858 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2943 -118090.2970 -118090.2970 0.0014 -4.2233
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: 5 -118090.2943 -118090.2967 -118090.2967 0.0012 -4.2232
Dipole moment in unit cell = 0.0000 -0.0000 -4.5690 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 6 -118090.2942 -118090.2942 -118090.2942 0.0002 -4.2257
Dipole moment in unit cell = 0.0000 -0.0000 -4.5682 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2942
siesta: Atomic forces (eV/Ang):
1 0.036350 -0.018139 -0.021319
2 -0.021753 0.001771 -0.016583
3 -0.028057 -0.005459 0.000663
4 0.014064 -0.020510 -0.009070
5 0.012806 0.017671 -0.014229
6 0.003645 -0.009982 0.008716
7 -0.011347 -0.006837 0.000934
8 -0.078678 0.042030 0.014100
9 -0.009901 0.000125 -0.015869
10 -0.000698 -0.004914 0.004066
11 -0.013942 0.004064 -0.003841
12 -0.006046 -0.044830 0.011357
13 0.015571 0.021549 -0.018596
14 -0.007325 -0.025980 0.010575
15 -0.006618 0.009476 -0.006543
16 -0.011731 -0.004773 -0.009542
17 -0.000019 -0.044696 -0.009444
18 0.002529 -0.002204 -0.001988
19 -0.019251 -0.011843 0.011510
20 -0.013167 0.019883 -0.010091
21 0.013125 -0.006000 0.009117
22 -0.015482 0.026496 0.023903
23 0.016712 0.002107 -0.008290
24 0.005095 0.012727 -0.009678
25 0.016233 -0.011538 0.006625
26 0.006916 -0.006819 0.022641
27 -0.015924 -0.020398 0.008869
28 0.014263 -0.012631 -0.005477
29 -0.002038 -0.005051 0.030501
30 -0.010523 -0.000233 0.009289
31 0.004229 -0.001043 -0.009236
32 0.013028 -0.005052 0.008904
33 -0.013196 -0.012561 -0.019251
34 0.003921 0.000785 -0.011604
35 -0.002072 0.002206 -0.009687
36 0.006956 -0.011270 -0.005554
37 0.003996 0.000805 -0.008588
38 0.002403 0.006461 0.019339
39 -0.004807 0.014868 0.020432
40 -0.014203 0.000419 -0.007711
41 0.000542 0.003394 -0.003089
42 -0.000406 -0.012718 0.007851
43 0.004248 0.017324 0.001895
44 0.018010 0.008776 0.008456
45 0.004916 0.002262 0.004933
46 0.010983 -0.020318 -0.003650
47 0.011158 -0.006962 -0.010981
48 0.016503 0.004375 0.008025
49 -0.078756 -0.076018 0.959052
50 -0.019709 0.016361 0.222978
51 0.016072 0.014039 0.218661
52 0.079116 -0.063698 0.978400
53 0.051342 -0.056876 0.371114
54 -0.046068 -0.057247 0.368216
55 -0.040167 0.087370 0.461851
56 0.010504 0.024864 0.151412
57 0.088463 0.085346 0.614052
58 -0.094608 0.083643 0.586994
59 -0.016477 0.020285 0.168584
60 0.040807 0.090116 0.470536
61 0.062623 0.030820 -0.023980
62 0.070749 -0.083725 -0.092528
63 0.002678 -0.000579 -0.062471
64 -0.008232 0.000405 -0.062329
65 -0.064423 -0.081540 -0.098245
66 -0.050142 0.032081 -0.017666
67 -0.024137 0.006098 -0.184645
68 -0.090920 0.039009 -0.264832
69 -0.062160 -0.010243 -0.173276
70 0.070195 -0.000675 -0.178054
71 0.089583 0.048202 -0.268020
72 0.024293 0.014849 -0.187556
73 -0.011158 0.009373 0.042848
74 -0.009993 0.009623 0.023860
75 0.005513 0.008917 0.066898
76 0.002004 0.007554 0.066610
77 0.010477 0.009582 0.019308
78 0.012294 0.006175 0.037934
79 0.007585 0.000179 0.091883
80 0.015163 -0.003542 0.060150
81 0.007036 0.004983 0.047875
82 -0.007518 0.004888 0.050502
83 -0.012488 -0.005094 0.064615
84 -0.005447 -0.002573 0.098494
85 0.006220 0.041120 0.059703
86 -0.003084 0.041895 0.059983
87 -0.016303 0.035863 0.048245
88 -0.012066 0.044308 0.049197
89 0.008059 0.042532 0.048360
90 0.012088 0.030549 0.048013
91 -0.013075 -0.015953 -0.133655
92 -0.005365 -0.020235 -0.131238
93 0.006239 -0.015082 -0.128789
94 0.015230 -0.024208 -0.142257
95 0.005893 -0.022910 -0.147971
96 -0.010392 -0.023199 -0.145475
97 0.003403 0.023211 0.172512
98 0.003253 0.019968 0.170100
99 -0.001163 0.022058 0.167469
100 0.000760 0.021337 0.166309
101 -0.001695 0.020161 0.171766
102 -0.002415 0.022728 0.172702
103 0.000352 -0.019617 0.025340
104 -0.000857 -0.019490 0.028709
105 -0.002216 -0.018758 0.029806
106 0.000718 -0.018082 0.028945
107 0.002223 -0.018600 0.028294
108 0.001365 -0.018309 0.025782
109 0.000103 -0.167426 -0.175807
110 -0.000514 -0.165872 -0.175947
111 -0.002211 -0.168682 -0.173168
112 -0.001879 -0.165441 -0.173986
113 0.001020 -0.165994 -0.175286
114 0.001480 -0.168038 -0.173347
115 -0.001274 0.068077 -0.204350
116 0.000204 0.067919 -0.203837
117 0.001857 0.068558 -0.204870
118 0.000461 0.066560 -0.208006
119 -0.000887 0.066018 -0.208071
120 -0.002531 0.068124 -0.204883
121 -0.000189 0.066565 -0.341200
122 0.000009 0.066713 -0.338925
123 -0.000541 0.067173 -0.336339
124 -0.000425 0.067706 -0.335941
125 0.000626 0.066107 -0.349485
126 0.000671 0.065013 -0.351017
127 -0.000010 -0.029780 -0.204740
128 0.000023 -0.030130 -0.207258
129 -0.000045 -0.030777 -0.209764
130 -0.000117 -0.030696 -0.209446
131 0.000071 -0.028773 -0.196422
132 0.000026 -0.028688 -0.195744
133 -0.033637 0.073720 -0.019170
134 0.083684 -0.033505 -0.022601
----------------------------------------
Tot 0.018253 -0.104494 -0.295743
----------------------------------------
Max 0.978400
Res 0.121570 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.083684 constrained
Stress-tensor-Voigt (kbar): -17.98 -18.18 -8.16 0.00 -0.63 0.01
(Free)E + p*V (eV/cell) -118041.4066
Target enthalpy (eV/cell) -118090.2942
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.812 -0.019 1.739 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.758 1.812 -0.019 1.739 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.861 -0.036 1.668 1.863 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.769 1.817 -0.022 1.743 1.747 1.741 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.742 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.775 -0.108 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.782 1.862 -0.039 1.735 1.751 1.739 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.167 0.299 0.302 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.299 0.301 1.981 1.968 1.968 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.173 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.218
20 11.176 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.209 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.178 0.350 0.227 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.228
40 11.239 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.341 0.239 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.067 0.503 0.035 0.208 0.244 0.206 0.113 0.072 0.114
0.145 0.110 0.067 0.107 0.143
134 2.069 0.503 0.035 0.207 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.107 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 388 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
0.46481068 0.42227734 0.38112054 1 1 O
0.50399604 0.92214595 0.38098607 1 2 O
0.99160512 0.17259355 0.38171011 1 3 O
0.97590221 0.67244761 0.38095725 1 4 O
0.64673364 0.14895464 0.38053084 1 5 O
0.65102695 0.66626608 0.38216303 1 6 O
0.81383255 0.41224737 0.38050546 1 7 O
0.79999807 0.93093673 0.38073326 1 8 O
0.16899241 0.43079017 0.38086334 1 9 O
0.15499767 0.91165475 0.38096059 1 10 O
0.31892330 0.16667963 0.38243268 1 11 O
0.32163013 0.64895113 0.38049375 1 12 O
0.64934181 0.32848473 0.37151642 2 13 Zn
0.66223538 0.80963691 0.36153377 2 14 Zn
0.98463201 0.33737380 0.36999822 2 15 Zn
0.98435645 0.83761956 0.36995054 2 16 Zn
0.30667588 0.30959487 0.36159370 2 17 Zn
0.31927874 0.82858792 0.37142056 2 18 Zn
0.45384962 0.08782458 0.36100675 2 19 Zn
0.51484014 0.58762740 0.36110939 2 20 Zn
0.15141736 0.07880848 0.37177942 2 21 Zn
0.12074258 0.59836285 0.36156595 2 22 Zn
0.84839562 0.09874135 0.36163668 2 23 Zn
0.81717361 0.57864351 0.37021217 2 24 Zn
0.64624991 0.33015783 0.32740070 1 25 O
0.65305351 0.83095588 0.32148792 1 26 O
0.98930814 0.33604239 0.32591850 1 27 O
0.97959385 0.83602034 0.32588433 1 28 O
0.31565340 0.33089134 0.32156138 1 29 O
0.32230966 0.83027183 0.32743288 1 30 O
0.48322053 0.08309170 0.32103302 1 31 O
0.48525393 0.58300708 0.32109302 1 32 O
0.15165519 0.08133873 0.32547535 1 33 O
0.14923107 0.58914758 0.32145228 1 34 O
0.81937563 0.08929086 0.32154791 1 35 O
0.81700016 0.58112712 0.32485124 1 36 O
0.81702988 0.41247397 0.31138349 2 37 Zn
0.82008685 0.92058678 0.30889496 2 38 Zn
0.14882644 0.42050251 0.30887904 2 39 Zn
0.15171608 0.91296893 0.31145443 2 40 Zn
0.48672735 0.41208334 0.30912869 2 41 Zn
0.48188902 0.91217619 0.30910460 2 42 Zn
0.65046735 0.17175540 0.30795338 2 43 Zn
0.65957414 0.66201207 0.30718244 2 44 Zn
0.30832537 0.16187945 0.30725685 2 45 Zn
0.31811034 0.67190093 0.30806838 2 46 Zn
0.99463361 0.17173485 0.30899825 2 47 Zn
0.97433294 0.67191631 0.30886262 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31920816 0.50179026 0.39167878 4 133 Al
0.64945472 0.00185092 0.39158216 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 78
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5675 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2944 -118090.2855 -118090.2855 0.0028 -4.2259
Dipole moment in unit cell = 0.0000 -0.0000 -4.5824 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 2 -118090.2944 -118090.2942 -118090.2942 0.0009 -4.2233
Dipole moment in unit cell = 0.0000 -0.0000 -4.5762 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 3 -118090.2944 -118090.2909 -118090.2909 0.0011 -4.2224
Dipole moment in unit cell = 0.0000 -0.0000 -4.5666 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 4 -118090.2944 -118090.2935 -118090.2935 0.0003 -4.2258
Dipole moment in unit cell = 0.0000 -0.0000 -4.5670 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2935
siesta: Atomic forces (eV/Ang):
1 0.020428 -0.010057 -0.019327
2 -0.017724 0.004112 -0.018483
3 -0.021188 -0.007157 0.001021
4 0.016307 -0.018013 -0.008161
5 0.014405 0.011685 -0.014568
6 0.006070 -0.006955 0.009805
7 -0.009443 -0.004390 0.001538
8 -0.048847 0.020670 0.001598
9 -0.007687 -0.002607 -0.021418
10 -0.000857 -0.001706 0.003066
11 -0.014564 0.002534 -0.005369
12 -0.008115 -0.024634 0.008509
13 0.013101 0.012362 -0.016654
14 -0.010787 -0.014047 0.007000
15 -0.011790 0.001505 -0.007349
16 -0.008324 -0.002045 -0.008698
17 -0.005259 -0.025364 -0.009575
18 0.001354 -0.003687 -0.001749
19 -0.016103 -0.014723 0.008857
20 -0.012480 0.014926 -0.014143
21 0.005071 -0.005229 0.007417
22 -0.011982 0.023189 0.015424
23 0.011604 0.003557 -0.011543
24 0.002417 0.009512 -0.009525
25 0.016641 -0.007682 0.005123
26 0.003071 -0.006670 0.026474
27 -0.014268 -0.022450 0.007731
28 0.014492 -0.015232 -0.004271
29 -0.002966 -0.005024 0.026889
30 -0.012886 0.000960 0.010118
31 0.000038 -0.000898 -0.002459
32 0.014419 -0.004032 0.008354
33 -0.008859 -0.012317 -0.018723
34 0.007194 -0.002451 -0.002189
35 -0.003895 -0.002950 -0.006647
36 0.009830 -0.009960 -0.005864
37 0.003752 -0.003034 -0.006169
38 0.005172 0.009287 0.011188
39 -0.010116 0.010240 0.013182
40 -0.012070 0.000583 -0.006149
41 0.003878 0.006543 -0.005459
42 -0.001132 -0.009210 0.010228
43 0.006004 0.016384 0.000350
44 0.016653 0.004041 0.008139
45 -0.002880 -0.004241 0.007634
46 0.011192 -0.022519 -0.004186
47 0.008529 -0.006775 -0.013632
48 0.016628 0.000158 0.003546
49 -0.079113 -0.075334 0.959334
50 -0.020240 0.016084 0.224247
51 0.016972 0.014153 0.222412
52 0.079457 -0.063789 0.978896
53 0.050660 -0.056880 0.373673
54 -0.045782 -0.057759 0.367277
55 -0.040601 0.087477 0.465808
56 0.010053 0.024881 0.152485
57 0.088942 0.085811 0.614777
58 -0.094979 0.083738 0.588752
59 -0.016284 0.020624 0.169848
60 0.041184 0.090018 0.470706
61 0.062111 0.031755 -0.023172
62 0.071465 -0.083240 -0.092671
63 0.004209 0.000357 -0.062242
64 -0.008429 0.000380 -0.062519
65 -0.065260 -0.081168 -0.098061
66 -0.050785 0.032192 -0.017507
67 -0.024569 0.006199 -0.185413
68 -0.091281 0.038884 -0.265371
69 -0.061778 -0.010888 -0.172947
70 0.069924 -0.001089 -0.177945
71 0.089616 0.046623 -0.267513
72 0.024894 0.015023 -0.188619
73 -0.011171 0.009248 0.042437
74 -0.010196 0.009611 0.023954
75 0.005357 0.008827 0.066908
76 0.001942 0.007550 0.067020
77 0.010691 0.009648 0.019314
78 0.012520 0.006110 0.037962
79 0.007694 0.000210 0.092080
80 0.015351 -0.003616 0.060317
81 0.007135 0.005119 0.047861
82 -0.007542 0.004882 0.050395
83 -0.012688 -0.004866 0.064574
84 -0.005578 -0.002694 0.098677
85 0.006078 0.041046 0.059807
86 -0.003060 0.041914 0.060030
87 -0.016307 0.035837 0.048104
88 -0.012165 0.044302 0.049028
89 0.008188 0.042500 0.048508
90 0.012166 0.030566 0.047816
91 -0.013150 -0.015986 -0.133728
92 -0.005453 -0.020196 -0.131267
93 0.006244 -0.015164 -0.128831
94 0.015301 -0.024059 -0.142243
95 0.005962 -0.023002 -0.148136
96 -0.010375 -0.023080 -0.145580
97 0.003397 0.023227 0.172497
98 0.003294 0.019958 0.170165
99 -0.001123 0.022090 0.167450
100 0.000750 0.021347 0.166327
101 -0.001749 0.020164 0.171754
102 -0.002431 0.022738 0.172738
103 0.000350 -0.019589 0.025333
104 -0.000872 -0.019513 0.028692
105 -0.002232 -0.018730 0.029799
106 0.000727 -0.018140 0.028976
107 0.002247 -0.018571 0.028291
108 0.001392 -0.018323 0.025814
109 0.000116 -0.167434 -0.175809
110 -0.000511 -0.165907 -0.175990
111 -0.002221 -0.168687 -0.173161
112 -0.001890 -0.165473 -0.174002
113 0.001023 -0.166009 -0.175259
114 0.001486 -0.168071 -0.173357
115 -0.001280 0.068086 -0.204339
116 0.000189 0.067949 -0.203826
117 0.001862 0.068566 -0.204860
118 0.000475 0.066595 -0.208014
119 -0.000886 0.066037 -0.208070
120 -0.002533 0.068154 -0.204903
121 -0.000199 0.066551 -0.341258
122 0.000002 0.066697 -0.338969
123 -0.000544 0.067166 -0.336395
124 -0.000423 0.067687 -0.335993
125 0.000630 0.066087 -0.349535
126 0.000666 0.065003 -0.351070
127 -0.000011 -0.029770 -0.204665
128 0.000024 -0.030120 -0.207181
129 -0.000045 -0.030767 -0.209690
130 -0.000116 -0.030687 -0.209370
131 0.000071 -0.028764 -0.196346
132 0.000025 -0.028678 -0.195669
133 -0.020757 0.036870 -0.019279
134 0.051463 -0.017452 -0.019503
----------------------------------------
Tot 0.001728 -0.134764 -0.318556
----------------------------------------
Max 0.978896
Res 0.121476 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.051463 constrained
Stress-tensor-Voigt (kbar): -17.99 -18.18 -8.14 0.00 -0.62 0.00
(Free)E + p*V (eV/cell) -118041.4226
Target enthalpy (eV/cell) -118090.2935
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.812 -0.019 1.739 1.745 1.733 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.739 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.860 -0.036 1.668 1.863 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.781 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.721 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.148 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.770 1.817 -0.022 1.743 1.747 1.742 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
9 6.770 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.768 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.760 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.742 1.746 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.858 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.775 1.731 1.775 -0.108 -0.098 -0.107
0.007 0.008 0.006 0.007 0.007
33 6.782 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.773 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.771 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.167 0.299 0.302 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.009 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.367 0.220 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
17 11.166 0.299 0.301 1.981 1.968 1.968 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.207
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.218
20 11.175 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.166 0.319 0.287 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.320 0.287 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.352 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.181 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.179 0.350 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.230 0.228
40 11.239 0.446 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.364 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.338 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.341 0.239 1.977 1.979 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.392 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.388 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.323 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.110 0.067 0.107 0.143
134 2.068 0.503 0.035 0.207 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.107 0.143
mulliken: Qtot = 1128.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0031
* Maximum dynamic memory allocated = 388 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
0.46488242 0.42214583 0.38103081 1 1 O
0.50385595 0.92221798 0.38089285 1 2 O
0.99142458 0.17248504 0.38175405 1 3 O
0.97614898 0.67228949 0.38094217 1 4 O
0.64710975 0.14894042 0.38050287 1 5 O
0.65109587 0.66634997 0.38216234 1 6 O
0.81371079 0.41220444 0.38050101 1 7 O
0.79982682 0.93090843 0.38065883 1 8 O
0.16895950 0.43064817 0.38073192 1 9 O
0.15505721 0.91175138 0.38097434 1 10 O
0.31873136 0.16681633 0.38238300 1 11 O
0.32150381 0.64874077 0.38053126 1 12 O
0.64940958 0.32844946 0.37149178 2 13 Zn
0.66209971 0.80963905 0.36151187 2 14 Zn
0.98448382 0.33728300 0.36999274 2 15 Zn
0.98440759 0.83760523 0.36994447 2 16 Zn
0.30654931 0.30954630 0.36152404 2 17 Zn
0.31920737 0.82849394 0.37142216 2 18 Zn
0.45368470 0.08773456 0.36101790 2 19 Zn
0.51476864 0.58771584 0.36107292 2 20 Zn
0.15135365 0.07881763 0.37177470 2 21 Zn
0.12071534 0.59850632 0.36157325 2 22 Zn
0.84849285 0.09880937 0.36160954 2 23 Zn
0.81718633 0.57871863 0.37021127 2 24 Zn
0.64648285 0.33009995 0.32739515 1 25 O
0.65297549 0.83093443 0.32151094 1 26 O
0.98917768 0.33570257 0.32593249 1 27 O
0.97979055 0.83577541 0.32587869 1 28 O
0.31564683 0.33088682 0.32154352 1 29 O
0.32208273 0.83027168 0.32745766 1 30 O
0.48314760 0.08315318 0.32105267 1 31 O
0.48542903 0.58301374 0.32109545 1 32 O
0.15160426 0.08121848 0.32545226 1 33 O
0.14941104 0.58898074 0.32146869 1 34 O
0.81924935 0.08915215 0.32154240 1 35 O
0.81719044 0.58105447 0.32484024 1 36 O
0.81709622 0.41240389 0.31138665 2 37 Zn
0.82026689 0.92060277 0.30890821 2 38 Zn
0.14855390 0.42049808 0.30888044 2 39 Zn
0.15162394 0.91295657 0.31144853 2 40 Zn
0.48692049 0.41216570 0.30910777 2 41 Zn
0.48177380 0.91217309 0.30913608 2 42 Zn
0.65051457 0.17184229 0.30791273 2 43 Zn
0.65976636 0.66199620 0.30719386 2 44 Zn
0.30820355 0.16180803 0.30726822 2 45 Zn
0.31820278 0.67169985 0.30806278 2 46 Zn
0.99465618 0.17159486 0.30896364 2 47 Zn
0.97454139 0.67186709 0.30885018 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31906079 0.50174066 0.39161890 4 133 Al
0.64981953 0.00167312 0.39151217 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.6555 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2947 -118090.3309 -118090.3309 0.0149 -4.2236
Dipole moment in unit cell = 0.0000 -0.0000 -4.2963 D
Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e
siesta: 2 -118090.2989 -118090.2960 -118090.2960 0.0030 -4.2223
Dipole moment in unit cell = 0.0000 -0.0000 -4.4832 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 3 -118090.2957 -118090.3137 -118090.3137 0.0075 -4.2263
Dipole moment in unit cell = 0.0000 -0.0000 -4.5885 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 4 -118090.2948 -118090.2981 -118090.2981 0.0015 -4.2247
Dipole moment in unit cell = 0.0000 -0.0000 -4.5933 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 5 -118090.2947 -118090.2972 -118090.2972 0.0012 -4.2253
Dipole moment in unit cell = 0.0000 -0.0000 -4.5857 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 6 -118090.2948 -118090.2949 -118090.2949 0.0004 -4.2246
Dipole moment in unit cell = 0.0000 -0.0000 -4.5859 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2949
siesta: Atomic forces (eV/Ang):
1 -0.021441 0.025158 -0.008913
2 0.027571 0.019603 0.002173
3 -0.004741 0.000898 0.004204
4 -0.030312 0.025876 0.016668
5 0.003269 -0.014653 -0.001712
6 -0.014515 -0.020293 0.000698
7 0.011482 0.022459 0.001784
8 0.042964 -0.026709 -0.011263
9 -0.004616 0.014732 -0.004403
10 -0.014164 -0.022582 0.003532
11 -0.007492 -0.010574 0.014090
12 -0.000931 0.038192 -0.014174
13 -0.008008 0.007117 -0.012820
14 -0.005408 -0.028314 0.023311
15 0.003792 0.009176 0.002746
16 -0.006807 -0.006147 0.000114
17 0.010956 -0.011067 0.020796
18 0.002164 0.007634 -0.001681
19 0.011294 0.002675 0.017835
20 0.013156 0.002176 0.030059
21 -0.000911 0.004946 0.010276
22 0.023496 -0.025510 -0.026389
23 -0.007284 0.005615 -0.007675
24 0.002574 -0.018922 -0.007805
25 0.002397 0.001395 -0.007531
26 0.017513 0.000842 -0.008287
27 -0.006376 -0.005949 -0.000519
28 -0.002826 0.001275 0.003133
29 0.001663 0.009054 -0.011924
30 -0.003561 -0.016938 -0.002866
31 0.011679 -0.001912 -0.016930
32 0.004097 -0.001553 -0.011275
33 -0.015221 -0.008489 -0.008994
34 -0.001890 0.012349 -0.005846
35 0.007990 0.010280 -0.013939
36 0.005867 -0.004314 -0.003507
37 0.001718 0.004369 -0.009285
38 -0.005829 -0.015899 0.012416
39 0.003311 -0.014481 0.022794
40 0.004511 -0.005850 -0.011162
41 -0.010512 -0.029352 0.016352
42 0.000742 -0.005084 -0.000883
43 -0.009152 -0.008838 0.010646
44 0.011177 0.014053 -0.006874
45 0.019106 0.014983 -0.004303
46 -0.001248 0.024956 0.003171
47 -0.007456 0.004094 -0.008584
48 0.001596 -0.001994 0.005203
49 -0.078307 -0.076472 0.957598
50 -0.018516 0.015376 0.229710
51 0.014504 0.014436 0.222849
52 0.077685 -0.064393 0.976026
53 0.051960 -0.055406 0.368360
54 -0.046207 -0.058971 0.376513
55 -0.039309 0.088357 0.454126
56 0.010673 0.023867 0.157435
57 0.087558 0.084883 0.607379
58 -0.093049 0.082916 0.585866
59 -0.017497 0.020714 0.170207
60 0.041705 0.088332 0.470736
61 0.061830 0.029323 -0.024720
62 0.070372 -0.083548 -0.092286
63 0.000562 -0.001819 -0.060111
64 -0.006437 0.001924 -0.063954
65 -0.061384 -0.081815 -0.099113
66 -0.050707 0.031320 -0.018936
67 -0.025719 0.003494 -0.182268
68 -0.089644 0.040853 -0.263647
69 -0.061825 -0.009103 -0.174383
70 0.069810 -0.000159 -0.178841
71 0.090786 0.048121 -0.269641
72 0.023230 0.015641 -0.185653
73 -0.011164 0.009586 0.043210
74 -0.009924 0.009567 0.023912
75 0.005886 0.009185 0.066366
76 0.001851 0.007388 0.067171
77 0.010059 0.009688 0.019034
78 0.012547 0.006168 0.038212
79 0.007793 0.000718 0.092134
80 0.015037 -0.004031 0.060064
81 0.007006 0.004750 0.048064
82 -0.007580 0.004621 0.050412
83 -0.012699 -0.004996 0.065119
84 -0.005327 -0.002704 0.098191
85 0.006407 0.041000 0.059459
86 -0.003154 0.042028 0.059887
87 -0.016244 0.035626 0.048643
88 -0.012136 0.044554 0.048933
89 0.007806 0.042279 0.048223
90 0.012208 0.030827 0.048020
91 -0.013026 -0.016013 -0.133717
92 -0.005339 -0.020169 -0.131117
93 0.006322 -0.015002 -0.128843
94 0.015131 -0.024407 -0.142209
95 0.005769 -0.022980 -0.148283
96 -0.010317 -0.023079 -0.145206
97 0.003384 0.023260 0.172492
98 0.003295 0.019879 0.170171
99 -0.001200 0.022087 0.167509
100 0.000765 0.021287 0.166340
101 -0.001660 0.020222 0.171820
102 -0.002444 0.022656 0.172746
103 0.000348 -0.019620 0.025426
104 -0.000829 -0.019450 0.028707
105 -0.002201 -0.018731 0.029879
106 0.000702 -0.018100 0.028864
107 0.002219 -0.018570 0.028361
108 0.001356 -0.018313 0.025753
109 0.000083 -0.167464 -0.175733
110 -0.000512 -0.165829 -0.175961
111 -0.002193 -0.168701 -0.173111
112 -0.001882 -0.165401 -0.173989
113 0.001024 -0.166008 -0.175274
114 0.001476 -0.167995 -0.173327
115 -0.001268 0.068032 -0.204350
116 0.000214 0.067945 -0.203806
117 0.001852 0.068516 -0.204882
118 0.000441 0.066588 -0.207955
119 -0.000890 0.065961 -0.208044
120 -0.002523 0.068169 -0.204854
121 -0.000189 0.066582 -0.341177
122 0.000008 0.066692 -0.338902
123 -0.000549 0.067186 -0.336318
124 -0.000424 0.067686 -0.335913
125 0.000612 0.066121 -0.349459
126 0.000659 0.064994 -0.351001
127 -0.000009 -0.029782 -0.204750
128 0.000023 -0.030133 -0.207267
129 -0.000045 -0.030778 -0.209776
130 -0.000117 -0.030697 -0.209455
131 0.000070 -0.028775 -0.196432
132 0.000026 -0.028690 -0.195754
133 0.016625 -0.051362 -0.017651
134 -0.066158 0.041993 -0.011631
----------------------------------------
Tot 0.024456 -0.067584 -0.287313
----------------------------------------
Max 0.976026
Res 0.121282 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.066158 constrained
Stress-tensor-Voigt (kbar): -17.99 -18.23 -8.22 0.03 -0.64 0.02
(Free)E + p*V (eV/cell) -118041.2851
Target enthalpy (eV/cell) -118090.2949
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.812 -0.019 1.738 1.745 1.731 -0.096 -0.084 -0.098
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.746 1.731 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.861 -0.036 1.668 1.862 1.688 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.868 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.772 1.818 -0.023 1.744 1.747 1.744 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.762 1.808 -0.018 1.723 1.747 1.754 -0.101 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.858 -0.039 1.757 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.857 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.039 1.735 1.751 1.739 -0.095 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.740 1.778 -0.106 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.389 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.166 0.298 0.302 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.972 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.191 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.165 0.298 0.302 1.981 1.968 1.968 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.208
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.230 0.223
19 11.173 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.218
20 11.175 0.304 0.303 1.973 1.977 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.165 0.317 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.165 0.319 0.288 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.209 0.353 0.236 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.228
40 11.238 0.445 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.186 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.187 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.227 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.107 0.143
134 2.068 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.114
0.145 0.111 0.067 0.107 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 389 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
0.46485797 0.42219064 0.38106139 1 1 O
0.50390369 0.92219343 0.38092462 1 2 O
0.99148611 0.17252202 0.38173908 1 3 O
0.97606489 0.67234337 0.38094731 1 4 O
0.64698158 0.14894526 0.38051240 1 5 O
0.65107239 0.66632138 0.38216257 1 6 O
0.81375228 0.41221907 0.38050253 1 7 O
0.79988518 0.93091808 0.38068419 1 8 O
0.16897071 0.43069656 0.38077671 1 9 O
0.15503692 0.91171845 0.38096966 1 10 O
0.31879677 0.16676975 0.38239993 1 11 O
0.32154686 0.64881246 0.38051848 1 12 O
0.64938648 0.32846148 0.37150018 2 13 Zn
0.66214594 0.80963832 0.36151933 2 14 Zn
0.98453432 0.33731394 0.36999461 2 15 Zn
0.98439016 0.83761011 0.36994654 2 16 Zn
0.30659244 0.30956285 0.36154778 2 17 Zn
0.31923169 0.82852596 0.37142162 2 18 Zn
0.45374090 0.08776524 0.36101410 2 19 Zn
0.51479301 0.58768570 0.36108535 2 20 Zn
0.15137536 0.07881451 0.37177631 2 21 Zn
0.12072462 0.59845743 0.36157076 2 22 Zn
0.84845972 0.09878619 0.36161879 2 23 Zn
0.81718199 0.57869303 0.37021158 2 24 Zn
0.64640347 0.33011968 0.32739704 1 25 O
0.65300207 0.83094174 0.32150309 1 26 O
0.98922214 0.33581837 0.32592772 1 27 O
0.97972352 0.83585888 0.32588061 1 28 O
0.31564907 0.33088836 0.32154960 1 29 O
0.32216006 0.83027173 0.32744921 1 30 O
0.48317245 0.08313223 0.32104598 1 31 O
0.48536936 0.58301147 0.32109462 1 32 O
0.15162162 0.08125946 0.32546013 1 33 O
0.14934971 0.58903759 0.32146310 1 34 O
0.81929238 0.08919942 0.32154427 1 35 O
0.81712560 0.58107923 0.32484399 1 36 O
0.81707361 0.41242777 0.31138557 2 37 Zn
0.82020554 0.92059732 0.30890370 2 38 Zn
0.14864678 0.42049959 0.30887996 2 39 Zn
0.15165534 0.91296078 0.31145054 2 40 Zn
0.48685468 0.41213763 0.30911490 2 41 Zn
0.48181306 0.91217415 0.30912535 2 42 Zn
0.65049848 0.17181268 0.30792659 2 43 Zn
0.65970086 0.66200161 0.30718997 2 44 Zn
0.30824506 0.16183237 0.30726434 2 45 Zn
0.31817128 0.67176837 0.30806469 2 46 Zn
0.99464849 0.17164257 0.30897543 2 47 Zn
0.97447036 0.67188386 0.30885442 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31911101 0.50175757 0.39163931 4 133 Al
0.64969521 0.00173371 0.39153602 4 134 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 804 10884 12612
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 80
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 -0.0000 -4.5548 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118090.2952 -118090.2824 -118090.2824 0.0014 -4.2299
Dipole moment in unit cell = 0.0000 -0.0000 -4.6741 D
Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 2 -118090.2947 -118090.2944 -118090.2944 0.0011 -4.2253
Dipole moment in unit cell = 0.0000 -0.0000 -4.6003 D
Electric field for dipole correction = 0.000000 0.000000 0.001272 Ry/Bohr/e
siesta: 3 -118090.2950 -118090.2872 -118090.2872 0.0007 -4.2259
Dipole moment in unit cell = 0.0000 -0.0000 -4.5771 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 4 -118090.2951 -118090.2928 -118090.2928 0.0002 -4.2231
Dipole moment in unit cell = 0.0000 -0.0000 -4.5755 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: E_KS(eV) = -118090.2930
siesta: Atomic forces (eV/Ang):
1 -0.006366 0.012947 -0.012519
2 0.011878 0.015909 -0.004307
3 -0.009173 -0.002172 0.003420
4 -0.015680 0.012696 0.009222
5 0.006725 -0.006794 -0.004235
6 -0.007844 -0.015949 0.003781
7 0.005288 0.014730 0.002430
8 0.012803 -0.012354 -0.006246
9 -0.005003 0.008577 -0.010991
10 -0.010387 -0.015873 0.003812
11 -0.009612 -0.006113 0.008470
12 -0.000915 0.019320 -0.004656
13 -0.001058 0.008534 -0.014341
14 -0.008328 -0.022999 0.015800
15 -0.000490 0.007693 -0.000545
16 -0.006387 -0.005133 -0.003268
17 0.004825 -0.015029 0.010780
18 0.000846 0.004938 -0.002241
19 0.002325 -0.003092 0.014892
20 0.004664 0.005065 0.016024
21 0.001407 0.001823 0.009081
22 0.011207 -0.003262 -0.009092
23 -0.003674 0.008089 -0.011343
24 0.000998 -0.008138 -0.008051
25 0.006570 -0.001464 -0.003917
26 0.012909 -0.002452 0.002241
27 -0.008870 -0.011967 0.002046
28 0.002280 -0.004175 0.001301
29 0.000452 0.004229 -0.001032
30 -0.006702 -0.012313 0.001388
31 0.007667 -0.000678 -0.012506
32 0.007690 -0.001218 -0.005045
33 -0.014217 -0.010049 -0.011552
34 0.000883 0.007701 -0.005170
35 0.005613 0.005410 -0.011709
36 0.007722 -0.006337 -0.004112
37 0.003006 0.001440 -0.007890
38 -0.002999 -0.008084 0.012310
39 -0.000691 -0.005008 0.019988
40 -0.000747 -0.003651 -0.009571
41 -0.006279 -0.018697 0.008891
42 -0.000879 -0.005814 0.002557
43 -0.008084 0.000726 0.006785
44 0.013258 0.009892 -0.002149
45 0.012873 0.009008 -0.000846
46 0.002435 0.008125 -0.001199
47 -0.003080 0.001259 -0.011588
48 0.007762 0.001012 0.006437
49 -0.078463 -0.075939 0.958490
50 -0.018923 0.015464 0.228494
51 0.015018 0.014351 0.223306
52 0.078193 -0.064011 0.977012
53 0.051543 -0.055973 0.370297
54 -0.046097 -0.058698 0.374140
55 -0.039819 0.088190 0.457904
56 0.010282 0.024218 0.156325
57 0.087869 0.085182 0.609779
58 -0.093782 0.082831 0.587051
59 -0.017038 0.020758 0.170353
60 0.041574 0.089086 0.471078
61 0.061869 0.030065 -0.024335
62 0.070643 -0.083379 -0.092577
63 0.001740 -0.001218 -0.060968
64 -0.007131 0.001424 -0.063767
65 -0.062532 -0.081544 -0.098825
66 -0.050631 0.031618 -0.018796
67 -0.025338 0.004335 -0.183467
68 -0.090015 0.040209 -0.264393
69 -0.061721 -0.009676 -0.174209
70 0.069747 -0.000457 -0.178645
71 0.090374 0.047609 -0.269097
72 0.023687 0.015531 -0.186992
73 -0.011128 0.009549 0.043048
74 -0.010018 0.009549 0.023993
75 0.005694 0.009111 0.066535
76 0.001880 0.007396 0.067167
77 0.010227 0.009666 0.019215
78 0.012510 0.006154 0.038168
79 0.007766 0.000537 0.092115
80 0.015121 -0.003878 0.060151
81 0.007028 0.004865 0.048071
82 -0.007537 0.004742 0.050463
83 -0.012676 -0.004978 0.065020
84 -0.005386 -0.002725 0.098299
85 0.006311 0.040988 0.059481
86 -0.003104 0.041986 0.059871
87 -0.016261 0.035668 0.048452
88 -0.012140 0.044465 0.048923
89 0.007915 0.042335 0.048220
90 0.012197 0.030755 0.047938
91 -0.013085 -0.015981 -0.133775
92 -0.005379 -0.020176 -0.131253
93 0.006306 -0.015049 -0.128914
94 0.015182 -0.024308 -0.142256
95 0.005839 -0.022969 -0.148309
96 -0.010331 -0.023073 -0.145336
97 0.003385 0.023284 0.172508
98 0.003287 0.019917 0.170179
99 -0.001185 0.022107 0.167505
100 0.000750 0.021329 0.166333
101 -0.001694 0.020224 0.171810
102 -0.002440 0.022703 0.172758
103 0.000342 -0.019619 0.025417
104 -0.000845 -0.019490 0.028728
105 -0.002219 -0.018753 0.029876
106 0.000716 -0.018125 0.028936
107 0.002239 -0.018587 0.028358
108 0.001368 -0.018340 0.025790
109 0.000092 -0.167460 -0.175788
110 -0.000512 -0.165855 -0.176001
111 -0.002202 -0.168705 -0.173154
112 -0.001885 -0.165423 -0.174019
113 0.001023 -0.166011 -0.175298
114 0.001481 -0.168016 -0.173363
115 -0.001269 0.068054 -0.204365
116 0.000203 0.067954 -0.203832
117 0.001858 0.068535 -0.204896
118 0.000450 0.066598 -0.207998
119 -0.000889 0.065993 -0.208079
120 -0.002526 0.068168 -0.204895
121 -0.000189 0.066584 -0.341084
122 -0.000002 0.066711 -0.338802
123 -0.000542 0.067198 -0.336230
124 -0.000426 0.067705 -0.335824
125 0.000618 0.066125 -0.349376
126 0.000660 0.065010 -0.350910
127 -0.000009 -0.029795 -0.204837
128 0.000023 -0.030145 -0.207356
129 -0.000045 -0.030790 -0.209864
130 -0.000116 -0.030710 -0.209543
131 0.000070 -0.028787 -0.196521
132 0.000025 -0.028703 -0.195843
133 0.003558 -0.021580 -0.018679
134 -0.023114 0.021444 -0.015879
----------------------------------------
Tot 0.014648 -0.074335 -0.299256
----------------------------------------
Max 0.977012
Res 0.121178 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023114 constrained
Stress-tensor-Voigt (kbar): -17.99 -18.21 -8.19 0.02 -0.63 0.02
(Free)E + p*V (eV/cell) -118041.3319
Target enthalpy (eV/cell) -118090.2930
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.812 -0.019 1.738 1.745 1.732 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
2 6.757 1.812 -0.019 1.738 1.746 1.731 -0.096 -0.084 -0.099
0.006 0.005 0.003 0.006 0.008
3 6.780 1.861 -0.036 1.668 1.862 1.687 -0.078 -0.137 -0.079
0.006 0.007 0.005 0.006 0.006
4 6.782 1.859 -0.036 1.667 1.867 1.686 -0.078 -0.137 -0.078
0.006 0.007 0.005 0.006 0.006
5 6.761 1.808 -0.018 1.720 1.747 1.754 -0.100 -0.083 -0.095
0.008 0.007 0.003 0.003 0.006
6 6.766 1.882 -0.042 1.672 1.794 1.708 -0.074 -0.124 -0.083
0.005 0.007 0.008 0.008 0.006
7 6.791 1.841 -0.030 1.691 1.926 1.640 -0.081 -0.149 -0.075
0.007 0.006 0.004 0.006 0.005
8 6.771 1.818 -0.023 1.744 1.747 1.744 -0.097 -0.085 -0.105
0.007 0.005 0.004 0.006 0.008
9 6.771 1.817 -0.023 1.743 1.746 1.744 -0.097 -0.085 -0.104
0.007 0.005 0.004 0.006 0.008
10 6.792 1.841 -0.030 1.689 1.928 1.642 -0.080 -0.149 -0.075
0.007 0.006 0.003 0.006 0.005
11 6.769 1.881 -0.042 1.674 1.796 1.709 -0.075 -0.125 -0.084
0.005 0.007 0.008 0.008 0.006
12 6.761 1.808 -0.018 1.722 1.747 1.754 -0.100 -0.083 -0.094
0.008 0.007 0.003 0.003 0.006
25 6.785 1.858 -0.038 1.764 1.717 1.755 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
26 6.822 1.859 -0.045 1.778 1.736 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
27 6.792 1.858 -0.039 1.758 1.741 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.792 1.858 -0.039 1.757 1.742 1.747 -0.100 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.822 1.859 -0.045 1.779 1.735 1.775 -0.109 -0.099 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.786 1.857 -0.038 1.764 1.717 1.757 -0.101 -0.101 -0.100
0.006 0.006 0.006 0.007 0.006
31 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
32 6.818 1.860 -0.045 1.776 1.731 1.776 -0.108 -0.098 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.783 1.862 -0.039 1.734 1.751 1.739 -0.096 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.823 1.860 -0.045 1.772 1.739 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.822 1.860 -0.045 1.772 1.738 1.778 -0.106 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
36 6.791 1.860 -0.040 1.739 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.759 1.750 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
51 6.830 1.854 -0.043 1.774 1.756 1.770 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.806 1.855 -0.040 1.759 1.749 1.756 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.827 1.854 -0.042 1.773 1.754 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
55 6.826 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.763 1.755 1.763 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.818 1.855 -0.042 1.763 1.756 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.831 1.856 -0.044 1.772 1.760 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.767 1.755 1.772 -0.105 -0.106 -0.105
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 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
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 1.769 -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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.041 1.767 1.747 1.771 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.767 1.748 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.819 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
102 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.173 0.390 0.195 1.971 1.984 1.975 1.983 1.974 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
14 11.167 0.298 0.302 1.981 1.968 1.968 1.981 1.971 0.005
0.007 0.008 0.007 0.003 0.227 0.233 0.208
15 11.192 0.369 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.221
16 11.190 0.367 0.219 1.975 1.982 1.975 1.981 1.971 0.006
0.005 0.008 0.005 0.007 0.234 0.235 0.220
17 11.165 0.298 0.302 1.981 1.968 1.968 1.980 1.971 0.005
0.007 0.009 0.007 0.003 0.226 0.233 0.208
18 11.173 0.390 0.195 1.971 1.983 1.975 1.983 1.975 0.008
0.005 0.008 0.006 0.008 0.214 0.229 0.223
19 11.174 0.304 0.303 1.973 1.976 1.967 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.218
20 11.175 0.304 0.303 1.973 1.977 1.968 1.971 1.979 0.004
0.007 0.009 0.007 0.005 0.217 0.234 0.219
21 11.209 0.362 0.233 1.972 1.981 1.973 1.983 1.973 0.006
0.005 0.007 0.002 0.006 0.240 0.232 0.234
22 11.165 0.318 0.288 1.972 1.979 1.969 1.971 1.978 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
23 11.166 0.320 0.288 1.972 1.979 1.969 1.971 1.979 0.004
0.006 0.009 0.007 0.006 0.209 0.232 0.217
24 11.208 0.353 0.237 1.973 1.980 1.974 1.982 1.974 0.006
0.005 0.007 0.003 0.005 0.242 0.235 0.235
37 11.235 0.442 0.182 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.234 0.227 0.232
38 11.179 0.352 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.229
39 11.179 0.351 0.226 1.977 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.228
40 11.238 0.445 0.180 1.978 1.980 1.977 1.979 1.976 0.005
0.005 0.008 0.005 0.006 0.235 0.227 0.232
41 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
42 11.188 0.365 0.220 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
43 11.187 0.369 0.217 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
44 11.191 0.339 0.240 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.235
45 11.195 0.341 0.239 1.977 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.230 0.236 0.236
46 11.186 0.369 0.216 1.977 1.979 1.974 1.979 1.978 0.005
0.005 0.007 0.006 0.005 0.229 0.227 0.230
47 11.219 0.391 0.212 1.977 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.233 0.234
48 11.214 0.387 0.213 1.977 1.979 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.005 0.233 0.232 0.233
61 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.231
62 11.176 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 0.233 0.232
63 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 0.229 0.228 0.231
64 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 0.229 0.228 0.231
65 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 0.232
66 11.162 0.322 0.240 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 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 0.229 0.228 0.228
68 11.182 0.348 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
69 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 0.231 0.232 0.229
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 0.231 0.232 0.229
71 11.182 0.347 0.228 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.230 0.234 0.230
72 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 0.229 0.228 0.228
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 0.231
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 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.231
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
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 0.008 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 0.007 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 0.007 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.068 0.503 0.035 0.208 0.245 0.206 0.113 0.072 0.114
0.145 0.111 0.067 0.107 0.143
134 2.068 0.502 0.035 0.207 0.245 0.206 0.114 0.072 0.114
0.145 0.111 0.067 0.107 0.143
mulliken: Qtot = 1128.000
* Maximum dynamic memory allocated = 390 MB
outcoor: Relaxed atomic coordinates (fractional):
0.46485797 0.42219064 0.38106139 1 1 O
0.50390369 0.92219343 0.38092462 1 2 O
0.99148611 0.17252202 0.38173908 1 3 O
0.97606489 0.67234337 0.38094731 1 4 O
0.64698158 0.14894526 0.38051240 1 5 O
0.65107239 0.66632138 0.38216257 1 6 O
0.81375228 0.41221907 0.38050253 1 7 O
0.79988518 0.93091808 0.38068419 1 8 O
0.16897071 0.43069656 0.38077671 1 9 O
0.15503692 0.91171845 0.38096966 1 10 O
0.31879677 0.16676975 0.38239993 1 11 O
0.32154686 0.64881246 0.38051848 1 12 O
0.64938648 0.32846148 0.37150018 2 13 Zn
0.66214594 0.80963832 0.36151933 2 14 Zn
0.98453432 0.33731394 0.36999461 2 15 Zn
0.98439016 0.83761011 0.36994654 2 16 Zn
0.30659244 0.30956285 0.36154778 2 17 Zn
0.31923169 0.82852596 0.37142162 2 18 Zn
0.45374090 0.08776524 0.36101410 2 19 Zn
0.51479301 0.58768570 0.36108535 2 20 Zn
0.15137536 0.07881451 0.37177631 2 21 Zn
0.12072462 0.59845743 0.36157076 2 22 Zn
0.84845972 0.09878619 0.36161879 2 23 Zn
0.81718199 0.57869303 0.37021158 2 24 Zn
0.64640347 0.33011968 0.32739704 1 25 O
0.65300207 0.83094174 0.32150309 1 26 O
0.98922214 0.33581837 0.32592772 1 27 O
0.97972352 0.83585888 0.32588061 1 28 O
0.31564907 0.33088836 0.32154960 1 29 O
0.32216006 0.83027173 0.32744921 1 30 O
0.48317245 0.08313223 0.32104598 1 31 O
0.48536936 0.58301147 0.32109462 1 32 O
0.15162162 0.08125946 0.32546013 1 33 O
0.14934971 0.58903759 0.32146310 1 34 O
0.81929238 0.08919942 0.32154427 1 35 O
0.81712560 0.58107923 0.32484399 1 36 O
0.81707361 0.41242777 0.31138557 2 37 Zn
0.82020554 0.92059732 0.30890370 2 38 Zn
0.14864678 0.42049959 0.30887996 2 39 Zn
0.15165534 0.91296078 0.31145054 2 40 Zn
0.48685468 0.41213763 0.30911490 2 41 Zn
0.48181306 0.91217415 0.30912535 2 42 Zn
0.65049848 0.17181268 0.30792659 2 43 Zn
0.65970086 0.66200161 0.30718997 2 44 Zn
0.30824506 0.16183237 0.30726434 2 45 Zn
0.31817128 0.67176837 0.30806469 2 46 Zn
0.99464849 0.17164257 0.30897543 2 47 Zn
0.97447036 0.67188386 0.30885442 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.31911101 0.50175757 0.39163931 4 133 Al
0.64969521 0.00173371 0.39153602 4 134 Al
coxmol: Writing XMOL coordinates into file pos-6.xyz
coceri: Writing CERIUS coordinates into file pos-6.xtl
Writing WFSX for COOP/COHP in pos-6.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 5
Number of Spins = 1
Number of basis orbs = 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 -23.45 -23.44 -23.39 -23.39 -23.28 -23.28 -23.21 -23.18 -22.60 -22.59
-22.57 -22.51 -22.50 -22.37 -22.30 -22.28 -22.22 -22.20 -22.15 -22.12
-22.11 -22.06 -22.05 -22.04 -21.98 -21.97 -21.93 -21.92 -21.88 -21.87
-21.85 -21.83 -21.82 -21.79 -21.78 -21.77 -21.76 -21.73 -21.71 -21.70
-21.69 -21.67 -21.66 -21.65 -21.64 -21.64 -21.63 -21.62 -21.61 -21.60
-21.59 -21.56 -21.55 -21.53 -21.52 -21.51 -21.50 -21.49 -21.49 -21.49
-21.41 -21.40 -21.11 -21.05 -20.94 -20.88 -11.97 -11.90 -11.78 -11.77
-11.75 -11.74 -11.68 -11.63 -11.21 -11.17 -11.15 -11.14 -11.12 -11.10
-11.07 -11.06 -11.04 -11.01 -10.99 -10.99 -10.97 -10.93 -10.91 -10.89
-10.87 -10.85 -10.84 -10.83 -10.83 -10.82 -10.81 -10.81 -10.80 -10.79
-10.77 -10.77 -10.77 -10.76 -10.75 -10.75 -10.74 -10.74 -10.74 -10.74
-10.73 -10.71 -10.71 -10.70 -10.70 -10.69 -10.68 -10.68 -10.67 -10.66
-10.66 -10.65 -10.65 -10.64 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62
-10.62 -10.61 -10.60 -10.60 -10.59 -10.59 -10.58 -10.57 -10.57 -10.56
-10.56 -10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.52 -10.51
-10.51 -10.50 -10.50 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46
-10.46 -10.45 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.42
-10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37
-10.37 -10.37 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.32 -10.32
-10.32 -10.31 -10.30 -10.30 -10.30 -10.29 -10.29 -10.28 -10.27 -10.27
-10.26 -10.26 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22 -10.21
-10.20 -10.20 -10.19 -10.19 -10.19 -10.18 -10.17 -10.16 -10.16 -10.15
-10.14 -10.14 -10.13 -10.12 -10.11 -10.10 -10.09 -10.09 -10.08 -10.08
-10.07 -10.07 -10.05 -10.05 -10.04 -10.03 -10.03 -10.02 -10.02 -10.00
-9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.95 -9.94
-9.94 -9.93 -9.93 -9.92 -9.91 -9.90 -9.89 -9.86 -9.85 -9.84
-9.83 -9.83 -9.82 -9.82 -9.82 -9.81 -9.80 -9.79 -9.78 -9.78
-9.78 -9.77 -9.76 -9.76 -9.75 -9.75 -9.75 -9.75 -9.74 -9.74
-9.73 -9.73 -9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.71
-9.70 -9.70 -9.70 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67
-9.66 -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 -9.59 -9.59 -9.58 -9.58 -9.58 -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 -9.51 -9.50 -9.49 -9.49 -9.48 -9.46 -9.46
-9.45 -9.45 -9.44 -9.44 -9.44 -9.43 -9.41 -9.41 -9.40 -9.39
-9.39 -9.39 -9.38 -9.37 -9.37 -9.36 -9.35 -9.35 -9.33 -9.32
-9.32 -9.32 -9.28 -9.27 -9.26 -9.24 -9.24 -9.22 -9.22 -9.21
-9.20 -9.19 -9.15 -9.14 -9.10 -9.02 -9.01 -8.96 -8.92 -8.92
-8.89 -8.89 -8.85 -8.82 -8.79 -8.78 -8.77 -8.71 -8.70 -8.68
-8.66 -8.63 -8.62 -8.57 -8.56 -8.53 -8.52 -8.49 -8.46 -8.46
-8.44 -8.41 -8.38 -8.35 -8.32 -8.28 -8.26 -8.23 -8.21 -8.16
-8.15 -8.11 -8.09 -8.05 -8.02 -7.98 -7.94 -7.88 -7.85 -7.84
-7.82 -7.77 -7.74 -7.73 -7.70 -7.66 -7.65 -7.63 -7.63 -7.60
-7.59 -7.55 -7.53 -7.51 -7.50 -7.46 -7.44 -7.39 -7.37 -7.34
-7.30 -7.30 -7.25 -7.24 -7.23 -7.20 -7.18 -7.15 -7.14 -7.11
-7.09 -7.06 -7.04 -7.02 -7.00 -6.99 -6.97 -6.95 -6.92 -6.90
-6.89 -6.87 -6.84 -6.84 -6.81 -6.80 -6.78 -6.76 -6.75 -6.73
-6.71 -6.69 -6.66 -6.64 -6.62 -6.59 -6.58 -6.56 -6.55 -6.54
-6.52 -6.51 -6.49 -6.45 -6.43 -6.42 -6.41 -6.41 -6.38 -6.36
-6.35 -6.33 -6.30 -6.29 -6.27 -6.25 -6.25 -6.24 -6.23 -6.21
-6.20 -6.18 -6.17 -6.15 -6.13 -6.12 -6.09 -6.07 -6.06 -6.03
-6.02 -6.00 -5.99 -5.97 -5.96 -5.94 -5.92 -5.90 -5.86 -5.86
-5.82 -5.81 -5.79 -5.77 -5.76 -5.75 -5.74 -5.72 -5.70 -5.66
-5.65 -5.61 -5.60 -5.60 -5.59 -5.59 -5.55 -5.54 -5.53 -5.51
-5.50 -5.49 -5.48 -5.42 -5.41 -5.39 -5.37 -5.36 -5.32 -5.27
-5.26 -5.24 -5.22 -5.21 -5.19 -5.13 -5.10 -5.10 -5.06 -4.99
-4.94 -4.91 -4.87 -4.85 -3.22 -2.70 -2.63 -2.07 -1.94 -1.47
-1.27 -1.24 -1.10 -0.89 -0.74 -0.72 -0.55 -0.51 -0.42 -0.36
-0.17 -0.09 -0.02 0.14 0.21 0.35 0.40 0.45 0.50 0.60
0.66 0.68 0.76 0.81 0.85 0.90 0.95 0.98 1.06 1.16
1.19 1.26 1.38 1.41 1.45 1.53 1.59 1.61 1.70 1.73
1.76 1.81 1.82 1.84 1.90 1.96 1.99 2.03 2.05 2.08
2.19 2.27 2.28 2.36 2.43 2.46 2.53 2.60 2.65 2.68
2.72 2.85 2.89 2.93 3.00 3.03 3.04 3.11 3.13 3.19
3.23 3.27 3.33 3.36 3.45 3.46 3.48 3.51 3.58 3.63
3.73 3.76 3.81 3.83 3.84 3.91 3.97 3.97 4.00 4.04
4.08 4.11 4.17 4.20 4.23 4.27 4.31 4.35 4.36 4.42
4.44 4.59 4.61 4.66 4.69 4.79 4.83 4.86 4.96 5.00
5.05 5.06 5.11 5.15 5.17 5.25 5.27 5.34 5.42 5.49
5.51 5.53 5.58 5.61 5.67 5.70 5.75 5.79 5.83 5.89
5.91 5.94 6.00 6.12 6.15 6.23 6.29 6.34 6.37 6.41
6.43 6.47 6.51 6.55 6.58 6.63 6.72 6.75 6.82 6.88
6.92 6.94 6.98 7.00 7.13 7.17 7.28 7.35 7.35 7.39
7.48 7.52 7.53 7.58 7.62 7.63 7.71 7.78 7.84 7.87
7.90 7.93 7.95 8.06 8.12 8.18 8.24 8.31 8.37 8.41
8.47 8.49 8.53 8.55 8.61 8.64 8.66 8.70 8.75 8.79
8.84 8.86 8.89 8.89 8.90 8.92 9.03 9.07 9.08 9.10
9.13 9.17 9.18 9.22 9.22 9.26 9.30 9.34 9.35 9.41
9.44 9.54 9.56 9.57 9.61 9.67 9.68 9.71 9.73 9.74
9.81 9.82 9.86 9.87 9.88 9.93 9.94 10.00 10.04 10.05
10.10 10.17 10.20 10.22 10.29 10.36 10.41 10.45 10.51 10.52
10.54 10.66 10.69 10.73 10.81 10.87 10.91 10.99 11.08 11.15
11.24 11.24 11.32 11.39 11.45 11.60 11.89 11.93 12.02 12.03
12.29 12.49 12.56 12.73 12.75 13.12 14.03 14.32 14.53 14.69
14.82 14.91 15.19 15.42 15.83 16.29 16.37 16.50 16.51 16.73
16.87 16.93 17.51 17.60 18.02 18.23 18.33 18.45 18.70 18.74
18.93 19.14 19.35 19.53 19.69 19.78 19.87 20.04 20.20 20.34
20.51 20.73 20.85 20.98 21.22 21.25 21.28 21.37 21.51 21.80
21.84 21.95 22.00 22.09 22.28 22.36 22.63 22.80 23.08 23.19
23.29 23.38 23.55 23.77 23.96 24.13 24.24 24.44 24.48 24.69
24.88 25.16 25.31 25.38 25.57 25.69 25.87 26.16 26.23 26.29
26.57 26.71 26.82 26.93 27.42 27.46 27.71 27.85 28.06 28.09
28.20 28.29 28.48 28.55 28.59 28.64 28.72 28.77 28.81 28.84
28.84 28.92 29.06 29.08 29.14 29.21 29.30 29.40 29.43 29.48
29.51 29.62 29.66 29.70 29.75 29.84 29.88 29.93 30.01 30.05
30.10 30.13 30.22 30.25 30.31 30.32 30.37 30.41 30.44 30.49
30.56 30.61 30.64 30.69 30.73 30.74 30.77 30.80 30.87 30.90
30.96 30.99 31.04 31.06 31.09 31.12 31.13 31.17 31.20 31.22
31.24 31.26 31.28 31.34 31.37 31.40 31.47 31.53 31.56 31.62
31.67 31.70 31.72 31.77 31.82 31.90 31.92 31.95 31.98 32.00
32.01 32.02 32.08 32.09 32.13 32.16 32.18 32.21 32.28 32.28
32.30 32.34 32.36 32.41 32.45 32.46 32.48 32.51 32.54 32.58
32.59 32.60 32.63 32.67 32.68 32.70 32.72 32.78 32.79 32.81
32.86 32.89 32.91 32.97 32.98 33.01 33.04 33.06 33.10 33.13
33.17 33.18 33.23 33.24 33.26 33.29 33.31 33.33 33.37 33.40
33.42 33.46 33.47 33.49 33.52 33.53 33.55 33.58 33.61 33.65
33.67 33.71 33.73 33.79 33.83 33.85 33.87 33.88 33.94 33.95
33.97 34.00 34.01 34.03 34.05 34.08 34.11 34.16 34.20 34.23
34.26 34.29 34.31 34.34 34.37 34.40 34.46 34.47 34.49 34.52
34.59 34.61 34.65 34.68 34.69 34.70 34.72 34.75 34.78 34.80
34.83 34.87 34.92 34.94 34.99 35.04 35.06 35.10 35.13 35.14
35.19 35.21 35.22 35.24 35.26 35.28 35.32 35.34 35.36 35.39
35.40 35.47 35.50 35.52 35.54 35.56 35.64 35.65 35.69 35.69
35.72 35.78 35.83 35.86 35.87 35.93 35.95 35.98 36.01 36.06
36.11 36.14 36.19 36.22 36.23 36.25 36.34 36.36 36.38 36.40
36.43 36.46 36.50 36.53 36.56 36.58 36.61 36.67 36.68 36.68
36.83 36.92 36.99 37.10 37.19 37.36 37.37 37.49 37.60 37.68
37.72 37.89 37.94 38.15 38.28 38.33 38.35 38.38 38.39 38.43
38.57 38.67 38.83 38.93 38.97 39.00 39.09 39.12 39.16 39.29
39.31 39.54 39.78 39.88 39.96 39.98 40.01 40.13 40.22 40.24
40.28 40.33 40.49 40.66 40.93 41.13 41.25 41.36 41.44 41.55
41.65 41.77 41.87 42.09 42.15 42.37 42.44 42.52 42.74 42.79
42.96 43.01 43.15 43.23 43.30 43.46 43.50 43.67 43.75 43.84
43.95 44.15 44.19 44.42 44.50 44.55 44.61 44.65 44.78 44.84
44.92 44.96 45.03 45.12 45.23 45.36 45.39 45.43 45.52 45.77
45.86 45.92 45.99 46.00 46.06 46.12 46.20 46.24 46.32 46.37
46.40 46.49 46.50 46.60 46.66 46.88 46.91 47.00 47.03 47.07
47.11 47.19 47.31 47.35 47.38 47.51 47.56 47.59 47.62 47.67
47.73 47.81 47.84 47.91 48.00 48.06 48.09 48.18 48.22 48.32
48.37 48.40 48.43 48.49 48.54 48.56 48.62 48.65 48.67 48.77
48.87 48.88 48.93 48.96 49.02 49.03 49.09 49.11 49.22 49.30
49.30 49.38 49.47 49.53 49.55 49.60 49.62 49.69 49.74 49.78
49.84 49.91 49.97 49.99 50.04 50.08 50.08 50.12 50.15 50.28
50.32 50.39 50.43 50.45 50.53 50.58 50.62 50.64 50.69 50.71
50.76 50.81 50.83 50.86 50.90 50.93 50.95 50.99 51.02 51.08
51.17 51.21 51.28 51.30 51.35 51.39 51.46 51.49 51.61 51.64
51.65 51.72 51.77 51.81 51.88 51.97 52.07 52.10 52.17 52.24
52.33 52.36 52.40 52.45 52.49 52.62 52.65 52.67 52.68 52.80
52.83 52.88 52.92 52.99 53.08 53.12 53.15 53.25 53.29 53.30
53.37 53.57 53.60 53.63 53.65 53.72 53.82 53.84 53.94 53.95
54.02 54.06 54.15 54.19 54.21 54.27 54.30 54.39 54.49 54.55
54.58 54.62 54.67 54.72 54.75 54.79 54.85 54.86 54.90 54.94
54.99 55.09 55.22 55.37 55.42 55.47 55.50 55.64 55.86 55.90
56.00 56.14 56.36 56.47 56.52 56.60 56.78 56.93 57.16 57.38
57.57 57.61 57.70 58.00 58.17 58.26 58.34 58.41 58.60 58.62
58.65 58.76 58.88 58.96 59.07 59.22 59.32 59.37 59.42 59.52
59.60 59.70 59.82 59.98 59.99 60.22 60.65 60.82 61.02 61.08
61.19 61.31 61.36 61.43 62.03 62.50 62.57 62.65 62.75 62.92
63.12 63.24 63.45 63.55 63.64 63.80 63.97 64.19 64.61 64.80
64.94 65.45 65.55 65.64 65.82 65.88 66.01 66.24 66.42 66.47
67.04 67.68 67.77 67.98 68.17 68.39 69.16 69.56 82.81 83.53
83.67 83.68 84.25 84.69 98.24 98.53 99.05 99.26 100.33 100.61
100.72 101.10 101.43 101.69 101.82 101.83 101.97 102.23 102.38 102.57
102.68 102.70 102.85 103.00 103.10 103.39 103.48 103.59 103.76 103.87
104.07 104.15 104.37 104.39 104.43 104.54 104.70 104.82 104.92 104.96
105.09 105.14 105.22 105.30 105.40 105.45 105.54 105.62 105.73 105.77
106.01 106.06 106.08 106.20 106.32 106.37 106.40 106.46 106.53 106.63
106.79 106.89 106.99 107.09 107.13 107.23 107.33 107.38 107.49 107.55
107.63 107.75 107.81 107.86 108.11 108.21 108.36 108.41 108.49 108.67
108.70 108.79 108.94 108.98 109.12 109.16 109.24 109.38 109.69 109.83
109.93 110.03 110.07 110.17 110.21 110.23 110.33 110.35 110.42 110.45
110.55 110.75 110.78 110.85 110.96 111.01 111.03 111.15 111.30 111.42
111.46 111.50 111.54 111.65 111.68 111.77 111.94 112.07 112.17 112.21
112.32 112.40 112.50 112.61 112.76 112.79 112.87 112.96 113.10 113.36
113.42 113.67 113.74 113.81 114.51 114.70 115.24 115.26 115.28 115.54
115.66 115.96 116.24 116.57 116.76 116.91 117.35 117.45 117.65 117.78
117.87 118.13 118.41 118.61 118.89 118.93 118.99 119.14 119.24 119.37
119.41 119.53 119.57 119.75 119.78 120.03 120.08 120.13 120.18 120.34
120.47 120.50 120.58 120.78 120.85 121.06 121.17 121.23 121.30 121.44
121.48 121.61 121.79 121.83 122.03 122.06 122.09 122.20 122.36 122.46
122.62 122.79 122.96 123.02 123.16 123.28 123.35 123.43 123.56 123.66
123.71 123.83 123.92 124.03 124.12 124.31 124.40 124.52 124.66 124.69
124.75 124.86 124.93 124.99 125.08 125.24 125.36 125.42 125.51 125.60
125.65 125.75 125.86 125.90 125.99 126.08 126.16 126.22 126.26 126.29
126.35 126.41 126.48 126.53 126.63 126.69 126.83 126.85 126.88 126.95
127.06 127.09 127.11 127.27 127.33 127.40 127.45 127.51 127.55 127.62
127.71 127.76 127.81 127.89 128.06 128.17 128.20 128.31 128.38 128.40
128.56 128.58 128.60 128.64 128.67 128.73 128.80 128.81 129.01 129.15
129.21 129.28 129.41 129.47 129.55 129.65 129.72 129.76 129.81 129.85
129.95 130.07 130.20 130.37 130.47 130.59 130.74 130.76 130.79 131.00
131.27 131.58 131.60 131.60 131.62 131.64 131.75 131.82 131.89 132.03
132.13 132.45 132.52 133.91
2 1 -23.48 -23.46 -23.33 -23.33 -23.32 -23.32 -23.22 -23.18 -22.60 -22.58
-22.57 -22.53 -22.51 -22.32 -22.32 -22.31 -22.20 -22.16 -22.13 -22.13
-22.09 -22.08 -22.07 -22.03 -22.00 -21.94 -21.92 -21.90 -21.89 -21.87
-21.86 -21.86 -21.84 -21.80 -21.76 -21.76 -21.75 -21.74 -21.72 -21.72
-21.71 -21.67 -21.67 -21.64 -21.63 -21.62 -21.62 -21.61 -21.60 -21.59
-21.59 -21.57 -21.56 -21.55 -21.52 -21.52 -21.51 -21.49 -21.48 -21.48
-21.41 -21.40 -21.11 -21.05 -20.94 -20.88 -11.99 -11.82 -11.82 -11.79
-11.78 -11.71 -11.71 -11.64 -11.22 -11.18 -11.15 -11.13 -11.12 -11.11
-11.07 -11.06 -11.05 -11.02 -11.01 -11.00 -10.95 -10.94 -10.91 -10.89
-10.87 -10.86 -10.85 -10.84 -10.83 -10.83 -10.82 -10.82 -10.81 -10.80
-10.79 -10.78 -10.78 -10.77 -10.77 -10.76 -10.76 -10.75 -10.74 -10.74
-10.73 -10.73 -10.72 -10.70 -10.70 -10.69 -10.69 -10.68 -10.68 -10.67
-10.65 -10.65 -10.64 -10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61
-10.61 -10.61 -10.59 -10.59 -10.58 -10.58 -10.57 -10.56 -10.56 -10.55
-10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.52 -10.51 -10.51
-10.50 -10.49 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46 -10.46
-10.46 -10.45 -10.45 -10.45 -10.44 -10.44 -10.43 -10.42 -10.42 -10.41
-10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.38 -10.37 -10.37
-10.36 -10.36 -10.35 -10.35 -10.34 -10.33 -10.33 -10.33 -10.32 -10.32
-10.31 -10.31 -10.29 -10.29 -10.29 -10.28 -10.28 -10.27 -10.27 -10.26
-10.25 -10.25 -10.25 -10.24 -10.23 -10.22 -10.22 -10.21 -10.20 -10.20
-10.19 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.17 -10.17 -10.16
-10.16 -10.15 -10.14 -10.14 -10.13 -10.12 -10.12 -10.10 -10.10 -10.08
-10.06 -10.06 -10.06 -10.05 -10.04 -10.02 -10.02 -10.01 -10.01 -10.00
-10.00 -9.99 -9.99 -9.98 -9.98 -9.97 -9.97 -9.94 -9.93 -9.91
-9.90 -9.90 -9.89 -9.89 -9.89 -9.88 -9.87 -9.87 -9.87 -9.85
-9.84 -9.83 -9.83 -9.82 -9.81 -9.80 -9.80 -9.79 -9.78 -9.78
-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 -9.72 -9.72 -9.72 -9.71 -9.71 -9.71 -9.71
-9.69 -9.69 -9.69 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67
-9.66 -9.66 -9.65 -9.65 -9.65 -9.64 -9.63 -9.63 -9.63 -9.63
-9.62 -9.62 -9.61 -9.60 -9.60 -9.59 -9.59 -9.58 -9.58 -9.58
-9.57 -9.57 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55 -9.54 -9.54
-9.54 -9.52 -9.52 -9.51 -9.50 -9.50 -9.49 -9.49 -9.46 -9.45
-9.45 -9.44 -9.44 -9.43 -9.43 -9.41 -9.41 -9.41 -9.40 -9.40
-9.39 -9.39 -9.38 -9.37 -9.37 -9.36 -9.34 -9.34 -9.33 -9.32
-9.30 -9.29 -9.28 -9.27 -9.26 -9.26 -9.25 -9.24 -9.23 -9.23
-9.22 -9.19 -9.16 -9.14 -9.01 -9.01 -8.96 -8.94 -8.93 -8.89
-8.88 -8.82 -8.80 -8.78 -8.76 -8.67 -8.67 -8.63 -8.63 -8.63
-8.60 -8.60 -8.58 -8.56 -8.55 -8.54 -8.51 -8.48 -8.46 -8.45
-8.43 -8.41 -8.38 -8.36 -8.33 -8.31 -8.30 -8.29 -8.28 -8.25
-8.23 -8.22 -8.18 -8.15 -8.11 -8.10 -8.06 -8.05 -7.90 -7.88
-7.86 -7.82 -7.78 -7.78 -7.77 -7.75 -7.70 -7.65 -7.62 -7.60
-7.58 -7.53 -7.51 -7.51 -7.47 -7.47 -7.45 -7.44 -7.39 -7.33
-7.33 -7.29 -7.27 -7.26 -7.25 -7.25 -7.20 -7.19 -7.17 -7.15
-7.11 -7.07 -7.05 -7.01 -6.98 -6.97 -6.94 -6.93 -6.91 -6.88
-6.87 -6.86 -6.83 -6.82 -6.80 -6.80 -6.77 -6.76 -6.76 -6.74
-6.73 -6.72 -6.69 -6.68 -6.67 -6.65 -6.64 -6.61 -6.58 -6.54
-6.54 -6.53 -6.51 -6.50 -6.48 -6.48 -6.43 -6.43 -6.39 -6.38
-6.37 -6.35 -6.35 -6.31 -6.28 -6.26 -6.23 -6.23 -6.21 -6.21
-6.18 -6.17 -6.15 -6.11 -6.11 -6.09 -6.06 -6.06 -6.06 -6.03
-6.02 -5.99 -5.99 -5.97 -5.94 -5.92 -5.88 -5.87 -5.82 -5.81
-5.79 -5.78 -5.76 -5.74 -5.73 -5.72 -5.70 -5.69 -5.68 -5.66
-5.66 -5.64 -5.57 -5.57 -5.56 -5.50 -5.50 -5.49 -5.47 -5.46
-5.43 -5.43 -5.41 -5.40 -5.38 -5.34 -5.34 -5.31 -5.29 -5.24
-5.24 -5.21 -5.19 -5.15 -5.10 -5.05 -5.03 -4.96 -4.95 -4.92
-4.89 -4.87 -4.81 -4.78 -3.70 -3.00 -2.61 -2.24 -1.51 -1.42
-1.36 -1.14 -0.93 -0.87 -0.75 -0.64 -0.50 -0.49 -0.39 -0.28
-0.12 -0.05 -0.03 -0.01 0.15 0.15 0.22 0.30 0.31 0.36
0.43 0.47 0.58 0.68 0.71 0.76 0.84 0.84 0.99 1.05
1.08 1.18 1.19 1.25 1.35 1.40 1.46 1.53 1.64 1.65
1.74 1.85 1.87 2.09 2.10 2.12 2.16 2.23 2.28 2.31
2.40 2.47 2.51 2.70 2.75 2.82 2.83 2.89 2.91 2.92
2.95 2.98 3.01 3.04 3.13 3.15 3.18 3.22 3.25 3.31
3.32 3.34 3.41 3.43 3.47 3.49 3.50 3.62 3.67 3.69
3.69 3.73 3.80 3.81 3.86 3.89 3.99 4.00 4.03 4.03
4.08 4.09 4.14 4.15 4.19 4.20 4.24 4.25 4.27 4.29
4.31 4.40 4.44 4.46 4.46 4.49 4.61 4.65 4.67 4.69
4.70 4.74 4.93 5.01 5.08 5.10 5.12 5.16 5.28 5.29
5.32 5.33 5.45 5.51 5.52 5.55 5.57 5.66 5.77 5.78
5.80 5.82 5.88 5.95 6.00 6.10 6.10 6.22 6.24 6.25
6.29 6.35 6.40 6.46 6.54 6.56 6.71 6.72 6.84 6.91
6.96 6.96 7.07 7.09 7.09 7.22 7.25 7.27 7.36 7.41
7.48 7.55 7.56 7.59 7.66 7.75 7.78 7.82 7.92 7.93
8.03 8.07 8.21 8.21 8.27 8.27 8.32 8.37 8.38 8.51
8.55 8.59 8.60 8.66 8.75 8.78 8.84 8.87 8.89 8.96
9.00 9.02 9.05 9.14 9.17 9.18 9.24 9.26 9.28 9.30
9.31 9.32 9.33 9.34 9.36 9.39 9.40 9.45 9.46 9.48
9.51 9.56 9.62 9.64 9.64 9.71 9.76 9.79 9.81 9.81
9.88 9.89 9.91 9.97 10.01 10.02 10.09 10.10 10.11 10.14
10.16 10.20 10.22 10.27 10.33 10.39 10.45 10.45 10.46 10.49
10.55 10.60 10.85 10.90 10.93 10.94 10.94 11.04 11.08 11.12
11.21 11.24 11.27 11.27 11.30 11.34 11.47 11.61 11.63 12.09
12.42 12.42 12.88 12.89 12.89 12.90 14.02 14.23 14.67 14.70
14.73 14.85 15.68 15.69 16.11 16.11 16.41 16.47 16.72 16.86
16.86 16.91 17.08 17.10 17.41 17.85 18.15 18.27 18.61 18.75
18.81 18.83 19.07 19.14 19.30 19.39 19.51 19.68 19.97 20.03
20.23 20.30 20.38 20.40 20.59 20.69 20.98 21.20 21.23 21.53
21.77 22.03 22.08 22.23 22.33 22.35 22.52 22.72 22.92 22.93
23.15 23.18 23.33 23.43 23.55 23.61 23.65 23.84 23.91 24.08
24.14 24.60 24.76 24.77 24.99 25.27 25.73 25.75 25.84 26.02
26.65 26.79 26.88 27.13 27.19 27.51 27.61 27.93 27.98 28.06
28.12 28.20 28.60 28.76 28.77 28.80 28.82 28.90 28.94 29.04
29.06 29.13 29.15 29.16 29.21 29.23 29.26 29.35 29.37 29.45
29.49 29.64 29.75 29.80 29.83 29.92 29.95 30.00 30.04 30.07
30.14 30.28 30.39 30.46 30.47 30.50 30.51 30.53 30.61 30.62
30.70 30.71 30.72 30.74 30.81 30.82 30.85 30.87 30.89 30.92
30.97 30.99 31.06 31.07 31.10 31.13 31.17 31.22 31.30 31.36
31.38 31.41 31.46 31.50 31.54 31.55 31.65 31.68 31.70 31.72
31.79 31.81 31.84 31.87 31.90 31.93 31.98 32.02 32.12 32.13
32.14 32.17 32.19 32.20 32.21 32.26 32.27 32.31 32.33 32.35
32.40 32.42 32.46 32.46 32.47 32.54 32.56 32.60 32.63 32.63
32.65 32.66 32.68 32.77 32.77 32.78 32.82 32.84 32.87 32.91
32.93 32.94 33.01 33.02 33.03 33.06 33.09 33.11 33.13 33.16
33.18 33.22 33.24 33.27 33.28 33.31 33.34 33.36 33.43 33.46
33.49 33.53 33.56 33.58 33.59 33.65 33.67 33.70 33.72 33.73
33.76 33.78 33.82 33.85 33.89 33.90 34.00 34.01 34.03 34.06
34.07 34.11 34.16 34.17 34.19 34.25 34.25 34.27 34.29 34.31
34.35 34.36 34.37 34.42 34.43 34.44 34.45 34.46 34.47 34.49
34.53 34.56 34.58 34.60 34.64 34.70 34.72 34.76 34.78 34.80
34.83 34.85 34.86 34.90 34.91 34.97 34.99 35.00 35.02 35.06
35.12 35.15 35.15 35.16 35.17 35.19 35.19 35.21 35.22 35.26
35.27 35.33 35.35 35.38 35.39 35.41 35.50 35.52 35.53 35.58
35.64 35.64 35.69 35.77 35.81 35.86 35.90 35.92 35.92 35.95
35.96 36.03 36.03 36.05 36.05 36.10 36.11 36.16 36.22 36.25
36.25 36.29 36.32 36.34 36.41 36.44 36.49 36.51 36.61 36.62
36.80 36.84 36.86 37.09 37.10 37.36 37.37 37.44 37.48 37.54
37.69 37.74 38.20 38.25 38.28 38.39 38.39 38.42 38.67 38.68
38.72 38.80 38.80 38.90 39.05 39.09 39.10 39.20 39.38 39.42
39.59 39.70 39.82 39.86 40.11 40.11 40.23 40.36 40.41 40.47
40.63 40.81 40.88 40.93 40.97 41.10 41.17 41.22 41.44 41.55
41.68 41.69 41.83 41.98 42.09 42.14 42.22 42.23 42.39 42.48
42.75 42.87 42.93 43.18 43.35 43.44 43.67 43.77 43.90 43.98
44.02 44.14 44.25 44.26 44.29 44.52 44.55 44.63 44.67 44.72
44.83 45.06 45.11 45.39 45.45 45.45 45.52 45.60 45.65 45.72
45.84 45.92 45.95 45.99 46.14 46.20 46.23 46.28 46.31 46.37
46.39 46.55 46.65 46.69 46.80 46.82 46.83 46.91 47.04 47.10
47.13 47.19 47.26 47.34 47.42 47.48 47.51 47.58 47.60 47.71
47.74 47.87 47.91 47.95 47.98 48.05 48.07 48.18 48.30 48.38
48.40 48.46 48.47 48.51 48.54 48.56 48.61 48.69 48.78 48.86
48.91 48.92 48.96 49.06 49.08 49.09 49.17 49.20 49.21 49.28
49.34 49.43 49.54 49.61 49.65 49.66 49.70 49.75 49.80 49.87
49.93 49.95 50.03 50.11 50.11 50.12 50.15 50.16 50.25 50.30
50.34 50.40 50.47 50.62 50.63 50.66 50.74 50.77 50.82 50.85
50.89 50.91 50.91 50.93 51.01 51.06 51.08 51.11 51.16 51.23
51.30 51.35 51.35 51.36 51.54 51.56 51.66 51.67 51.70 51.71
51.83 51.90 51.92 51.97 52.02 52.11 52.13 52.14 52.23 52.24
52.25 52.28 52.35 52.47 52.53 52.56 52.59 52.67 52.77 52.81
52.82 52.94 52.96 52.99 53.00 53.14 53.16 53.19 53.23 53.27
53.28 53.30 53.38 53.41 53.48 53.58 53.62 53.73 53.76 53.85
53.92 53.99 54.04 54.06 54.12 54.28 54.30 54.41 54.42 54.45
54.49 54.54 54.61 54.67 54.71 54.73 54.78 54.79 54.80 54.85
54.87 55.01 55.07 55.10 55.16 55.24 55.38 55.62 55.74 55.97
56.06 56.12 56.12 56.20 56.40 56.42 57.00 57.16 57.26 57.65
57.73 57.76 57.88 58.02 58.03 58.17 58.23 58.26 58.44 58.44
58.60 58.62 58.64 58.85 59.09 59.18 59.33 59.37 59.43 59.60
59.61 60.33 60.49 60.67 60.68 60.76 60.88 61.09 61.10 61.11
61.25 61.62 61.89 62.11 62.13 62.34 62.37 62.38 62.63 62.67
62.99 63.18 63.32 63.38 63.51 64.05 64.26 64.48 64.63 64.66
65.29 65.31 65.52 65.58 65.66 65.67 66.02 66.79 66.83 66.91
67.03 67.18 67.26 67.78 68.69 68.72 69.16 69.21 82.92 82.93
83.79 84.22 84.23 84.49 98.32 99.74 99.81 99.84 99.93 100.01
100.82 100.97 101.07 101.43 101.75 101.76 101.95 101.99 102.28 102.43
102.51 102.62 102.85 102.94 102.97 103.08 103.29 103.42 103.46 103.58
103.68 103.89 104.25 104.36 104.40 104.57 104.61 104.71 104.73 104.79
104.81 104.97 105.13 105.22 105.28 105.33 105.35 105.53 105.60 105.65
105.86 105.91 106.03 106.15 106.20 106.31 106.34 106.36 106.56 106.63
106.71 106.85 106.91 107.08 107.14 107.28 107.31 107.37 107.43 107.60
107.60 107.72 107.95 107.97 108.03 108.12 108.22 108.26 108.36 108.41
108.64 108.73 108.77 108.79 108.93 108.97 109.12 109.13 109.30 109.35
109.52 109.58 109.66 109.89 109.93 109.98 110.08 110.24 110.38 110.42
110.63 110.63 110.69 110.79 110.98 111.06 111.11 111.13 111.18 111.40
111.60 111.67 111.79 111.84 111.90 111.92 111.99 112.02 112.03 112.19
112.46 112.52 112.53 112.61 112.66 112.86 112.95 113.15 113.25 113.29
113.47 113.67 114.28 114.51 114.59 114.64 115.34 115.46 115.51 115.73
115.83 115.83 115.83 115.92 116.36 116.85 117.13 117.33 117.36 117.57
117.80 117.98 118.29 118.59 118.73 118.91 119.00 119.06 119.07 119.17
119.29 119.54 119.57 119.64 119.72 119.89 119.92 120.07 120.23 120.35
120.38 120.42 120.76 120.80 120.87 120.96 121.11 121.21 121.32 121.43
121.48 121.68 121.89 121.98 122.04 122.05 122.11 122.26 122.34 122.46
122.65 122.73 122.79 122.90 123.18 123.30 123.39 123.53 123.65 123.73
123.77 123.94 124.10 124.26 124.31 124.39 124.43 124.54 124.56 124.72
124.77 124.89 124.91 125.10 125.29 125.33 125.40 125.44 125.60 125.60
125.79 125.86 126.03 126.11 126.13 126.20 126.35 126.39 126.39 126.43
126.46 126.57 126.59 126.62 126.67 126.80 126.83 126.87 126.92 127.00
127.08 127.10 127.23 127.27 127.28 127.29 127.35 127.44 127.48 127.52
127.61 127.69 127.83 127.99 128.01 128.02 128.04 128.15 128.19 128.22
128.28 128.30 128.40 128.51 128.54 128.57 128.71 128.81 128.93 128.99
129.06 129.08 129.22 129.27 129.63 129.72 129.87 129.97 130.14 130.42
130.47 130.50 130.52 130.64 130.72 130.90 130.91 131.09 131.09 131.18
131.25 131.28 131.40 131.58 131.64 131.64 132.13 132.20 132.34 132.39
132.42 132.51 133.04 133.99
3 1 -23.45 -23.45 -23.39 -23.39 -23.28 -23.28 -23.21 -23.19 -22.60 -22.59
-22.55 -22.52 -22.47 -22.40 -22.31 -22.26 -22.23 -22.19 -22.16 -22.13
-22.12 -22.09 -22.03 -22.00 -21.97 -21.95 -21.95 -21.92 -21.90 -21.89
-21.86 -21.83 -21.79 -21.77 -21.76 -21.76 -21.73 -21.72 -21.72 -21.71
-21.70 -21.69 -21.67 -21.66 -21.65 -21.65 -21.63 -21.63 -21.62 -21.61
-21.56 -21.55 -21.53 -21.53 -21.53 -21.52 -21.50 -21.50 -21.49 -21.49
-21.41 -21.40 -21.10 -21.07 -20.92 -20.89 -11.93 -11.87 -11.83 -11.79
-11.74 -11.73 -11.70 -11.67 -11.19 -11.17 -11.16 -11.14 -11.12 -11.11
-11.07 -11.06 -11.03 -11.02 -11.00 -10.98 -10.96 -10.94 -10.92 -10.90
-10.86 -10.85 -10.84 -10.83 -10.82 -10.82 -10.82 -10.81 -10.80 -10.80
-10.79 -10.78 -10.77 -10.76 -10.75 -10.75 -10.74 -10.74 -10.73 -10.73
-10.72 -10.71 -10.70 -10.69 -10.69 -10.68 -10.68 -10.67 -10.66 -10.66
-10.65 -10.65 -10.65 -10.64 -10.63 -10.63 -10.63 -10.62 -10.62 -10.61
-10.61 -10.61 -10.60 -10.59 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56
-10.56 -10.55 -10.54 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.52
-10.51 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46
-10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -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 -10.35 -10.34 -10.34 -10.34 -10.33 -10.33 -10.32
-10.32 -10.31 -10.31 -10.30 -10.29 -10.29 -10.29 -10.28 -10.27 -10.27
-10.26 -10.25 -10.24 -10.24 -10.24 -10.22 -10.22 -10.22 -10.21 -10.21
-10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16 -10.16 -10.15
-10.14 -10.14 -10.13 -10.12 -10.12 -10.11 -10.11 -10.10 -10.09 -10.09
-10.08 -10.07 -10.07 -10.05 -10.04 -10.04 -10.03 -10.03 -10.02 -10.02
-10.01 -10.01 -10.00 -9.99 -9.98 -9.98 -9.97 -9.96 -9.95 -9.95
-9.95 -9.94 -9.94 -9.93 -9.92 -9.91 -9.89 -9.86 -9.84 -9.84
-9.83 -9.82 -9.82 -9.81 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79
-9.78 -9.78 -9.77 -9.76 -9.76 -9.75 -9.74 -9.74 -9.73 -9.73
-9.73 -9.73 -9.73 -9.73 -9.72 -9.71 -9.71 -9.71 -9.70 -9.70
-9.70 -9.70 -9.69 -9.69 -9.69 -9.68 -9.68 -9.67 -9.67 -9.67
-9.66 -9.65 -9.64 -9.64 -9.64 -9.63 -9.63 -9.63 -9.62 -9.62
-9.61 -9.61 -9.61 -9.60 -9.60 -9.60 -9.59 -9.59 -9.59 -9.58
-9.58 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55 -9.54 -9.54 -9.53
-9.53 -9.52 -9.51 -9.51 -9.50 -9.49 -9.48 -9.48 -9.47 -9.47
-9.45 -9.44 -9.44 -9.43 -9.42 -9.42 -9.41 -9.40 -9.39 -9.39
-9.38 -9.38 -9.37 -9.37 -9.36 -9.35 -9.35 -9.34 -9.33 -9.32
-9.32 -9.31 -9.29 -9.29 -9.28 -9.24 -9.23 -9.22 -9.22 -9.21
-9.17 -9.14 -9.14 -9.12 -9.10 -9.05 -8.99 -8.97 -8.92 -8.91
-8.89 -8.85 -8.81 -8.79 -8.77 -8.75 -8.72 -8.68 -8.68 -8.65
-8.61 -8.60 -8.58 -8.54 -8.53 -8.52 -8.50 -8.47 -8.46 -8.43
-8.40 -8.39 -8.37 -8.35 -8.32 -8.30 -8.27 -8.24 -8.22 -8.22
-8.21 -8.16 -8.14 -8.09 -8.04 -8.03 -7.98 -7.92 -7.92 -7.90
-7.87 -7.85 -7.83 -7.79 -7.75 -7.73 -7.67 -7.64 -7.63 -7.58
-7.56 -7.53 -7.51 -7.48 -7.45 -7.43 -7.41 -7.40 -7.37 -7.33
-7.32 -7.28 -7.26 -7.23 -7.22 -7.18 -7.16 -7.15 -7.12 -7.10
-7.09 -7.06 -7.04 -6.99 -6.98 -6.95 -6.93 -6.93 -6.91 -6.90
-6.89 -6.85 -6.84 -6.83 -6.81 -6.80 -6.79 -6.78 -6.74 -6.72
-6.70 -6.68 -6.67 -6.65 -6.64 -6.62 -6.60 -6.58 -6.58 -6.57
-6.53 -6.52 -6.50 -6.48 -6.46 -6.44 -6.41 -6.39 -6.37 -6.34
-6.33 -6.31 -6.29 -6.27 -6.25 -6.24 -6.22 -6.21 -6.19 -6.18
-6.17 -6.16 -6.13 -6.10 -6.09 -6.07 -6.06 -6.05 -6.03 -6.00
-5.99 -5.98 -5.97 -5.96 -5.95 -5.94 -5.92 -5.90 -5.89 -5.87
-5.86 -5.83 -5.81 -5.79 -5.77 -5.77 -5.75 -5.74 -5.72 -5.69
-5.69 -5.66 -5.65 -5.64 -5.64 -5.61 -5.60 -5.58 -5.54 -5.53
-5.50 -5.47 -5.46 -5.44 -5.42 -5.39 -5.38 -5.33 -5.32 -5.32
-5.28 -5.23 -5.20 -5.16 -5.15 -5.14 -5.09 -5.07 -5.03 -4.99
-4.97 -4.91 -4.89 -4.86 -3.02 -2.73 -2.48 -1.99 -1.92 -1.78
-1.46 -1.35 -1.29 -1.11 -0.87 -0.77 -0.58 -0.36 -0.30 -0.21
0.06 0.13 0.21 0.26 0.33 0.36 0.47 0.52 0.53 0.66
0.69 0.73 0.78 0.87 0.87 0.96 0.98 1.07 1.11 1.14
1.18 1.24 1.32 1.32 1.37 1.42 1.49 1.52 1.58 1.59
1.62 1.66 1.71 1.73 1.78 1.86 1.96 2.05 2.12 2.15
2.19 2.26 2.33 2.45 2.53 2.56 2.58 2.61 2.65 2.69
2.72 2.85 2.90 2.91 2.92 2.95 3.01 3.03 3.10 3.11
3.18 3.22 3.28 3.36 3.43 3.43 3.49 3.55 3.58 3.64
3.68 3.80 3.82 3.87 3.93 3.96 4.00 4.03 4.06 4.09
4.15 4.18 4.22 4.25 4.27 4.29 4.32 4.36 4.39 4.41
4.42 4.47 4.48 4.55 4.60 4.65 4.74 4.83 4.87 4.95
4.99 5.06 5.10 5.14 5.16 5.25 5.29 5.37 5.42 5.49
5.53 5.55 5.61 5.64 5.67 5.78 5.83 5.85 5.90 5.93
5.96 6.04 6.09 6.14 6.21 6.26 6.30 6.33 6.37 6.41
6.45 6.49 6.52 6.56 6.65 6.69 6.77 6.86 6.88 6.93
6.94 6.97 7.04 7.08 7.12 7.17 7.21 7.26 7.33 7.37
7.40 7.47 7.50 7.55 7.65 7.70 7.72 7.78 7.83 7.87
7.91 8.00 8.06 8.08 8.12 8.18 8.22 8.27 8.33 8.41
8.43 8.45 8.48 8.52 8.54 8.57 8.60 8.62 8.67 8.73
8.77 8.84 8.85 8.88 8.92 8.96 8.99 9.03 9.06 9.10
9.12 9.15 9.20 9.23 9.25 9.26 9.27 9.32 9.34 9.37
9.41 9.45 9.47 9.55 9.59 9.63 9.66 9.73 9.74 9.77
9.80 9.84 9.87 9.92 9.95 9.99 10.02 10.04 10.10 10.15
10.18 10.21 10.23 10.32 10.35 10.40 10.41 10.49 10.51 10.58
10.61 10.63 10.69 10.71 10.76 10.92 10.95 10.99 11.07 11.08
11.16 11.17 11.28 11.35 11.39 11.51 11.99 12.00 12.01 12.17
12.36 12.51 12.54 12.74 12.74 12.94 14.15 14.31 14.58 14.69
14.78 14.87 15.39 15.70 15.79 16.47 16.48 16.61 16.77 16.88
16.91 17.26 17.65 18.01 18.29 18.44 18.56 18.62 18.76 18.96
18.98 19.08 19.24 19.30 19.39 19.52 19.66 19.86 19.99 20.09
20.16 20.39 20.58 20.69 20.88 21.07 21.19 21.24 21.35 21.44
21.49 21.56 21.70 21.92 21.98 22.10 22.24 22.33 22.67 22.78
23.06 23.32 23.37 23.55 23.63 23.87 24.04 24.34 24.52 24.58
24.66 24.87 25.02 25.12 25.18 25.50 25.56 25.79 25.95 26.20
26.65 26.70 27.18 27.24 27.29 27.38 27.92 28.03 28.08 28.20
28.30 28.38 28.42 28.49 28.51 28.59 28.73 28.74 28.79 28.92
28.97 29.03 29.09 29.17 29.19 29.28 29.32 29.38 29.45 29.50
29.60 29.66 29.68 29.77 29.87 29.89 29.96 30.01 30.06 30.09
30.16 30.23 30.29 30.34 30.37 30.44 30.47 30.50 30.55 30.59
30.62 30.66 30.69 30.77 30.83 30.84 30.86 30.90 30.93 30.99
31.02 31.04 31.07 31.15 31.16 31.20 31.25 31.28 31.34 31.37
31.39 31.45 31.47 31.51 31.54 31.57 31.63 31.64 31.67 31.71
31.72 31.74 31.77 31.80 31.84 31.86 31.90 31.94 31.97 31.99
32.04 32.06 32.09 32.10 32.15 32.18 32.21 32.24 32.28 32.30
32.32 32.35 32.38 32.39 32.42 32.43 32.48 32.51 32.53 32.54
32.58 32.62 32.66 32.67 32.70 32.73 32.77 32.80 32.85 32.87
32.88 32.92 32.96 32.97 33.00 33.03 33.07 33.09 33.13 33.15
33.20 33.23 33.25 33.25 33.30 33.31 33.33 33.37 33.39 33.41
33.43 33.47 33.51 33.54 33.57 33.58 33.62 33.64 33.65 33.69
33.72 33.74 33.78 33.80 33.82 33.84 33.86 33.88 33.93 33.95
33.98 34.01 34.02 34.04 34.05 34.09 34.10 34.13 34.15 34.21
34.23 34.27 34.27 34.31 34.34 34.38 34.40 34.44 34.45 34.47
34.50 34.51 34.52 34.54 34.59 34.61 34.64 34.66 34.72 34.75
34.78 34.83 34.87 34.89 34.92 34.94 34.96 35.02 35.07 35.11
35.14 35.17 35.20 35.25 35.28 35.31 35.32 35.36 35.39 35.40
35.42 35.46 35.47 35.49 35.53 35.57 35.62 35.64 35.66 35.70
35.75 35.79 35.83 35.87 35.91 35.93 35.97 36.02 36.03 36.12
36.13 36.16 36.18 36.22 36.24 36.29 36.31 36.32 36.36 36.39
36.40 36.46 36.48 36.55 36.56 36.61 36.65 36.70 36.77 36.83
36.88 36.91 36.96 37.10 37.12 37.18 37.33 37.39 37.60 37.70
37.84 37.85 37.92 38.11 38.15 38.25 38.29 38.30 38.38 38.43
38.58 38.62 38.76 38.87 38.91 38.97 39.02 39.13 39.14 39.23
39.29 39.34 39.47 39.73 39.81 39.98 40.02 40.09 40.15 40.25
40.38 40.46 40.59 40.65 40.72 40.87 41.18 41.27 41.41 41.53
41.68 41.74 41.88 42.02 42.05 42.20 42.28 42.38 42.52 42.65
42.75 42.83 43.01 43.17 43.29 43.38 43.49 43.73 43.80 43.93
44.07 44.23 44.30 44.42 44.56 44.60 44.75 44.82 44.95 45.03
45.11 45.14 45.24 45.26 45.35 45.42 45.44 45.52 45.68 45.76
45.83 45.87 45.90 46.00 46.06 46.12 46.17 46.28 46.30 46.38
46.44 46.49 46.53 46.63 46.68 46.74 46.78 46.88 46.94 46.96
47.01 47.12 47.16 47.25 47.34 47.38 47.49 47.53 47.57 47.62
47.69 47.72 47.90 47.94 47.96 48.01 48.04 48.09 48.17 48.24
48.26 48.30 48.46 48.50 48.51 48.56 48.64 48.67 48.74 48.80
48.86 48.91 48.96 48.98 49.07 49.10 49.11 49.20 49.21 49.35
49.36 49.43 49.48 49.51 49.56 49.60 49.68 49.71 49.75 49.77
49.82 49.87 49.93 49.98 50.02 50.04 50.06 50.09 50.18 50.20
50.24 50.29 50.34 50.37 50.42 50.46 50.51 50.55 50.64 50.69
50.75 50.79 50.83 50.85 50.88 50.92 50.97 51.03 51.08 51.13
51.15 51.20 51.27 51.33 51.37 51.46 51.49 51.55 51.59 51.61
51.65 51.73 51.77 51.83 51.88 51.92 51.96 52.04 52.09 52.16
52.20 52.27 52.31 52.41 52.45 52.56 52.64 52.68 52.75 52.81
52.83 52.88 52.95 53.00 53.02 53.06 53.10 53.23 53.29 53.35
53.39 53.46 53.52 53.56 53.62 53.67 53.76 53.82 53.85 53.97
54.00 54.04 54.13 54.19 54.22 54.30 54.33 54.36 54.41 54.50
54.58 54.60 54.69 54.76 54.81 54.87 54.95 55.03 55.11 55.12
55.21 55.27 55.31 55.42 55.48 55.55 55.63 55.71 55.81 55.90
56.01 56.15 56.21 56.38 56.40 56.52 56.80 56.89 57.05 57.14
57.29 57.39 57.59 57.84 57.91 58.06 58.11 58.21 58.34 58.55
58.66 58.70 58.82 58.88 58.94 59.08 59.12 59.35 59.39 59.48
59.50 59.62 59.72 59.91 60.11 60.30 60.62 60.97 61.11 61.17
61.25 61.47 61.77 62.24 62.53 62.70 62.82 62.98 63.05 63.16
63.31 63.46 63.52 63.57 63.73 63.91 64.12 64.24 64.43 64.64
65.09 65.31 65.51 65.61 65.70 65.77 65.84 66.54 66.64 66.76
67.39 67.50 67.67 67.80 68.19 68.43 69.03 69.10 83.31 83.56
83.63 83.87 84.16 84.25 98.76 99.06 99.55 99.82 100.10 100.50
100.80 100.86 101.03 101.13 101.35 101.65 101.85 102.03 102.23 102.47
102.65 102.75 103.04 103.06 103.22 103.40 103.67 103.72 103.81 103.92
104.14 104.25 104.30 104.44 104.51 104.52 104.61 104.78 104.85 104.94
105.01 105.12 105.18 105.34 105.40 105.51 105.60 105.67 105.76 105.82
105.95 106.04 106.08 106.11 106.19 106.26 106.34 106.36 106.47 106.55
106.75 106.93 107.02 107.07 107.12 107.30 107.42 107.50 107.60 107.62
107.73 107.78 107.82 107.94 108.03 108.15 108.34 108.42 108.54 108.64
108.72 108.88 108.95 109.00 109.15 109.19 109.35 109.47 109.61 109.75
109.82 109.87 109.99 110.06 110.10 110.16 110.25 110.43 110.48 110.53
110.62 110.69 110.79 110.86 110.92 111.10 111.13 111.22 111.37 111.40
111.45 111.54 111.58 111.61 111.67 111.81 111.93 112.00 112.16 112.26
112.33 112.40 112.49 112.55 112.75 112.95 112.98 113.02 113.05 113.13
113.30 113.51 113.77 113.83 114.54 114.64 115.23 115.27 115.39 115.50
115.76 115.90 116.39 116.55 116.76 116.81 117.24 117.32 117.72 117.80
118.03 118.25 118.49 118.60 118.88 118.99 119.14 119.22 119.34 119.40
119.50 119.63 119.71 119.79 119.91 120.03 120.07 120.13 120.27 120.36
120.41 120.52 120.61 120.71 120.84 120.96 121.08 121.14 121.28 121.36
121.49 121.60 121.67 121.90 121.99 122.07 122.16 122.25 122.42 122.52
122.63 122.70 122.80 122.87 123.03 123.16 123.31 123.44 123.50 123.66
123.74 123.85 123.93 124.06 124.11 124.17 124.24 124.30 124.38 124.49
124.61 124.65 124.80 124.89 125.06 125.14 125.21 125.26 125.38 125.54
125.61 125.70 125.81 125.87 125.94 125.99 126.11 126.20 126.21 126.35
126.41 126.47 126.50 126.66 126.69 126.75 126.79 126.81 126.89 126.99
127.06 127.12 127.18 127.24 127.46 127.52 127.55 127.67 127.71 127.78
127.85 127.91 127.97 128.07 128.12 128.18 128.30 128.35 128.44 128.51
128.61 128.63 128.69 128.78 128.86 128.87 128.97 129.08 129.17 129.25
129.31 129.39 129.51 129.57 129.66 129.75 129.84 129.87 129.95 130.07
130.14 130.21 130.28 130.45 130.50 130.52 130.58 130.82 130.91 131.05
131.13 131.26 131.35 131.45 131.48 131.55 131.71 131.84 131.92 131.96
132.20 132.41 132.96 133.64
4 1 -23.47 -23.47 -23.33 -23.32 -23.32 -23.32 -23.21 -23.19 -22.60 -22.59
-22.55 -22.53 -22.50 -22.42 -22.29 -22.25 -22.20 -22.20 -22.15 -22.14
-22.07 -22.07 -22.03 -22.02 -22.00 -21.98 -21.96 -21.91 -21.86 -21.85
-21.85 -21.83 -21.80 -21.79 -21.78 -21.78 -21.76 -21.76 -21.74 -21.71
-21.68 -21.68 -21.66 -21.64 -21.63 -21.62 -21.62 -21.62 -21.60 -21.59
-21.58 -21.58 -21.57 -21.54 -21.53 -21.50 -21.50 -21.50 -21.49 -21.48
-21.41 -21.40 -21.10 -21.07 -20.92 -20.89 -11.95 -11.85 -11.79 -11.79
-11.75 -11.74 -11.74 -11.68 -11.19 -11.17 -11.16 -11.14 -11.11 -11.11
-11.08 -11.07 -11.04 -11.03 -11.01 -11.00 -10.95 -10.95 -10.92 -10.91
-10.86 -10.86 -10.85 -10.85 -10.84 -10.84 -10.82 -10.82 -10.81 -10.80
-10.79 -10.78 -10.78 -10.77 -10.76 -10.76 -10.75 -10.74 -10.74 -10.73
-10.72 -10.71 -10.71 -10.70 -10.70 -10.70 -10.68 -10.67 -10.67 -10.66
-10.65 -10.64 -10.64 -10.63 -10.63 -10.63 -10.62 -10.62 -10.61 -10.60
-10.60 -10.60 -10.59 -10.59 -10.58 -10.58 -10.58 -10.56 -10.56 -10.56
-10.55 -10.55 -10.54 -10.54 -10.53 -10.53 -10.53 -10.52 -10.51 -10.51
-10.50 -10.50 -10.49 -10.49 -10.49 -10.47 -10.47 -10.47 -10.46 -10.46
-10.45 -10.44 -10.44 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42
-10.41 -10.41 -10.41 -10.40 -10.40 -10.38 -10.38 -10.37 -10.36 -10.36
-10.35 -10.35 -10.35 -10.35 -10.34 -10.32 -10.32 -10.32 -10.32 -10.30
-10.30 -10.30 -10.29 -10.29 -10.28 -10.28 -10.27 -10.27 -10.26 -10.26
-10.25 -10.25 -10.24 -10.24 -10.23 -10.23 -10.21 -10.21 -10.20 -10.20
-10.19 -10.19 -10.19 -10.19 -10.18 -10.18 -10.18 -10.16 -10.16 -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 -10.06 -10.06 -10.05 -10.04 -10.03 -10.03 -10.02 -10.02
-10.01 -10.01 -10.00 -9.99 -9.98 -9.97 -9.97 -9.96 -9.95 -9.94
-9.93 -9.92 -9.91 -9.90 -9.90 -9.89 -9.89 -9.88 -9.87 -9.86
-9.86 -9.84 -9.83 -9.82 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79
-9.78 -9.78 -9.76 -9.76 -9.76 -9.75 -9.75 -9.74 -9.74 -9.74
-9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.70 -9.70 -9.70
-9.70 -9.70 -9.69 -9.69 -9.68 -9.68 -9.68 -9.68 -9.67 -9.67
-9.67 -9.67 -9.66 -9.65 -9.64 -9.64 -9.64 -9.63 -9.63 -9.63
-9.62 -9.61 -9.61 -9.61 -9.60 -9.60 -9.59 -9.59 -9.58 -9.58
-9.58 -9.57 -9.57 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55 -9.54
-9.53 -9.53 -9.52 -9.51 -9.50 -9.49 -9.49 -9.48 -9.47 -9.46
-9.46 -9.46 -9.44 -9.44 -9.43 -9.43 -9.41 -9.40 -9.39 -9.38
-9.38 -9.38 -9.37 -9.37 -9.36 -9.36 -9.34 -9.34 -9.32 -9.31
-9.28 -9.27 -9.27 -9.26 -9.25 -9.25 -9.24 -9.24 -9.22 -9.20
-9.17 -9.17 -9.10 -9.09 -9.06 -9.05 -8.95 -8.95 -8.91 -8.89
-8.83 -8.82 -8.79 -8.77 -8.74 -8.73 -8.70 -8.66 -8.65 -8.65
-8.62 -8.57 -8.57 -8.56 -8.54 -8.51 -8.49 -8.46 -8.46 -8.42
-8.42 -8.38 -8.35 -8.35 -8.34 -8.30 -8.28 -8.27 -8.22 -8.18
-8.17 -8.13 -8.11 -8.07 -8.07 -8.04 -8.02 -7.99 -7.98 -7.94
-7.90 -7.86 -7.84 -7.76 -7.73 -7.69 -7.69 -7.67 -7.67 -7.65
-7.64 -7.61 -7.60 -7.53 -7.52 -7.50 -7.49 -7.44 -7.40 -7.39
-7.37 -7.35 -7.35 -7.29 -7.26 -7.25 -7.25 -7.20 -7.18 -7.17
-7.13 -7.12 -7.09 -7.08 -7.05 -7.03 -6.97 -6.97 -6.95 -6.94
-6.89 -6.89 -6.88 -6.85 -6.82 -6.80 -6.78 -6.78 -6.74 -6.73
-6.70 -6.67 -6.67 -6.63 -6.62 -6.62 -6.61 -6.58 -6.56 -6.53
-6.51 -6.51 -6.49 -6.46 -6.45 -6.42 -6.41 -6.39 -6.39 -6.35
-6.33 -6.31 -6.29 -6.26 -6.24 -6.24 -6.22 -6.22 -6.19 -6.17
-6.14 -6.14 -6.13 -6.13 -6.10 -6.10 -6.07 -6.05 -6.01 -6.00
-5.98 -5.97 -5.95 -5.93 -5.90 -5.89 -5.86 -5.85 -5.83 -5.82
-5.80 -5.80 -5.78 -5.75 -5.74 -5.73 -5.70 -5.69 -5.66 -5.65
-5.64 -5.63 -5.60 -5.57 -5.56 -5.53 -5.50 -5.50 -5.50 -5.48
-5.45 -5.45 -5.39 -5.38 -5.36 -5.35 -5.35 -5.31 -5.31 -5.29
-5.26 -5.20 -5.19 -5.15 -5.14 -5.11 -5.09 -5.06 -5.00 -4.95
-4.90 -4.88 -4.85 -4.82 -3.32 -2.79 -2.74 -2.18 -2.10 -1.67
-1.29 -0.94 -0.86 -0.84 -0.58 -0.55 -0.51 -0.47 -0.40 -0.37
-0.14 -0.10 -0.08 -0.02 0.03 0.11 0.23 0.25 0.28 0.30
0.43 0.66 0.70 0.76 0.86 0.87 0.92 0.92 0.97 1.02
1.07 1.27 1.30 1.36 1.43 1.44 1.69 1.71 1.74 1.79
1.80 1.81 1.87 1.96 1.98 1.99 2.01 2.08 2.09 2.25
2.27 2.37 2.46 2.55 2.56 2.62 2.64 2.71 2.83 2.85
2.88 2.91 2.98 3.00 3.03 3.04 3.08 3.10 3.16 3.21
3.32 3.36 3.42 3.47 3.51 3.58 3.59 3.71 3.73 3.75
3.77 3.83 3.86 3.88 3.91 3.95 4.00 4.00 4.02 4.06
4.08 4.14 4.22 4.24 4.24 4.27 4.30 4.31 4.35 4.41
4.43 4.47 4.50 4.58 4.60 4.61 4.69 4.74 4.75 4.77
4.78 4.82 4.82 4.98 4.99 5.01 5.09 5.10 5.17 5.19
5.22 5.28 5.40 5.41 5.47 5.47 5.53 5.58 5.73 5.79
5.93 5.99 6.02 6.06 6.07 6.10 6.12 6.14 6.18 6.20
6.32 6.33 6.38 6.43 6.48 6.55 6.60 6.63 6.75 6.83
6.91 6.98 7.02 7.08 7.16 7.17 7.20 7.27 7.29 7.45
7.49 7.52 7.53 7.60 7.61 7.74 7.77 7.80 7.90 8.04
8.06 8.15 8.26 8.26 8.33 8.35 8.39 8.41 8.43 8.53
8.63 8.64 8.71 8.73 8.76 8.77 8.83 8.84 8.87 8.90
8.98 8.99 9.06 9.08 9.10 9.11 9.19 9.24 9.26 9.31
9.33 9.35 9.38 9.40 9.43 9.45 9.47 9.52 9.53 9.57
9.58 9.59 9.62 9.66 9.70 9.71 9.75 9.77 9.78 9.80
9.81 9.84 9.94 9.94 9.96 10.01 10.02 10.03 10.09 10.11
10.16 10.18 10.26 10.27 10.31 10.35 10.46 10.47 10.50 10.56
10.58 10.64 10.83 10.84 10.95 10.97 10.99 11.00 11.04 11.07
11.19 11.20 11.24 11.27 11.30 11.35 11.45 11.54 11.65 11.88
12.57 12.57 12.82 12.82 12.91 12.91 14.07 14.19 14.63 14.66
14.75 14.81 15.73 15.73 15.99 15.99 16.58 16.81 16.91 17.08
17.09 17.16 17.22 17.26 17.68 17.95 18.17 18.20 18.39 18.70
18.71 18.86 18.86 19.03 19.10 19.28 19.33 19.63 19.71 20.02
20.06 20.32 20.34 20.42 20.55 20.65 20.78 20.91 21.20 21.30
21.56 21.64 21.80 21.93 21.99 22.15 22.18 22.26 22.36 22.54
22.70 22.73 22.90 23.05 23.26 23.43 23.84 23.97 24.19 24.26
24.35 24.44 24.73 25.09 25.42 25.57 25.66 26.07 26.19 26.26
26.29 26.54 27.13 27.16 27.32 27.52 27.57 27.58 27.78 27.79
28.19 28.24 28.51 28.57 28.68 28.72 28.82 28.82 28.86 28.90
28.91 29.01 29.10 29.22 29.26 29.31 29.45 29.48 29.58 29.59
29.74 29.77 29.79 29.83 29.94 29.99 30.02 30.03 30.11 30.19
30.30 30.35 30.35 30.41 30.48 30.49 30.54 30.58 30.66 30.72
30.74 30.79 30.82 30.87 30.87 30.93 30.95 31.01 31.05 31.06
31.07 31.11 31.18 31.19 31.24 31.27 31.32 31.33 31.34 31.42
31.43 31.46 31.48 31.51 31.53 31.57 31.60 31.63 31.65 31.71
31.72 31.73 31.81 31.84 31.88 31.89 31.91 31.99 32.01 32.01
32.07 32.08 32.11 32.12 32.15 32.18 32.21 32.25 32.31 32.32
32.37 32.37 32.40 32.41 32.42 32.47 32.49 32.55 32.58 32.67
32.68 32.71 32.73 32.75 32.77 32.79 32.82 32.85 32.88 32.89
32.94 32.95 33.00 33.01 33.03 33.04 33.08 33.10 33.12 33.15
33.17 33.18 33.21 33.25 33.29 33.30 33.35 33.37 33.40 33.47
33.49 33.54 33.56 33.57 33.62 33.63 33.65 33.65 33.73 33.77
33.78 33.85 33.87 33.89 33.92 33.93 33.96 33.99 34.03 34.08
34.10 34.12 34.14 34.15 34.19 34.21 34.22 34.26 34.27 34.31
34.33 34.35 34.36 34.42 34.43 34.43 34.50 34.51 34.54 34.56
34.60 34.62 34.65 34.66 34.68 34.69 34.70 34.76 34.77 34.79
34.84 34.87 34.90 34.92 34.97 34.97 35.01 35.03 35.06 35.08
35.13 35.14 35.17 35.18 35.23 35.24 35.25 35.28 35.29 35.31
35.32 35.33 35.38 35.42 35.43 35.52 35.53 35.54 35.54 35.57
35.60 35.67 35.68 35.71 35.74 35.78 35.79 35.81 35.84 35.86
35.89 35.91 35.96 35.98 35.99 36.06 36.09 36.13 36.15 36.17
36.20 36.30 36.34 36.37 36.39 36.43 36.45 36.51 36.59 36.59
36.67 36.71 36.77 36.80 36.97 37.24 37.24 37.30 37.35 37.50
37.51 37.62 37.78 37.92 38.13 38.33 38.34 38.37 38.45 38.57
38.58 38.69 38.91 38.92 39.03 39.05 39.12 39.19 39.27 39.28
39.38 39.70 39.72 39.88 40.07 40.20 40.21 40.26 40.32 40.46
40.65 40.92 40.93 41.05 41.08 41.16 41.29 41.35 41.48 41.67
41.73 41.77 41.82 42.04 42.14 42.23 42.28 42.48 42.58 42.64
42.80 42.83 42.97 43.11 43.47 43.52 43.76 43.86 43.88 43.92
44.09 44.12 44.17 44.24 44.28 44.40 44.59 44.64 44.79 44.84
44.95 45.07 45.17 45.30 45.32 45.39 45.53 45.58 45.68 45.76
45.84 45.86 45.89 45.90 46.09 46.11 46.28 46.31 46.40 46.44
46.51 46.54 46.66 46.70 46.80 46.87 46.93 46.99 47.02 47.07
47.12 47.15 47.23 47.37 47.38 47.44 47.48 47.52 47.59 47.61
47.70 47.77 47.79 47.88 47.99 48.04 48.07 48.10 48.22 48.25
48.32 48.33 48.37 48.45 48.51 48.56 48.64 48.69 48.75 48.78
48.80 48.81 48.92 49.00 49.03 49.10 49.15 49.20 49.22 49.29
49.39 49.40 49.54 49.59 49.63 49.67 49.72 49.78 49.84 49.85
49.89 49.96 49.98 50.01 50.07 50.11 50.14 50.16 50.21 50.26
50.32 50.36 50.39 50.49 50.54 50.55 50.62 50.70 50.73 50.74
50.77 50.83 50.90 50.94 50.97 51.03 51.06 51.11 51.17 51.18
51.21 51.26 51.31 51.34 51.40 51.41 51.45 51.57 51.69 51.69
51.74 51.77 51.86 51.95 52.09 52.18 52.27 52.28 52.37 52.39
52.44 52.46 52.49 52.53 52.57 52.60 52.69 52.70 52.80 52.80
52.89 52.90 52.91 53.00 53.06 53.16 53.17 53.26 53.32 53.34
53.41 53.43 53.52 53.55 53.61 53.71 53.73 53.76 53.81 53.85
53.96 54.00 54.04 54.07 54.11 54.13 54.18 54.21 54.31 54.43
54.46 54.54 54.59 54.61 54.70 54.71 54.77 54.77 54.83 54.89
54.96 54.99 55.02 55.10 55.14 55.28 55.42 55.63 55.69 55.78
55.90 55.99 56.17 56.21 56.33 56.73 56.74 56.83 56.85 57.34
57.35 57.54 57.75 57.83 57.96 57.97 58.01 58.24 58.28 58.29
58.42 58.79 59.00 59.01 59.37 59.63 59.66 59.81 59.89 59.90
59.92 60.10 60.17 60.48 60.60 60.62 61.01 61.33 61.38 61.45
61.60 61.64 61.94 62.12 62.21 62.39 62.49 62.68 62.83 63.03
63.08 63.21 63.42 63.48 63.80 64.08 64.15 64.61 64.72 65.35
65.38 65.49 65.54 65.59 65.85 65.91 65.92 66.04 66.25 66.43
66.45 67.24 67.50 67.52 68.46 68.50 69.47 69.51 83.24 83.24
83.89 83.90 84.04 84.39 98.84 100.16 100.20 100.32 100.33 100.38
100.48 101.01 101.20 101.32 101.38 101.50 101.65 101.74 101.84 101.88
102.28 102.39 102.41 102.86 102.88 103.21 103.29 103.35 103.57 103.84
103.86 103.96 104.24 104.25 104.53 104.59 104.64 104.80 104.83 104.90
104.94 105.10 105.23 105.32 105.32 105.35 105.40 105.44 105.67 105.68
105.84 106.02 106.03 106.08 106.17 106.18 106.32 106.39 106.50 106.51
106.71 106.76 106.89 106.95 107.19 107.24 107.37 107.44 107.59 107.64
107.69 107.81 107.89 107.96 108.01 108.11 108.16 108.18 108.40 108.48
108.62 108.79 108.83 108.91 108.96 109.05 109.09 109.11 109.40 109.49
109.61 109.65 109.75 109.89 109.92 110.00 110.23 110.35 110.47 110.53
110.68 110.75 110.84 110.86 110.89 110.92 111.02 111.04 111.16 111.37
111.40 111.58 111.72 111.74 111.85 111.93 112.09 112.13 112.28 112.32
112.46 112.56 112.61 112.68 112.93 112.94 112.97 113.16 113.18 113.21
113.25 113.39 114.35 114.49 114.51 114.57 115.50 115.52 115.54 115.68
115.71 115.71 115.86 115.91 116.56 116.76 117.03 117.16 117.64 117.67
117.80 117.89 118.19 118.40 118.74 118.77 119.05 119.12 119.29 119.32
119.40 119.48 119.62 119.73 119.86 119.96 120.10 120.12 120.31 120.35
120.45 120.54 120.68 120.78 120.87 120.89 121.06 121.25 121.25 121.32
121.38 121.58 121.65 121.80 121.87 121.95 122.20 122.30 122.51 122.56
122.61 122.73 122.78 122.94 122.99 123.24 123.28 123.49 123.66 123.83
123.86 123.94 124.05 124.09 124.12 124.33 124.36 124.53 124.62 124.65
124.68 124.72 124.81 124.84 124.89 125.09 125.15 125.32 125.48 125.57
125.71 125.77 125.90 125.94 126.00 126.10 126.16 126.16 126.25 126.30
126.39 126.42 126.48 126.49 126.64 126.72 126.73 126.84 126.87 126.96
127.02 127.05 127.11 127.27 127.32 127.37 127.45 127.60 127.68 127.72
127.81 127.86 128.01 128.05 128.07 128.20 128.25 128.29 128.42 128.48
128.50 128.58 128.61 128.70 128.80 128.86 128.99 129.11 129.14 129.20
129.25 129.27 129.36 129.42 129.62 129.65 129.77 129.99 130.38 130.42
130.43 130.58 130.62 130.72 130.92 130.96 131.01 131.10 131.22 131.23
131.25 131.32 131.39 131.42 131.56 131.56 131.79 132.10 132.13 132.14
132.56 132.88 133.01 133.73
5 1 -23.45 -23.45 -23.39 -23.39 -23.28 -23.28 -23.21 -23.19 -22.60 -22.59
-22.55 -22.52 -22.47 -22.40 -22.31 -22.27 -22.23 -22.19 -22.16 -22.13
-22.11 -22.09 -22.03 -22.00 -21.97 -21.95 -21.95 -21.92 -21.90 -21.89
-21.86 -21.83 -21.79 -21.77 -21.76 -21.76 -21.73 -21.73 -21.72 -21.71
-21.70 -21.69 -21.67 -21.66 -21.65 -21.65 -21.63 -21.63 -21.62 -21.61
-21.56 -21.55 -21.53 -21.53 -21.53 -21.52 -21.50 -21.50 -21.49 -21.49
-21.41 -21.40 -21.10 -21.07 -20.92 -20.89 -11.93 -11.87 -11.83 -11.79
-11.74 -11.73 -11.70 -11.67 -11.19 -11.17 -11.16 -11.14 -11.12 -11.11
-11.07 -11.07 -11.03 -11.02 -11.00 -10.98 -10.96 -10.94 -10.92 -10.90
-10.86 -10.85 -10.84 -10.83 -10.83 -10.82 -10.82 -10.81 -10.80 -10.80
-10.79 -10.78 -10.77 -10.76 -10.75 -10.75 -10.74 -10.74 -10.73 -10.72
-10.72 -10.71 -10.70 -10.69 -10.69 -10.68 -10.68 -10.67 -10.67 -10.66
-10.65 -10.65 -10.65 -10.64 -10.63 -10.63 -10.63 -10.62 -10.62 -10.61
-10.61 -10.61 -10.60 -10.59 -10.59 -10.58 -10.57 -10.57 -10.56 -10.56
-10.56 -10.55 -10.55 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.52
-10.51 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48 -10.47 -10.47 -10.46
-10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.43 -10.43 -10.42 -10.42
-10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.38
-10.37 -10.36 -10.36 -10.35 -10.34 -10.34 -10.34 -10.33 -10.33 -10.32
-10.32 -10.31 -10.31 -10.30 -10.29 -10.29 -10.29 -10.28 -10.28 -10.27
-10.26 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22 -10.21 -10.21
-10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.17 -10.16 -10.16 -10.15
-10.14 -10.14 -10.13 -10.12 -10.12 -10.11 -10.11 -10.10 -10.09 -10.09
-10.08 -10.07 -10.07 -10.05 -10.04 -10.04 -10.03 -10.03 -10.02 -10.02
-10.01 -10.01 -10.00 -9.99 -9.98 -9.98 -9.97 -9.96 -9.96 -9.95
-9.95 -9.94 -9.94 -9.93 -9.92 -9.91 -9.89 -9.86 -9.84 -9.84
-9.83 -9.82 -9.82 -9.81 -9.81 -9.80 -9.80 -9.80 -9.79 -9.79
-9.78 -9.78 -9.77 -9.76 -9.76 -9.75 -9.74 -9.74 -9.73 -9.73
-9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.71 -9.70 -9.70
-9.70 -9.70 -9.69 -9.69 -9.69 -9.68 -9.68 -9.67 -9.67 -9.66
-9.66 -9.65 -9.64 -9.64 -9.64 -9.63 -9.63 -9.63 -9.62 -9.62
-9.61 -9.61 -9.61 -9.60 -9.60 -9.60 -9.59 -9.59 -9.59 -9.58
-9.58 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55 -9.54 -9.54 -9.53
-9.53 -9.52 -9.52 -9.51 -9.50 -9.49 -9.48 -9.48 -9.47 -9.47
-9.45 -9.44 -9.44 -9.43 -9.42 -9.42 -9.41 -9.40 -9.39 -9.39
-9.38 -9.38 -9.37 -9.37 -9.36 -9.35 -9.35 -9.34 -9.34 -9.32
-9.32 -9.31 -9.29 -9.29 -9.28 -9.24 -9.23 -9.22 -9.22 -9.21
-9.17 -9.14 -9.14 -9.12 -9.09 -9.05 -8.99 -8.97 -8.92 -8.91
-8.89 -8.84 -8.81 -8.79 -8.77 -8.75 -8.72 -8.68 -8.67 -8.66
-8.61 -8.60 -8.58 -8.53 -8.53 -8.52 -8.50 -8.47 -8.46 -8.43
-8.40 -8.39 -8.37 -8.35 -8.32 -8.30 -8.27 -8.24 -8.22 -8.22
-8.21 -8.16 -8.14 -8.09 -8.04 -8.03 -7.98 -7.93 -7.92 -7.90
-7.87 -7.85 -7.82 -7.79 -7.75 -7.73 -7.67 -7.64 -7.63 -7.58
-7.56 -7.52 -7.51 -7.48 -7.45 -7.43 -7.41 -7.40 -7.37 -7.33
-7.32 -7.28 -7.26 -7.23 -7.22 -7.18 -7.16 -7.15 -7.12 -7.10
-7.09 -7.06 -7.04 -6.99 -6.98 -6.95 -6.93 -6.93 -6.91 -6.90
-6.89 -6.85 -6.84 -6.83 -6.81 -6.80 -6.79 -6.78 -6.74 -6.72
-6.70 -6.68 -6.67 -6.65 -6.64 -6.62 -6.60 -6.58 -6.58 -6.57
-6.53 -6.52 -6.50 -6.48 -6.46 -6.44 -6.41 -6.39 -6.37 -6.34
-6.33 -6.31 -6.29 -6.27 -6.25 -6.23 -6.22 -6.21 -6.19 -6.18
-6.17 -6.15 -6.14 -6.11 -6.09 -6.07 -6.06 -6.05 -6.03 -6.00
-5.99 -5.98 -5.97 -5.96 -5.94 -5.94 -5.92 -5.90 -5.88 -5.88
-5.86 -5.83 -5.82 -5.80 -5.77 -5.77 -5.74 -5.74 -5.72 -5.69
-5.69 -5.66 -5.65 -5.64 -5.64 -5.61 -5.60 -5.59 -5.54 -5.53
-5.50 -5.47 -5.46 -5.44 -5.42 -5.40 -5.38 -5.33 -5.32 -5.32
-5.28 -5.23 -5.20 -5.16 -5.15 -5.14 -5.09 -5.07 -5.03 -5.00
-4.97 -4.91 -4.89 -4.86 -3.02 -2.73 -2.48 -1.99 -1.92 -1.78
-1.46 -1.35 -1.29 -1.11 -0.87 -0.76 -0.59 -0.36 -0.30 -0.21
0.06 0.13 0.21 0.26 0.33 0.36 0.47 0.52 0.53 0.66
0.69 0.72 0.77 0.87 0.87 0.96 0.98 1.07 1.10 1.14
1.19 1.24 1.31 1.33 1.37 1.42 1.49 1.52 1.58 1.59
1.62 1.66 1.71 1.73 1.79 1.86 1.96 2.05 2.12 2.15
2.19 2.26 2.33 2.45 2.53 2.56 2.58 2.61 2.65 2.68
2.72 2.85 2.90 2.91 2.92 2.95 3.01 3.03 3.11 3.12
3.18 3.23 3.28 3.36 3.43 3.43 3.50 3.54 3.59 3.65
3.68 3.80 3.82 3.86 3.94 3.97 4.00 4.02 4.05 4.09
4.14 4.18 4.22 4.25 4.27 4.30 4.32 4.36 4.39 4.41
4.42 4.47 4.47 4.55 4.60 4.65 4.74 4.82 4.87 4.96
4.99 5.05 5.10 5.14 5.16 5.24 5.29 5.37 5.42 5.51
5.53 5.55 5.60 5.63 5.68 5.78 5.84 5.86 5.88 5.93
5.97 6.00 6.10 6.15 6.20 6.25 6.31 6.32 6.37 6.41
6.45 6.50 6.51 6.56 6.65 6.69 6.77 6.86 6.88 6.93
6.94 6.97 7.04 7.09 7.12 7.17 7.21 7.26 7.33 7.36
7.40 7.47 7.50 7.55 7.65 7.71 7.72 7.78 7.82 7.87
7.92 8.01 8.06 8.08 8.12 8.17 8.22 8.27 8.32 8.41
8.43 8.44 8.48 8.53 8.54 8.57 8.60 8.63 8.67 8.73
8.77 8.83 8.85 8.88 8.92 8.96 8.99 9.03 9.06 9.10
9.12 9.15 9.20 9.23 9.25 9.26 9.27 9.32 9.35 9.37
9.41 9.45 9.47 9.55 9.59 9.62 9.66 9.73 9.74 9.77
9.80 9.83 9.87 9.92 9.95 10.00 10.02 10.04 10.09 10.14
10.19 10.20 10.23 10.32 10.35 10.39 10.41 10.49 10.50 10.58
10.61 10.63 10.70 10.71 10.76 10.92 10.95 10.99 11.07 11.08
11.17 11.18 11.29 11.35 11.38 11.51 11.99 12.00 12.01 12.17
12.36 12.51 12.54 12.74 12.74 12.94 14.15 14.31 14.58 14.70
14.79 14.87 15.39 15.70 15.79 16.47 16.48 16.58 16.78 16.88
16.91 17.27 17.66 18.01 18.31 18.43 18.56 18.61 18.78 18.95
18.98 19.08 19.23 19.29 19.39 19.52 19.65 19.88 20.01 20.09
20.17 20.38 20.57 20.68 20.87 21.08 21.19 21.24 21.36 21.44
21.49 21.57 21.71 21.91 21.98 22.10 22.23 22.34 22.67 22.78
23.06 23.32 23.37 23.56 23.61 23.87 24.05 24.34 24.52 24.58
24.66 24.88 25.02 25.12 25.18 25.50 25.56 25.77 25.96 26.19
26.64 26.70 27.18 27.24 27.28 27.37 27.93 28.02 28.08 28.19
28.30 28.38 28.41 28.49 28.51 28.58 28.73 28.75 28.80 28.92
28.97 29.02 29.08 29.17 29.20 29.28 29.32 29.37 29.45 29.50
29.59 29.67 29.68 29.77 29.86 29.88 29.96 30.01 30.07 30.09
30.17 30.23 30.28 30.33 30.37 30.44 30.47 30.49 30.56 30.59
30.62 30.66 30.70 30.78 30.82 30.84 30.86 30.90 30.93 30.99
31.02 31.03 31.08 31.15 31.16 31.19 31.25 31.28 31.35 31.36
31.39 31.44 31.47 31.51 31.54 31.56 31.63 31.64 31.67 31.71
31.73 31.74 31.78 31.81 31.85 31.86 31.90 31.93 31.96 31.99
32.03 32.06 32.09 32.10 32.15 32.18 32.22 32.24 32.27 32.30
32.32 32.35 32.38 32.40 32.42 32.43 32.49 32.51 32.53 32.55
32.58 32.62 32.66 32.67 32.71 32.74 32.78 32.80 32.85 32.88
32.88 32.91 32.95 32.97 33.00 33.02 33.08 33.09 33.14 33.15
33.20 33.23 33.25 33.26 33.30 33.31 33.33 33.37 33.38 33.41
33.44 33.47 33.51 33.54 33.57 33.58 33.61 33.64 33.65 33.69
33.72 33.74 33.78 33.80 33.82 33.84 33.86 33.88 33.93 33.95
33.98 34.01 34.02 34.04 34.05 34.08 34.10 34.13 34.15 34.21
34.23 34.27 34.27 34.31 34.34 34.38 34.40 34.44 34.45 34.47
34.50 34.50 34.52 34.54 34.59 34.61 34.64 34.68 34.71 34.76
34.78 34.84 34.87 34.89 34.92 34.94 34.97 35.02 35.07 35.11
35.14 35.17 35.20 35.25 35.28 35.31 35.32 35.36 35.39 35.40
35.42 35.46 35.48 35.49 35.53 35.57 35.62 35.64 35.66 35.70
35.75 35.79 35.83 35.87 35.91 35.93 35.96 36.01 36.04 36.11
36.13 36.16 36.18 36.22 36.24 36.28 36.31 36.32 36.36 36.39
36.40 36.46 36.48 36.55 36.56 36.61 36.65 36.71 36.78 36.83
36.89 36.90 36.96 37.10 37.12 37.18 37.35 37.37 37.60 37.71
37.84 37.85 37.92 38.11 38.15 38.25 38.29 38.30 38.38 38.43
38.58 38.62 38.76 38.88 38.91 38.98 39.02 39.13 39.14 39.23
39.29 39.34 39.48 39.71 39.81 39.99 40.02 40.10 40.14 40.25
40.41 40.46 40.57 40.64 40.71 40.87 41.16 41.26 41.46 41.55
41.70 41.73 41.88 42.00 42.03 42.20 42.29 42.39 42.52 42.66
42.75 42.83 43.01 43.15 43.29 43.39 43.49 43.70 43.81 43.94
44.06 44.22 44.31 44.43 44.55 44.61 44.76 44.83 44.97 45.01
45.12 45.13 45.24 45.25 45.36 45.39 45.44 45.52 45.67 45.75
45.82 45.87 45.91 45.99 46.08 46.12 46.19 46.28 46.30 46.39
46.45 46.49 46.53 46.62 46.67 46.74 46.77 46.87 46.94 46.97
47.01 47.12 47.20 47.24 47.35 47.38 47.46 47.53 47.56 47.65
47.70 47.72 47.90 47.94 47.97 47.98 48.04 48.10 48.17 48.24
48.27 48.32 48.46 48.49 48.51 48.57 48.64 48.69 48.73 48.79
48.84 48.90 48.96 48.97 49.07 49.11 49.13 49.21 49.22 49.33
49.35 49.45 49.46 49.51 49.56 49.61 49.68 49.71 49.75 49.77
49.83 49.85 49.93 49.98 50.02 50.05 50.07 50.09 50.18 50.20
50.25 50.30 50.32 50.37 50.43 50.46 50.50 50.53 50.64 50.68
50.75 50.79 50.83 50.85 50.89 50.92 50.96 51.03 51.08 51.13
51.14 51.21 51.27 51.34 51.36 51.45 51.50 51.54 51.58 51.61
51.65 51.72 51.76 51.83 51.88 51.92 51.97 52.04 52.10 52.16
52.19 52.28 52.31 52.40 52.46 52.55 52.63 52.69 52.74 52.81
52.83 52.88 52.95 53.00 53.02 53.07 53.11 53.23 53.30 53.34
53.39 53.46 53.52 53.56 53.62 53.67 53.75 53.81 53.86 53.98
54.00 54.03 54.14 54.19 54.23 54.30 54.33 54.36 54.40 54.50
54.57 54.60 54.70 54.76 54.81 54.86 54.96 55.03 55.11 55.12
55.22 55.28 55.30 55.42 55.48 55.55 55.63 55.70 55.81 55.90
56.00 56.15 56.21 56.38 56.40 56.52 56.80 56.89 57.05 57.15
57.29 57.39 57.60 57.84 57.90 58.06 58.10 58.23 58.34 58.56
58.69 58.70 58.82 58.89 58.94 59.07 59.12 59.35 59.39 59.47
59.50 59.63 59.71 59.93 60.05 60.39 60.59 60.96 61.10 61.17
61.27 61.47 61.73 62.25 62.53 62.69 62.83 62.99 63.06 63.17
63.34 63.45 63.51 63.55 63.74 63.91 64.12 64.25 64.43 64.65
65.09 65.31 65.51 65.61 65.70 65.77 65.85 66.54 66.64 66.76
67.39 67.50 67.67 67.80 68.19 68.43 69.03 69.10 83.31 83.56
83.63 83.87 84.16 84.25 98.76 99.06 99.56 99.82 100.10 100.50
100.79 100.86 101.04 101.13 101.35 101.65 101.84 102.05 102.23 102.47
102.64 102.74 103.03 103.06 103.23 103.40 103.67 103.74 103.80 103.91
104.12 104.25 104.31 104.43 104.51 104.53 104.61 104.77 104.85 104.94
105.02 105.11 105.19 105.34 105.40 105.51 105.61 105.67 105.75 105.82
105.95 106.03 106.08 106.12 106.17 106.26 106.34 106.37 106.48 106.56
106.76 106.90 107.01 107.07 107.12 107.30 107.41 107.49 107.60 107.62
107.73 107.78 107.82 107.91 108.02 108.15 108.34 108.44 108.53 108.66
108.72 108.89 108.96 109.00 109.14 109.18 109.37 109.46 109.60 109.74
109.82 109.86 110.00 110.05 110.12 110.15 110.28 110.43 110.47 110.52
110.58 110.71 110.78 110.87 110.91 111.10 111.14 111.22 111.38 111.40
111.45 111.53 111.57 111.61 111.68 111.81 111.93 112.00 112.16 112.25
112.33 112.42 112.49 112.54 112.75 112.95 112.98 113.02 113.05 113.13
113.30 113.51 113.77 113.83 114.55 114.63 115.23 115.27 115.39 115.50
115.76 115.89 116.39 116.55 116.75 116.83 117.21 117.35 117.71 117.83
118.01 118.25 118.50 118.61 118.88 118.96 119.14 119.23 119.35 119.38
119.49 119.64 119.72 119.80 119.91 120.00 120.08 120.12 120.27 120.35
120.44 120.51 120.62 120.73 120.84 120.94 121.10 121.15 121.25 121.34
121.50 121.59 121.67 121.92 121.99 122.09 122.14 122.28 122.42 122.51
122.64 122.71 122.79 122.86 123.00 123.17 123.30 123.43 123.56 123.64
123.73 123.84 123.95 124.07 124.10 124.17 124.23 124.32 124.38 124.51
124.58 124.66 124.79 124.90 125.08 125.13 125.20 125.27 125.37 125.53
125.60 125.70 125.85 125.87 125.93 126.01 126.10 126.17 126.21 126.35
126.40 126.47 126.51 126.64 126.70 126.76 126.79 126.83 126.90 126.99
127.05 127.13 127.18 127.23 127.46 127.55 127.57 127.64 127.70 127.79
127.84 127.92 127.99 128.06 128.12 128.19 128.29 128.35 128.44 128.49
128.59 128.66 128.70 128.78 128.86 128.88 128.99 129.09 129.16 129.23
129.32 129.39 129.54 129.56 129.66 129.74 129.84 129.88 129.95 130.07
130.15 130.21 130.28 130.44 130.50 130.51 130.56 130.82 130.91 131.05
131.13 131.26 131.33 131.45 131.48 131.55 131.71 131.84 131.92 131.97
132.20 132.41 132.97 133.65
siesta: Fermi energy = -4.223122 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 = -11759.167973
siesta: Eions = 140253.829175
siesta: Ena = 12245.468123
siesta: Ekin = 113865.508813
siesta: Enl = -83823.782893
siesta: DEna = -244.505589
siesta: DUscf = 54.348208
siesta: DUext = 0.030974
siesta: Exc = -19933.531438
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118090.295057
siesta: Etot = -118090.292977
siesta: FreeEng = -118090.292977
siesta: Final energy (eV):
siesta: Band Struct. = -11759.167973
siesta: Kinetic = 113865.508813
siesta: Hartree = 2164906.107947
siesta: Ext. field = 0.030974
siesta: Exch.-corr. = -19933.531438
siesta: Ion-electron =-4429684.482430
siesta: Ion-ion = 2052756.073157
siesta: Ekinion = 0.000000
siesta: Total = -118090.292977
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.006366 0.012947 -0.012519
siesta: 2 0.011878 0.015909 -0.004307
siesta: 3 -0.009173 -0.002172 0.003420
siesta: 4 -0.015680 0.012696 0.009222
siesta: 5 0.006725 -0.006794 -0.004235
siesta: 6 -0.007844 -0.015949 0.003781
siesta: 7 0.005288 0.014730 0.002430
siesta: 8 0.012803 -0.012354 -0.006246
siesta: 9 -0.005003 0.008577 -0.010991
siesta: 10 -0.010387 -0.015873 0.003812
siesta: 11 -0.009612 -0.006113 0.008470
siesta: 12 -0.000915 0.019320 -0.004656
siesta: 13 -0.001058 0.008534 -0.014341
siesta: 14 -0.008328 -0.022999 0.015800
siesta: 15 -0.000490 0.007693 -0.000545
siesta: 16 -0.006387 -0.005133 -0.003268
siesta: 17 0.004825 -0.015029 0.010780
siesta: 18 0.000846 0.004938 -0.002241
siesta: 19 0.002325 -0.003092 0.014892
siesta: 20 0.004664 0.005065 0.016024
siesta: 21 0.001407 0.001823 0.009081
siesta: 22 0.011207 -0.003262 -0.009092
siesta: 23 -0.003674 0.008089 -0.011343
siesta: 24 0.000998 -0.008138 -0.008051
siesta: 25 0.006570 -0.001464 -0.003917
siesta: 26 0.012909 -0.002452 0.002241
siesta: 27 -0.008870 -0.011967 0.002046
siesta: 28 0.002280 -0.004175 0.001301
siesta: 29 0.000452 0.004229 -0.001032
siesta: 30 -0.006702 -0.012313 0.001388
siesta: 31 0.007667 -0.000678 -0.012506
siesta: 32 0.007690 -0.001218 -0.005045
siesta: 33 -0.014217 -0.010049 -0.011552
siesta: 34 0.000883 0.007701 -0.005170
siesta: 35 0.005613 0.005410 -0.011709
siesta: 36 0.007722 -0.006337 -0.004112
siesta: 37 0.003006 0.001440 -0.007890
siesta: 38 -0.002999 -0.008084 0.012310
siesta: 39 -0.000691 -0.005008 0.019988
siesta: 40 -0.000747 -0.003651 -0.009571
siesta: 41 -0.006279 -0.018697 0.008891
siesta: 42 -0.000879 -0.005814 0.002557
siesta: 43 -0.008084 0.000726 0.006785
siesta: 44 0.013258 0.009892 -0.002149
siesta: 45 0.012873 0.009008 -0.000846
siesta: 46 0.002435 0.008125 -0.001199
siesta: 47 -0.003080 0.001259 -0.011588
siesta: 48 0.007762 0.001012 0.006437
siesta: 49 -0.078463 -0.075939 0.958490
siesta: 50 -0.018923 0.015464 0.228494
siesta: 51 0.015018 0.014351 0.223306
siesta: 52 0.078193 -0.064011 0.977012
siesta: 53 0.051543 -0.055973 0.370297
siesta: 54 -0.046097 -0.058698 0.374140
siesta: 55 -0.039819 0.088190 0.457904
siesta: 56 0.010282 0.024218 0.156325
siesta: 57 0.087869 0.085182 0.609779
siesta: 58 -0.093782 0.082831 0.587051
siesta: 59 -0.017038 0.020758 0.170353
siesta: 60 0.041574 0.089086 0.471078
siesta: 61 0.061869 0.030065 -0.024335
siesta: 62 0.070643 -0.083379 -0.092577
siesta: 63 0.001740 -0.001218 -0.060968
siesta: 64 -0.007131 0.001424 -0.063767
siesta: 65 -0.062532 -0.081544 -0.098825
siesta: 66 -0.050631 0.031618 -0.018796
siesta: 67 -0.025338 0.004335 -0.183467
siesta: 68 -0.090015 0.040209 -0.264393
siesta: 69 -0.061721 -0.009676 -0.174209
siesta: 70 0.069747 -0.000457 -0.178645
siesta: 71 0.090374 0.047609 -0.269097
siesta: 72 0.023687 0.015531 -0.186992
siesta: 73 -0.011128 0.009549 0.043048
siesta: 74 -0.010018 0.009549 0.023993
siesta: 75 0.005694 0.009111 0.066535
siesta: 76 0.001880 0.007396 0.067167
siesta: 77 0.010227 0.009666 0.019215
siesta: 78 0.012510 0.006154 0.038168
siesta: 79 0.007766 0.000537 0.092115
siesta: 80 0.015121 -0.003878 0.060151
siesta: 81 0.007028 0.004865 0.048071
siesta: 82 -0.007537 0.004742 0.050463
siesta: 83 -0.012676 -0.004978 0.065020
siesta: 84 -0.005386 -0.002725 0.098299
siesta: 85 0.006311 0.040988 0.059481
siesta: 86 -0.003104 0.041986 0.059871
siesta: 87 -0.016261 0.035668 0.048452
siesta: 88 -0.012140 0.044465 0.048923
siesta: 89 0.007915 0.042335 0.048220
siesta: 90 0.012197 0.030755 0.047938
siesta: 91 -0.013085 -0.015981 -0.133775
siesta: 92 -0.005379 -0.020176 -0.131253
siesta: 93 0.006306 -0.015049 -0.128914
siesta: 94 0.015182 -0.024308 -0.142256
siesta: 95 0.005839 -0.022969 -0.148309
siesta: 96 -0.010331 -0.023073 -0.145336
siesta: 97 0.003385 0.023284 0.172508
siesta: 98 0.003287 0.019917 0.170179
siesta: 99 -0.001185 0.022107 0.167505
siesta: 100 0.000750 0.021329 0.166333
siesta: 101 -0.001694 0.020224 0.171810
siesta: 102 -0.002440 0.022703 0.172758
siesta: 103 0.000342 -0.019619 0.025417
siesta: 104 -0.000845 -0.019490 0.028728
siesta: 105 -0.002219 -0.018753 0.029876
siesta: 106 0.000716 -0.018125 0.028936
siesta: 107 0.002239 -0.018587 0.028358
siesta: 108 0.001368 -0.018340 0.025790
siesta: 109 0.000092 -0.167460 -0.175788
siesta: 110 -0.000512 -0.165855 -0.176001
siesta: 111 -0.002202 -0.168705 -0.173154
siesta: 112 -0.001885 -0.165423 -0.174019
siesta: 113 0.001023 -0.166011 -0.175298
siesta: 114 0.001481 -0.168016 -0.173363
siesta: 115 -0.001269 0.068054 -0.204365
siesta: 116 0.000203 0.067954 -0.203832
siesta: 117 0.001858 0.068535 -0.204896
siesta: 118 0.000450 0.066598 -0.207998
siesta: 119 -0.000889 0.065993 -0.208079
siesta: 120 -0.002526 0.068168 -0.204895
siesta: 121 -0.000189 0.066584 -0.341084
siesta: 122 -0.000002 0.066711 -0.338802
siesta: 123 -0.000542 0.067198 -0.336230
siesta: 124 -0.000426 0.067705 -0.335824
siesta: 125 0.000618 0.066125 -0.349376
siesta: 126 0.000660 0.065010 -0.350910
siesta: 127 -0.000009 -0.029795 -0.204837
siesta: 128 0.000023 -0.030145 -0.207356
siesta: 129 -0.000045 -0.030790 -0.209864
siesta: 130 -0.000116 -0.030710 -0.209543
siesta: 131 0.000070 -0.028787 -0.196521
siesta: 132 0.000025 -0.028703 -0.195843
siesta: 133 0.003558 -0.021580 -0.018679
siesta: 134 -0.023114 0.021444 -0.015879
siesta: ----------------------------------------
siesta: Tot 0.014648 -0.074335 -0.299256
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.011227 0.000011 0.000011
siesta: 0.000012 -0.011367 -0.000395
siesta: 0.000011 -0.000396 -0.005114
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00010059 0.00007730 Ry/Bohr**3
siesta: 0.00923594 0.00709721 eV/Ang**3
siesta: 14.79777311 11.37111379 kBar
(Free)E+ p_basis*V_orbitals = -118035.895442
(Free)Eharris+ p_basis*V_orbitals = -118035.897716
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -1.800123
siesta: Electric dipole (Debye) = 0.000000 -0.000000 -4.575460
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.334 O
2 -0.334 O
3 -0.383 O
4 -0.384 O
5 -0.336 O
6 -0.375 O
7 -0.392 O
8 -0.325 O
9 -0.325 O
10 -0.392 O
11 -0.376 O
12 -0.336 O
13 0.426 Zn
14 0.360 Zn
15 0.376 Zn
16 0.376 Zn
17 0.361 Zn
18 0.426 Zn
19 0.360 Zn
20 0.359 Zn
21 0.329 Zn
22 0.371 Zn
23 0.372 Zn
24 0.325 Zn
25 -0.357 O
26 -0.338 O
27 -0.353 O
28 -0.353 O
29 -0.338 O
30 -0.356 O
31 -0.340 O
32 -0.340 O
33 -0.356 O
34 -0.338 O
35 -0.338 O
36 -0.352 O
37 0.344 Zn
38 0.338 Zn
39 0.338 Zn
40 0.343 Zn
41 0.339 Zn
42 0.339 Zn
43 0.346 Zn
44 0.337 Zn
45 0.336 Zn
46 0.346 Zn
47 0.342 Zn
48 0.343 Zn
49 -0.349 O
50 -0.341 O
51 -0.341 O
52 -0.349 O
53 -0.342 O
54 -0.342 O
55 -0.339 O
56 -0.338 O
57 -0.343 O
58 -0.343 O
59 -0.338 O
60 -0.340 O
61 0.340 Zn
62 0.334 Zn
63 0.341 Zn
64 0.341 Zn
65 0.334 Zn
66 0.340 Zn
67 0.346 Zn
68 0.338 Zn
69 0.340 Zn
70 0.340 Zn
71 0.338 Zn
72 0.346 Zn
73 -0.342 O
74 -0.342 O
75 -0.342 O
76 -0.342 O
77 -0.342 O
78 -0.342 O
79 -0.344 O
80 -0.344 O
81 -0.344 O
82 -0.344 O
83 -0.344 O
84 -0.344 O
85 0.327 Zn
86 0.327 Zn
87 0.327 Zn
88 0.327 Zn
89 0.327 Zn
90 0.327 Zn
91 0.358 Zn
92 0.358 Zn
93 0.358 Zn
94 0.358 Zn
95 0.358 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 0.524 Al
134 0.524 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.413 O
2 -0.412 O
3 -0.459 O
4 -0.459 O
5 -0.416 O
6 -0.451 O
7 -0.469 O
8 -0.399 O
9 -0.399 O
10 -0.469 O
11 -0.452 O
12 -0.415 O
13 0.494 Zn
14 0.435 Zn
15 0.446 Zn
16 0.446 Zn
17 0.436 Zn
18 0.494 Zn
19 0.435 Zn
20 0.434 Zn
21 0.402 Zn
22 0.445 Zn
23 0.446 Zn
24 0.401 Zn
25 -0.435 O
26 -0.410 O
27 -0.427 O
28 -0.427 O
29 -0.410 O
30 -0.434 O
31 -0.412 O
32 -0.412 O
33 -0.430 O
34 -0.410 O
35 -0.410 O
36 -0.427 O
37 0.421 Zn
38 0.410 Zn
39 0.409 Zn
40 0.421 Zn
41 0.413 Zn
42 0.413 Zn
43 0.422 Zn
44 0.411 Zn
45 0.411 Zn
46 0.422 Zn
47 0.417 Zn
48 0.418 Zn
49 -0.421 O
50 -0.411 O
51 -0.411 O
52 -0.421 O
53 -0.414 O
54 -0.414 O
55 -0.411 O
56 -0.408 O
57 -0.415 O
58 -0.415 O
59 -0.408 O
60 -0.412 O
61 0.411 Zn
62 0.407 Zn
63 0.411 Zn
64 0.411 Zn
65 0.407 Zn
66 0.411 Zn
67 0.416 Zn
68 0.410 Zn
69 0.412 Zn
70 0.411 Zn
71 0.411 Zn
72 0.416 Zn
73 -0.414 O
74 -0.414 O
75 -0.414 O
76 -0.414 O
77 -0.414 O
78 -0.414 O
79 -0.416 O
80 -0.416 O
81 -0.416 O
82 -0.416 O
83 -0.416 O
84 -0.416 O
85 0.397 Zn
86 0.397 Zn
87 0.396 Zn
88 0.396 Zn
89 0.396 Zn
90 0.396 Zn
91 0.431 Zn
92 0.431 Zn
93 0.431 Zn
94 0.431 Zn
95 0.431 Zn
96 0.431 Zn
97 -0.429 O
98 -0.429 O
99 -0.429 O
100 -0.429 O
101 -0.429 O
102 -0.429 O
103 -0.428 O
104 -0.428 O
105 -0.428 O
106 -0.428 O
107 -0.428 O
108 -0.428 O
109 0.427 Zn
110 0.427 Zn
111 0.427 Zn
112 0.427 Zn
113 0.427 Zn
114 0.427 Zn
115 0.449 Zn
116 0.449 Zn
117 0.449 Zn
118 0.449 Zn
119 0.449 Zn
120 0.449 Zn
121 -0.298 O
122 -0.298 O
123 -0.298 O
124 -0.298 O
125 -0.298 O
126 -0.298 O
127 0.063 H
128 0.063 H
129 0.062 H
130 0.062 H
131 0.062 H
132 0.062 H
133 0.649 Al
134 0.648 Al
Dipole moment in unit cell = 0.0000 -0.0000 -4.5755 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 424 MB
* Maximum dynamic memory allocated : Node 1 = 429 MB
* Maximum dynamic memory allocated : Node 2 = 337 MB
* Maximum dynamic memory allocated : Node 3 = 334 MB
* Maximum dynamic memory allocated : Node 4 = 415 MB
* Maximum dynamic memory allocated : Node 5 = 425 MB
* Maximum dynamic memory allocated : Node 6 = 332 MB
* Maximum dynamic memory allocated : Node 7 = 331 MB
* Maximum dynamic memory allocated : Node 8 = 418 MB
* Maximum dynamic memory allocated : Node 9 = 425 MB
* Maximum dynamic memory allocated : Node 10 = 330 MB
* Maximum dynamic memory allocated : Node 11 = 329 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 666523.127 666523.127 100.00
timer: Setup 1 21.931 21.931 0.00
timer: bands 1 0.023 0.023 0.00
timer: writewave 2 137.713 275.427 0.04
timer: KSV_init 1 0.010 0.010 0.00
timer: IterMD 80 8293.695 663495.562 99.55
timer: hsparse 80 2.341 187.240 0.03
timer: overlap 80 0.922 73.743 0.01
timer: IterSCF 1228 522.861 642073.776 96.33
timer: kinefsm 160 0.851 136.082 0.02
timer: nlefsm 160 20.008 3201.325 0.48
timer: DHSCF 1309 111.269 145651.310 21.85
timer: DHSCF1 1 3.197 3.197 0.00
timer: DHSCF2 80 94.715 7577.211 1.14
timer: REORD 13263 0.014 180.316 0.03
timer: POISON 1389 2.778 3858.066 0.58
timer: DHSCF3 1309 101.969 133477.480 20.03
timer: rhoofd 1309 22.617 29605.849 4.44
timer: cellXC 1309 11.069 14489.525 2.17
timer: vmat 1308 39.644 51854.195 7.78
timer: MolMec 160 0.000 0.075 0.00
timer: diagon 1228 393.894 483702.017 72.57
timer: c-eigval 6140 24.384 149719.034 22.46
timer: c-buildHS 6140 0.120 739.338 0.11
timer: cdiag 12292 30.086 369815.909 55.48
timer: cdiag1 12292 2.133 26221.378 3.93
timer: cdiag2 12292 10.241 125886.579 18.89
timer: cdiag3 12292 16.155 198576.686 29.79
timer: cdiag4 12290 0.759 9327.561 1.40
timer: c-eigvec 6145 36.002 221230.568 33.19
timer: c-buildD 6140 18.382 112862.821 16.93
timer: DHSCF4 80 56.675 4534.006 0.68
timer: dfscf 80 51.666 4133.268 0.62
timer: overfsm 80 0.734 58.735 0.01
timer: pdos 1 2181.648 2181.648 0.33
timer: optical 1 292.074 292.074 0.04
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 55718.753 55718.753 100.00
elaps: Setup 1 1.840 1.840 0.00
elaps: bands 1 0.002 0.002 0.00
elaps: writewave 2 11.593 23.187 0.04
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 80 693.316 55465.274 99.55
elaps: hsparse 80 0.201 16.117 0.03
elaps: overlap 80 0.080 6.386 0.01
elaps: IterSCF 1228 43.703 53667.500 96.32
elaps: kinefsm 160 0.074 11.878 0.02
elaps: nlefsm 160 1.802 288.282 0.52
elaps: DHSCF 1309 9.520 12461.394 22.36
elaps: DHSCF1 1 0.268 0.268 0.00
elaps: DHSCF2 80 7.900 631.976 1.13
elaps: REORD 13263 0.001 15.269 0.03
elaps: POISON 1389 0.232 322.388 0.58
elaps: DHSCF3 1309 8.505 11133.527 19.98
elaps: rhoofd 1309 3.769 4933.957 8.86
elaps: cellXC 1309 0.923 1207.986 2.17
elaps: vmat 1308 3.307 4325.325 7.76
elaps: MolMec 160 0.000 0.005 0.00
elaps: diagon 1228 32.876 40372.308 72.46
elaps: c-eigval 6140 2.034 12488.921 22.41
elaps: c-buildHS 6140 0.011 65.643 0.12
elaps: cdiag 12292 2.496 30677.311 55.06
elaps: cdiag1 12292 0.177 2169.926 3.89
elaps: cdiag2 12292 0.854 10497.141 18.84
elaps: cdiag3 12292 1.348 16573.508 29.74
elaps: cdiag4 12290 0.059 721.421 1.29
elaps: c-eigvec 6145 2.976 18285.744 32.82
elaps: c-buildD 6140 1.550 9519.814 17.09
elaps: DHSCF4 80 8.633 690.652 1.24
elaps: dfscf 80 7.905 632.384 1.13
elaps: overfsm 80 0.064 5.130 0.01
elaps: pdos 1 204.375 204.375 0.37
elaps: optical 1 0.001 0.001 0.00
>> End of run: 8-MAY-2017 14:54:48