Siesta Version: siesta-3.2-pl-5
Architecture : i686-apple-darwin15.0.0--Gfortran
Compiler flags: gfortran -g -O2
SERIAL version
* Running in serial mode
>> Start of run: 1-SEP-2016 18:34:52
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos6
NumberOfAtoms 97
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 30 Zn
2 8 O
3 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
10.4000000000 0.0000000000 0.0000000000
-0.0000000000 9.7440000000 0.0000000000
-0.0000000001 -0.0000000001 30.0000000000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.991100000 0.664614122 0.375054168 1
0.491100000 0.664614122 0.375054168 1
0.991100000 0.331280788 0.375054168 1
0.491100000 0.331280788 0.375054168 1
0.991100000 0.997947455 0.375054168 1
0.491100000 0.997947455 0.375054168 1
0.681405000 0.664614122 0.375046667 2
0.181405000 0.664614122 0.375046667 2
0.681405000 0.331280788 0.375046667 2
0.181405000 0.331280788 0.375046667 2
0.681405000 0.997947455 0.375046667 2
0.181405000 0.997947455 0.375046667 2
0.241100000 0.164614122 0.343801529 1
0.431395000 0.164614122 0.343801529 2
0.741100000 0.831280788 0.343801529 1
0.931395000 0.831280788 0.343801529 2
0.241100000 0.831280788 0.343801529 1
0.431395000 0.831280788 0.343801529 2
0.741100000 0.497947455 0.343801529 1
0.931395000 0.497947455 0.343801529 2
0.241100000 0.497947455 0.343801529 1
0.431395000 0.497947455 0.343801529 2
0.741100000 0.164614122 0.343801529 1
0.931395000 0.164614122 0.343801529 2
0.491100000 0.164614122 0.281292501 1
0.991100000 0.831280788 0.281292501 1
0.491100000 0.831280788 0.281292501 1
0.991100000 0.497947455 0.281292501 1
0.491100000 0.497947455 0.281292501 1
0.991100000 0.164614122 0.281292501 1
0.181405000 0.164614122 0.281285000 2
0.681405000 0.831280788 0.281285000 2
0.181405000 0.831280788 0.281285000 2
0.681405000 0.497947455 0.281285000 2
0.181405000 0.497947455 0.281285000 2
0.681405000 0.164614122 0.281285000 2
0.241100000 0.997947455 0.250039862 1
0.431395000 0.997947455 0.250039862 2
0.741100000 0.664614122 0.250039862 1
0.931395000 0.664614122 0.250039862 2
0.241100000 0.664614122 0.250039862 1
0.431395000 0.664614122 0.250039862 2
0.741100000 0.331280788 0.250039862 1
0.931395000 0.331280788 0.250039862 2
0.241100000 0.331280788 0.250039862 1
0.431395000 0.331280788 0.250039862 2
0.741100000 0.997947455 0.250039862 1
0.931395000 0.997947455 0.250039862 2
0.491100000 0.997947455 0.187530834 1
0.991100000 0.664614122 0.187530834 1
0.491100000 0.664614122 0.187530834 1
0.991100000 0.331280788 0.187530834 1
0.491100000 0.331280788 0.187530834 1
0.991100000 0.997947455 0.187530834 1
0.181405000 0.997947455 0.187523333 2
0.681405000 0.664614122 0.187523333 2
0.181405000 0.664614122 0.187523333 2
0.681405000 0.331280788 0.187523333 2
0.181405000 0.331280788 0.187523333 2
0.681405000 0.997947455 0.187523333 2
0.241100000 0.164614122 0.156278196 1
0.431395000 0.164614122 0.156278196 2
0.741100000 0.831280788 0.156278196 1
0.931395000 0.831280788 0.156278196 2
0.241100000 0.831280788 0.156278196 1
0.431395000 0.831280788 0.156278196 2
0.741100000 0.497947455 0.156278196 1
0.931395000 0.497947455 0.156278196 2
0.241100000 0.497947455 0.156278196 1
0.431395000 0.497947455 0.156278196 2
0.741100000 0.164614122 0.156278196 1
0.931395000 0.164614122 0.156278196 2
0.491100000 0.164614122 0.093769168 1
0.991100000 0.831280788 0.093769168 1
0.491100000 0.831280788 0.093769168 1
0.991100000 0.497947455 0.093769168 1
0.491100000 0.497947455 0.093769168 1
0.991100000 0.164614122 0.093769168 1
0.181405000 0.164614122 0.093761667 2
0.681405000 0.831280788 0.093761667 2
0.181405000 0.831280788 0.093761667 2
0.681405000 0.497947455 0.093761667 2
0.181405000 0.497947455 0.093761667 2
0.681405000 0.164614122 0.093761667 2
0.241100000 0.997947455 0.062516529 1
0.431395000 0.997947455 0.062516529 2
0.741100000 0.664614122 0.062516529 1
0.931395000 0.664614122 0.062516529 2
0.241100000 0.664614122 0.062516529 1
0.431395000 0.664614122 0.062516529 2
0.741100000 0.331280788 0.062516529 1
0.931395000 0.331280788 0.062516529 2
0.241100000 0.331280788 0.062516529 1
0.431395000 0.331280788 0.062516529 2
0.741100000 0.000000000 0.062516529 1
0.931395000 0.997947455 0.062516529 2
0.487676157 0.334322952 0.429889687 3
%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
MeshCutoff 250.0 Ry
%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
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
%block GeometryConstraints
position from 49 to 96
%endblock GeometryConstraints
###################################################
# 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.
SlabDipoleCorrection .true.
###########################
WriteEigenvalues .true.
WriteKpoints .true.
COOP.Write .true.
WriteCoorXmol .true.
WriteCoorStep .true.
WriteDenchar .true.
DM.UseSaveDM .true.
################################
# Proprietes
SaveRho .true.
SaveDeltaRho .false.
SaveTotalPotential .false.
SaveElectrostaticPotential .true.
SaveIonicCharge .false.
SaveTotalCharge .false.
SaveNeutralAtomPotential .false.
WriteMullikenPop = 1
%block ProjectedDensityOfStates
-15.00 10.00 0.01 2500 eV
%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: pos6
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Zn Atomic number: 30
Species number: 2 Label: O Atomic number: 8
Species number: 3 Label: Al Atomic number: 13
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: 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: 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 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 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 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.
===============================================================================
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: _________________________________________________________________________
===============================================================================
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: _________________________________________________________________________
===============================================================================
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 30 Zn # Species index, atomic number, species label
2 8 O # Species index, atomic number, species label
3 13 Al # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
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
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
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: 19.47825 12.23787 21.26250 1 1
siesta: 9.65167 12.23787 21.26250 1 2
siesta: 19.47825 6.10004 21.26250 1 3
siesta: 9.65167 6.10004 21.26250 1 4
siesta: 19.47825 18.37570 21.26250 1 5
siesta: 9.65167 18.37570 21.26250 1 6
siesta: 13.39176 12.23787 21.26207 2 7
siesta: 3.56518 12.23787 21.26207 2 8
siesta: 13.39176 6.10004 21.26207 2 9
siesta: 3.56518 6.10004 21.26207 2 10
siesta: 13.39176 18.37570 21.26207 2 11
siesta: 3.56518 18.37570 21.26207 2 12
siesta: 4.73838 3.03112 19.49073 1 13
siesta: 8.47827 3.03112 19.49073 2 14
siesta: 14.56496 15.30679 19.49073 1 15
siesta: 18.30485 15.30679 19.49073 2 16
siesta: 4.73838 15.30679 19.49073 1 17
siesta: 8.47827 15.30679 19.49073 2 18
siesta: 14.56496 9.16895 19.49073 1 19
siesta: 18.30485 9.16895 19.49073 2 20
siesta: 4.73838 9.16895 19.49073 1 21
siesta: 8.47827 9.16895 19.49073 2 22
siesta: 14.56496 3.03112 19.49073 1 23
siesta: 18.30485 3.03112 19.49073 2 24
siesta: 9.65167 3.03112 15.94698 1 25
siesta: 19.47825 15.30679 15.94698 1 26
siesta: 9.65167 15.30679 15.94698 1 27
siesta: 19.47825 9.16895 15.94698 1 28
siesta: 9.65167 9.16895 15.94698 1 29
siesta: 19.47825 3.03112 15.94698 1 30
siesta: 3.56518 3.03112 15.94655 2 31
siesta: 13.39176 15.30679 15.94655 2 32
siesta: 3.56518 15.30679 15.94655 2 33
siesta: 13.39176 9.16895 15.94655 2 34
siesta: 3.56518 9.16895 15.94655 2 35
siesta: 13.39176 3.03112 15.94655 2 36
siesta: 4.73838 18.37570 14.17521 1 37
siesta: 8.47827 18.37570 14.17521 2 38
siesta: 14.56496 12.23787 14.17521 1 39
siesta: 18.30485 12.23787 14.17521 2 40
siesta: 4.73838 12.23787 14.17521 1 41
siesta: 8.47827 12.23787 14.17521 2 42
siesta: 14.56496 6.10004 14.17521 1 43
siesta: 18.30485 6.10004 14.17521 2 44
siesta: 4.73838 6.10004 14.17521 1 45
siesta: 8.47827 6.10004 14.17521 2 46
siesta: 14.56496 18.37570 14.17521 1 47
siesta: 18.30485 18.37570 14.17521 2 48
siesta: 9.65167 18.37570 10.63146 1 49
siesta: 19.47825 12.23787 10.63146 1 50
siesta: 9.65167 12.23787 10.63146 1 51
siesta: 19.47825 6.10004 10.63146 1 52
siesta: 9.65167 6.10004 10.63146 1 53
siesta: 19.47825 18.37570 10.63146 1 54
siesta: 3.56518 18.37570 10.63104 2 55
siesta: 13.39176 12.23787 10.63104 2 56
siesta: 3.56518 12.23787 10.63104 2 57
siesta: 13.39176 6.10004 10.63104 2 58
siesta: 3.56518 6.10004 10.63104 2 59
siesta: 13.39176 18.37570 10.63104 2 60
siesta: 4.73838 3.03112 8.85969 1 61
siesta: 8.47827 3.03112 8.85969 2 62
siesta: 14.56496 15.30679 8.85969 1 63
siesta: 18.30485 15.30679 8.85969 2 64
siesta: 4.73838 15.30679 8.85969 1 65
siesta: 8.47827 15.30679 8.85969 2 66
siesta: 14.56496 9.16895 8.85969 1 67
siesta: 18.30485 9.16895 8.85969 2 68
siesta: 4.73838 9.16895 8.85969 1 69
siesta: 8.47827 9.16895 8.85969 2 70
siesta: 14.56496 3.03112 8.85969 1 71
siesta: 18.30485 3.03112 8.85969 2 72
siesta: 9.65167 3.03112 5.31594 1 73
siesta: 19.47825 15.30679 5.31594 1 74
siesta: 9.65167 15.30679 5.31594 1 75
siesta: 19.47825 9.16895 5.31594 1 76
siesta: 9.65167 9.16895 5.31594 1 77
siesta: 19.47825 3.03112 5.31594 1 78
siesta: 3.56518 3.03112 5.31552 2 79
siesta: 13.39176 15.30679 5.31552 2 80
siesta: 3.56518 15.30679 5.31552 2 81
siesta: 13.39176 9.16895 5.31552 2 82
siesta: 3.56518 9.16895 5.31552 2 83
siesta: 13.39176 3.03112 5.31552 2 84
siesta: 4.73838 18.37570 3.54417 1 85
siesta: 8.47827 18.37570 3.54417 2 86
siesta: 14.56496 12.23787 3.54417 1 87
siesta: 18.30485 12.23787 3.54417 2 88
siesta: 4.73838 12.23787 3.54417 1 89
siesta: 8.47827 12.23787 3.54417 2 90
siesta: 14.56496 6.10004 3.54417 1 91
siesta: 18.30485 6.10004 3.54417 2 92
siesta: 4.73838 6.10004 3.54417 1 93
siesta: 8.47827 6.10004 3.54417 2 94
siesta: 14.56496 -0.00000 3.54417 1 95
siesta: 18.30485 18.37570 3.54417 2 96
siesta: 9.58438 6.15606 24.37122 3 97
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 97 1357 1552
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 = F
redata: Number of Atomic Species = 3
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: 867.000000
Total ionic charge: 867.000000
Kpoints in: 6 . Kpoints trimmed: 5
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.106568 0.000000 -0.000000 0.222222
siesta: 2 0.000000 0.000000 0.000000 0.111111
siesta: 3 -0.106568 0.113742 0.000000 0.222222
siesta: 4 0.000000 0.113742 0.000000 0.222222
siesta: 5 0.106568 0.113742 0.000000 0.222222
siesta: k-grid: Number of k-points = 5
siesta: k-grid: Cutoff (effective) = 14.616 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 3 1
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
* Maximum dynamic memory allocated = 3 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.99110000 0.66461412 0.37505417 1 1 Zn
0.49110000 0.66461412 0.37505417 1 2 Zn
0.99110000 0.33128079 0.37505417 1 3 Zn
0.49110000 0.33128079 0.37505417 1 4 Zn
0.99110000 0.99794745 0.37505417 1 5 Zn
0.49110000 0.99794745 0.37505417 1 6 Zn
0.68140500 0.66461412 0.37504667 2 7 O
0.18140500 0.66461412 0.37504667 2 8 O
0.68140500 0.33128079 0.37504667 2 9 O
0.18140500 0.33128079 0.37504667 2 10 O
0.68140500 0.99794746 0.37504667 2 11 O
0.18140500 0.99794746 0.37504667 2 12 O
0.24110000 0.16461412 0.34380153 1 13 Zn
0.43139500 0.16461412 0.34380153 2 14 O
0.74110000 0.83128079 0.34380153 1 15 Zn
0.93139500 0.83128079 0.34380153 2 16 O
0.24110000 0.83128079 0.34380153 1 17 Zn
0.43139500 0.83128079 0.34380153 2 18 O
0.74110000 0.49794745 0.34380153 1 19 Zn
0.93139500 0.49794745 0.34380153 2 20 O
0.24110000 0.49794745 0.34380153 1 21 Zn
0.43139500 0.49794745 0.34380153 2 22 O
0.74110000 0.16461412 0.34380153 1 23 Zn
0.93139500 0.16461412 0.34380153 2 24 O
0.49110000 0.16461412 0.28129250 1 25 Zn
0.99110000 0.83128079 0.28129250 1 26 Zn
0.49110000 0.83128079 0.28129250 1 27 Zn
0.99110000 0.49794745 0.28129250 1 28 Zn
0.49110000 0.49794745 0.28129250 1 29 Zn
0.99110000 0.16461412 0.28129250 1 30 Zn
0.18140500 0.16461412 0.28128500 2 31 O
0.68140500 0.83128079 0.28128500 2 32 O
0.18140500 0.83128079 0.28128500 2 33 O
0.68140500 0.49794745 0.28128500 2 34 O
0.18140500 0.49794745 0.28128500 2 35 O
0.68140500 0.16461412 0.28128500 2 36 O
0.24110000 0.99794745 0.25003986 1 37 Zn
0.43139500 0.99794745 0.25003986 2 38 O
0.74110000 0.66461412 0.25003986 1 39 Zn
0.93139500 0.66461412 0.25003986 2 40 O
0.24110000 0.66461412 0.25003986 1 41 Zn
0.43139500 0.66461412 0.25003986 2 42 O
0.74110000 0.33128079 0.25003986 1 43 Zn
0.93139500 0.33128079 0.25003986 2 44 O
0.24110000 0.33128079 0.25003986 1 45 Zn
0.43139500 0.33128079 0.25003986 2 46 O
0.74110000 0.99794745 0.25003986 1 47 Zn
0.93139500 0.99794745 0.25003986 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48767616 0.33432295 0.42988969 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 100 x 96 x 288 = 2764800
InitMesh: Mesh cutoff (required, used) = 250.000 254.709 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 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
* Maximum dynamic memory allocated = 698 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -9423.163834
siesta: Eions = 108323.122126
siesta: Ena = 8944.610069
siesta: Ekin = 89294.171617
siesta: Enl = -66745.082033
siesta: DEna = -0.002317
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -15384.271209
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92297.077455
siesta: Etot = -92213.696000
siesta: FreeEng = -92213.696000
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92297.0775 -92213.6960 -92213.6960 1.8641 -4.2690
timer: Routine,Calls,Time,% = IterSCF 1 159.646 98.41
elaps: Routine,Calls,Wall,% = IterSCF 1 167.253 98.00
Dipole moment in unit cell = 0.0000 0.0000 33.5042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.016148 Ry/Bohr/e
siesta: 2 -92843.9057 -92076.1565 -92076.1648 19.7769 2.2569
Dipole moment in unit cell = 0.0000 0.0000 1.7395 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e
siesta: 3 -92255.6190 -92219.6936 -92219.7418 1.6412 -3.8582
Dipole moment in unit cell = 0.0000 0.0000 6.9005 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003326 Ry/Bohr/e
siesta: 4 -92247.9805 -92202.3462 -92202.3550 1.0742 -2.9475
Dipole moment in unit cell = 0.0000 0.0000 5.3644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002585 Ry/Bohr/e
siesta: 5 -92242.1819 -92203.7757 -92203.8692 0.9144 -3.2359
Dipole moment in unit cell = 0.0000 0.0000 4.7397 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002284 Ry/Bohr/e
siesta: 6 -92240.2046 -92204.2096 -92204.2748 0.9035 -3.3622
Dipole moment in unit cell = -0.0000 -0.0000 -0.1845 D
Electric field for dipole correction = 0.000000 0.000000 0.000089 Ry/Bohr/e
siesta: 7 -92235.6912 -92203.3071 -92203.3796 0.8530 -3.0784
Dipole moment in unit cell = -0.0000 -0.0000 -6.7851 D
Electric field for dipole correction = 0.000000 0.000000 0.003270 Ry/Bohr/e
siesta: 8 -92232.8718 -92204.6200 -92204.6832 0.8127 -3.2865
Dipole moment in unit cell = -0.0000 -0.0000 -7.3644 D
Electric field for dipole correction = 0.000000 0.000000 0.003549 Ry/Bohr/e
siesta: 9 -92233.9718 -92203.1698 -92203.2605 0.7712 -3.2837
Dipole moment in unit cell = -0.0000 -0.0000 -6.3489 D
Electric field for dipole correction = 0.000000 0.000000 0.003060 Ry/Bohr/e
siesta: 10 -92229.0128 -92201.3035 -92201.3966 0.6401 -3.9334
Dipole moment in unit cell = -0.0000 -0.0000 -13.5244 D
Electric field for dipole correction = 0.000000 0.000000 0.006518 Ry/Bohr/e
siesta: 11 -92240.8894 -92191.7717 -92191.7822 1.1218 -4.6034
Dipole moment in unit cell = -0.0000 -0.0000 -10.5695 D
Electric field for dipole correction = 0.000000 0.000000 0.005094 Ry/Bohr/e
siesta: 12 -92237.9093 -92190.3380 -92190.3554 1.0733 -4.2204
Dipole moment in unit cell = -0.0000 -0.0000 -3.1204 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 13 -92231.2868 -92190.7900 -92190.7998 0.5754 -4.2595
Dipole moment in unit cell = -0.0000 -0.0000 -2.2376 D
Electric field for dipole correction = 0.000000 0.000000 0.001078 Ry/Bohr/e
siesta: 14 -92231.2664 -92190.6685 -92190.6771 0.5525 -4.3626
Dipole moment in unit cell = 0.0000 0.0000 0.8268 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 15 -92228.0645 -92194.4605 -92194.4690 0.4573 -4.4204
Dipole moment in unit cell = 0.0000 0.0000 2.6390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001272 Ry/Bohr/e
siesta: 16 -92225.3141 -92196.1007 -92196.1090 0.4266 -4.2831
Dipole moment in unit cell = 0.0000 0.0000 1.8290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000882 Ry/Bohr/e
siesta: 17 -92222.7595 -92196.5401 -92196.5489 0.3833 -3.8217
Dipole moment in unit cell = -0.0000 -0.0000 -1.2068 D
Electric field for dipole correction = 0.000000 0.000000 0.000582 Ry/Bohr/e
siesta: 18 -92222.7397 -92197.6850 -92197.6934 0.3833 -3.7035
Dipole moment in unit cell = 0.0000 0.0000 0.0130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000006 Ry/Bohr/e
siesta: 19 -92222.2766 -92198.0671 -92198.0757 0.3708 -3.6195
Dipole moment in unit cell = -0.0000 -0.0000 -0.4056 D
Electric field for dipole correction = 0.000000 0.000000 0.000195 Ry/Bohr/e
siesta: 20 -92222.2749 -92199.9292 -92199.9381 0.3607 -3.6297
Dipole moment in unit cell = -0.0000 -0.0000 -0.9984 D
Electric field for dipole correction = 0.000000 0.000000 0.000481 Ry/Bohr/e
siesta: 21 -92221.7781 -92206.8451 -92206.8538 0.2841 -3.5988
Dipole moment in unit cell = 0.0000 0.0000 0.3951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 22 -92221.2664 -92211.1399 -92211.1485 0.2066 -3.4541
Dipole moment in unit cell = 0.0000 0.0000 0.7348 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 23 -92221.1992 -92211.1349 -92211.1449 0.1976 -3.4639
Dipole moment in unit cell = 0.0000 0.0000 0.6865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 24 -92221.1571 -92212.2376 -92212.2482 0.1872 -3.4726
Dipole moment in unit cell = 0.0000 0.0000 0.8325 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 25 -92221.0217 -92214.4810 -92214.4912 0.1363 -3.4826
Dipole moment in unit cell = 0.0000 0.0000 0.8937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 26 -92220.9431 -92218.5933 -92218.6084 0.0424 -3.5242
Dipole moment in unit cell = 0.0000 0.0000 0.6896 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 27 -92220.9407 -92219.2862 -92219.3116 0.0436 -3.5065
Dipole moment in unit cell = 0.0000 0.0000 0.5180 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 28 -92220.9478 -92219.6109 -92219.6367 0.0453 -3.4725
Dipole moment in unit cell = 0.0000 0.0000 0.4812 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 29 -92220.9555 -92220.6066 -92220.6304 0.0430 -3.4445
Dipole moment in unit cell = 0.0000 0.0000 1.2661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 30 -92220.8988 -92220.7884 -92220.8090 0.0438 -3.5282
Dipole moment in unit cell = 0.0000 0.0000 0.7588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 31 -92220.9381 -92220.6785 -92220.7038 0.0434 -3.4550
Dipole moment in unit cell = 0.0000 0.0000 0.8292 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 32 -92220.9277 -92220.7862 -92220.8071 0.0400 -3.4572
Dipole moment in unit cell = 0.0000 0.0000 0.8637 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 33 -92220.9242 -92220.7798 -92220.8016 0.0385 -3.4611
Dipole moment in unit cell = 0.0000 0.0000 0.8370 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 34 -92220.9132 -92221.1848 -92221.2069 0.0279 -3.4749
Dipole moment in unit cell = 0.0000 0.0000 1.1698 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 35 -92220.8910 -92220.6136 -92220.6375 0.0173 -3.5270
Dipole moment in unit cell = 0.0000 0.0000 1.2295 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e
siesta: 36 -92220.8877 -92220.5122 -92220.5389 0.0133 -3.5367
Dipole moment in unit cell = 0.0000 0.0000 1.2793 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e
siesta: 37 -92220.8844 -92220.4489 -92220.4760 0.0103 -3.5471
Dipole moment in unit cell = 0.0000 0.0000 1.0563 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 38 -92220.8902 -92220.5091 -92220.5367 0.0182 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 1.1737 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 39 -92220.8839 -92220.4273 -92220.4534 0.0160 -3.5339
Dipole moment in unit cell = 0.0000 0.0000 1.3791 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e
siesta: 40 -92220.8775 -92220.5171 -92220.5436 0.0142 -3.5591
Dipole moment in unit cell = 0.0000 0.0000 1.2663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 41 -92220.8799 -92220.5129 -92220.5400 0.0127 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 1.3020 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e
siesta: 42 -92220.8797 -92220.4606 -92220.4875 0.0165 -3.5484
Dipole moment in unit cell = 0.0000 0.0000 1.4263 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e
siesta: 43 -92220.8756 -92220.5491 -92220.5759 0.0097 -3.5630
Dipole moment in unit cell = 0.0000 0.0000 1.4408 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e
siesta: 44 -92220.8752 -92220.5461 -92220.5735 0.0083 -3.5655
Dipole moment in unit cell = 0.0000 0.0000 1.4577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000703 Ry/Bohr/e
siesta: 45 -92220.8739 -92220.6525 -92220.6801 0.0164 -3.5685
Dipole moment in unit cell = 0.0000 0.0000 1.5883 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e
siesta: 46 -92220.8716 -92220.6128 -92220.6405 0.0108 -3.5828
Dipole moment in unit cell = 0.0000 0.0000 1.5704 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000757 Ry/Bohr/e
siesta: 47 -92220.8720 -92220.7065 -92220.7342 0.0111 -3.5797
Dipole moment in unit cell = 0.0000 0.0000 1.6700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000805 Ry/Bohr/e
siesta: 48 -92220.8698 -92220.5589 -92220.5865 0.0074 -3.5965
Dipole moment in unit cell = 0.0000 0.0000 1.6833 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e
siesta: 49 -92220.8696 -92220.5620 -92220.5901 0.0075 -3.5991
Dipole moment in unit cell = 0.0000 0.0000 1.7308 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e
siesta: 50 -92220.8684 -92220.6783 -92220.7065 0.0034 -3.6105
Dipole moment in unit cell = 0.0000 0.0000 1.6304 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000786 Ry/Bohr/e
siesta: 51 -92220.8693 -92220.6730 -92220.7017 0.0095 -3.5978
Dipole moment in unit cell = 0.0000 0.0000 1.6251 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000783 Ry/Bohr/e
siesta: 52 -92220.8695 -92220.7025 -92220.7310 0.0081 -3.5979
Dipole moment in unit cell = 0.0000 0.0000 1.6768 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e
siesta: 53 -92220.8688 -92220.6599 -92220.6884 0.0045 -3.6044
Dipole moment in unit cell = 0.0000 0.0000 1.6762 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e
siesta: 54 -92220.8688 -92220.6586 -92220.6873 0.0045 -3.6045
Dipole moment in unit cell = 0.0000 0.0000 1.6574 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000799 Ry/Bohr/e
siesta: 55 -92220.8689 -92220.6485 -92220.6771 0.0046 -3.6029
Dipole moment in unit cell = 0.0000 0.0000 1.6551 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e
siesta: 56 -92220.8687 -92220.6609 -92220.6895 0.0035 -3.6032
Dipole moment in unit cell = 0.0000 0.0000 1.6559 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e
siesta: 57 -92220.8687 -92220.6664 -92220.6951 0.0032 -3.6031
Dipole moment in unit cell = 0.0000 0.0000 1.6519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e
siesta: 58 -92220.8688 -92220.6777 -92220.7065 0.0036 -3.6021
Dipole moment in unit cell = 0.0000 0.0000 1.6528 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000797 Ry/Bohr/e
siesta: 59 -92220.8688 -92220.7383 -92220.7671 0.0029 -3.6014
Dipole moment in unit cell = 0.0000 0.0000 1.6545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000797 Ry/Bohr/e
siesta: 60 -92220.8687 -92220.7323 -92220.7610 0.0029 -3.6013
Dipole moment in unit cell = 0.0000 0.0000 1.6722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 61 -92220.8684 -92220.7450 -92220.7738 0.0038 -3.6050
Dipole moment in unit cell = 0.0000 0.0000 1.6765 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e
siesta: 62 -92220.8684 -92220.7556 -92220.7845 0.0040 -3.6060
Dipole moment in unit cell = 0.0000 0.0000 1.6719 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 63 -92220.8684 -92220.8225 -92220.8515 0.0020 -3.6062
Dipole moment in unit cell = 0.0000 0.0000 1.6671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000803 Ry/Bohr/e
siesta: 64 -92220.8685 -92220.8223 -92220.8513 0.0019 -3.6052
Dipole moment in unit cell = 0.0000 0.0000 1.6625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e
siesta: 65 -92220.8685 -92220.8148 -92220.8437 0.0017 -3.6040
Dipole moment in unit cell = 0.0000 0.0000 1.7034 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e
siesta: 66 -92220.8681 -92220.8221 -92220.8509 0.0013 -3.6095
Dipole moment in unit cell = 0.0000 0.0000 1.7100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e
siesta: 67 -92220.8680 -92220.8257 -92220.8546 0.0013 -3.6104
Dipole moment in unit cell = 0.0000 0.0000 1.7308 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e
siesta: 68 -92220.8677 -92220.8413 -92220.8702 0.0010 -3.6137
Dipole moment in unit cell = 0.0000 0.0000 1.7660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000851 Ry/Bohr/e
siesta: 69 -92220.8673 -92220.8553 -92220.8843 0.0012 -3.6184
Dipole moment in unit cell = 0.0000 0.0000 1.7672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e
siesta: 70 -92220.8673 -92220.8544 -92220.8835 0.0012 -3.6186
Dipole moment in unit cell = 0.0000 0.0000 1.7747 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e
siesta: 71 -92220.8673 -92220.8640 -92220.8931 0.0009 -3.6197
Dipole moment in unit cell = 0.0000 0.0000 1.7709 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000854 Ry/Bohr/e
siesta: 72 -92220.8673 -92220.8669 -92220.8960 0.0010 -3.6190
Dipole moment in unit cell = 0.0000 0.0000 1.7789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000857 Ry/Bohr/e
siesta: 73 -92220.8672 -92220.8766 -92220.9058 0.0006 -3.6197
Dipole moment in unit cell = 0.0000 0.0000 1.7792 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000858 Ry/Bohr/e
siesta: 74 -92220.8672 -92220.8806 -92220.9097 0.0004 -3.6198
Dipole moment in unit cell = 0.0000 0.0000 1.7781 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000857 Ry/Bohr/e
siesta: E_KS(eV) = -92220.8815
siesta: E_KS - E_eggbox = -92220.8815
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.842684 -9.048906 0.694792
----------------------------------------
Max 20.838740
Res 1.770518 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 20.838740 constrained
Stress-tensor-Voigt (kbar): -25.29 -37.55 -52.50 -0.15 -0.51 0.52
(Free)E + p*V (eV/cell) -92147.9574
Target enthalpy (eV/cell) -92220.9106
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.222 0.492 0.188 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.171 0.230
2 11.245 0.507 0.188 1.981 1.974 1.975 1.984 1.972 0.008
0.005 0.002 0.003 0.009 0.225 0.182 0.230
3 11.225 0.494 0.190 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.227 0.170 0.229
4 11.737 0.386 0.497 1.966 1.929 1.970 1.946 1.962 0.022
0.007 -0.006 0.008 0.021 0.290 0.449 0.291
5 11.223 0.493 0.188 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.171 0.230
6 11.244 0.508 0.188 1.981 1.974 1.976 1.984 1.972 0.008
0.005 0.002 0.003 0.009 0.225 0.180 0.230
13 11.186 0.333 0.238 1.979 1.974 1.977 1.979 1.973 0.004
0.006 0.006 0.004 0.005 0.246 0.245 0.217
15 11.188 0.337 0.235 1.980 1.974 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.244 0.245 0.219
17 11.190 0.337 0.235 1.980 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.245 0.218
19 11.180 0.331 0.238 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.246 0.219
21 11.186 0.333 0.238 1.979 1.974 1.977 1.979 1.973 0.004
0.006 0.006 0.004 0.005 0.246 0.245 0.217
23 11.181 0.331 0.238 1.980 1.975 1.976 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.239 0.246 0.219
25 11.157 0.304 0.260 1.980 1.973 1.974 1.978 1.974 0.005
0.006 0.006 0.005 0.006 0.233 0.224 0.230
26 11.153 0.301 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
27 11.155 0.303 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
28 11.154 0.301 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
29 11.156 0.303 0.261 1.980 1.973 1.974 1.978 1.974 0.005
0.006 0.006 0.005 0.006 0.234 0.223 0.230
30 11.154 0.301 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
37 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.227
41 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.158 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.227
45 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.227
49 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.235 0.230 0.226
50 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.235 0.230 0.226
51 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
54 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.235 0.230 0.226
61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.150 0.297 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.230
73 11.190 0.336 0.235 1.980 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
87 11.204 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.205 0.472 0.194 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.008
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.863 -0.037 1.712 1.877 1.648 -0.085 -0.142 -0.086
0.007 0.005 0.005 0.005 0.005
8 6.776 1.865 -0.037 1.713 1.877 1.640 -0.084 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.730 1.870 -0.042 1.736 1.805 1.608 -0.087 -0.111 -0.076
0.007 0.004 0.005 0.005 0.006
10 6.769 1.868 -0.038 1.722 1.855 1.635 -0.084 -0.135 -0.081
0.007 0.005 0.005 0.005 0.005
11 6.778 1.863 -0.037 1.712 1.877 1.649 -0.085 -0.142 -0.086
0.007 0.005 0.005 0.005 0.005
12 6.776 1.865 -0.037 1.713 1.877 1.640 -0.084 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.804 1.866 -0.048 1.740 1.715 1.809 -0.101 -0.101 -0.112
0.008 0.006 0.006 0.009 0.006
16 6.832 1.870 -0.051 1.760 1.722 1.813 -0.106 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.829 1.868 -0.050 1.756 1.722 1.812 -0.105 -0.100 -0.112
0.009 0.007 0.006 0.009 0.006
20 6.832 1.870 -0.051 1.762 1.723 1.811 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.802 1.865 -0.047 1.742 1.710 1.811 -0.101 -0.100 -0.112
0.008 0.006 0.006 0.009 0.006
24 6.832 1.870 -0.051 1.762 1.723 1.811 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.771 1.781 1.773 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.844 1.857 -0.047 1.771 1.782 1.771 -0.107 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.845 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.844 1.857 -0.047 1.773 1.780 1.771 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.845 1.857 -0.047 1.774 1.779 1.773 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.768 1.771 1.783 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.768 1.771 1.783 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.845 1.855 -0.045 1.770 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
58 6.845 1.854 -0.045 1.772 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
60 6.845 1.855 -0.045 1.771 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.832 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.432 1.284 0.044 0.277 0.273 0.207 0.059 0.081 0.045
0.019 0.045 0.016 0.046 0.037
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 794 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.99154685 0.66459159 0.37500369 1 1 Zn
0.49151431 0.66462122 0.37502940 1 2 Zn
0.99156020 0.33123495 0.37499955 1 3 Zn
0.49128515 0.33107806 0.37271286 1 4 Zn
0.99154737 0.99787954 0.37500414 1 5 Zn
0.49151191 0.99786045 0.37502740 1 6 Zn
0.68125195 0.66453393 0.37508817 2 7 O
0.18123903 0.66457241 0.37508495 2 8 O
0.68119855 0.33126780 0.37515249 2 9 O
0.18125899 0.33126211 0.37510057 2 10 O
0.68125477 0.99798333 0.37508806 2 11 O
0.18123660 0.99794547 0.37508500 2 12 O
0.24084960 0.16453604 0.34390306 1 13 Zn
0.43147471 0.16467597 0.34386271 2 14 O
0.74088313 0.83123861 0.34390043 1 15 Zn
0.93140627 0.83125878 0.34391119 2 16 O
0.24087188 0.83123787 0.34390512 1 17 Zn
0.43142393 0.83125696 0.34390624 2 18 O
0.74093603 0.49806746 0.34387542 1 19 Zn
0.93137720 0.49788884 0.34391547 2 20 O
0.24083867 0.49793482 0.34390218 1 21 Zn
0.43147804 0.49783579 0.34387097 2 22 O
0.74093219 0.16440206 0.34387575 1 23 Zn
0.93137663 0.16463339 0.34391555 2 24 O
0.49118280 0.16455518 0.28124927 1 25 Zn
0.99120128 0.83123532 0.28126330 1 26 Zn
0.49119202 0.83123698 0.28126455 1 27 Zn
0.99120174 0.49790765 0.28125693 1 28 Zn
0.49118694 0.49791220 0.28124608 1 29 Zn
0.99120256 0.16456221 0.28125699 1 30 Zn
0.18142759 0.16460282 0.28125774 2 31 O
0.68142747 0.83125917 0.28125558 2 32 O
0.18142491 0.83125913 0.28125219 2 33 O
0.68142421 0.49789584 0.28127209 2 34 O
0.18143017 0.49791759 0.28125837 2 35 O
0.68142708 0.16462471 0.28127178 2 36 O
0.24109533 0.99789396 0.25004682 1 37 Zn
0.43143661 0.99793697 0.25006767 2 38 O
0.74110615 0.66458770 0.25004326 1 39 Zn
0.93142645 0.66458541 0.25006828 2 40 O
0.24109394 0.66457884 0.25004641 1 41 Zn
0.43143662 0.66458019 0.25006912 2 42 O
0.74110977 0.33123487 0.25003716 1 43 Zn
0.93142424 0.33126070 0.25006978 2 44 O
0.24109132 0.33123447 0.25004432 1 45 Zn
0.43144120 0.33126273 0.25007132 2 46 O
0.74110598 0.99788467 0.25004365 1 47 Zn
0.93142625 0.99793452 0.25006814 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48774589 0.33447547 0.43218475 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.0551 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001472 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92223.3301 -92223.2673 -92223.2965 0.2559 -3.9113
Dipole moment in unit cell = -0.0000 -0.0000 -8.2715 D
Electric field for dipole correction = 0.000000 0.000000 0.003987 Ry/Bohr/e
siesta: 2 -92227.9374 -92222.4961 -92222.5285 0.4605 -4.0680
Dipole moment in unit cell = 0.0000 0.0000 1.7111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e
siesta: 3 -92223.2431 -92223.2658 -92223.2902 0.1613 -3.6093
Dipole moment in unit cell = 0.0000 0.0000 1.4220 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e
siesta: 4 -92223.2505 -92223.2615 -92223.2885 0.1357 -3.5519
Dipole moment in unit cell = 0.0000 0.0000 1.4922 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000719 Ry/Bohr/e
siesta: 5 -92223.2475 -92223.2617 -92223.2860 0.1377 -3.5649
Dipole moment in unit cell = 0.0000 0.0000 2.0062 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e
siesta: 6 -92223.2400 -92223.2337 -92223.2587 0.0523 -3.6536
Dipole moment in unit cell = 0.0000 0.0000 2.0859 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001005 Ry/Bohr/e
siesta: 7 -92223.2417 -92223.2272 -92223.2561 0.0346 -3.6691
Dipole moment in unit cell = 0.0000 0.0000 1.7329 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000835 Ry/Bohr/e
siesta: 8 -92223.2388 -92223.2237 -92223.2533 0.0088 -3.6163
Dipole moment in unit cell = 0.0000 0.0000 1.7186 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000828 Ry/Bohr/e
siesta: 9 -92223.2389 -92223.2226 -92223.2505 0.0054 -3.6106
Dipole moment in unit cell = 0.0000 0.0000 1.7818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e
siesta: 10 -92223.2379 -92223.2268 -92223.2545 0.0066 -3.6158
Dipole moment in unit cell = 0.0000 0.0000 1.7841 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000860 Ry/Bohr/e
siesta: 11 -92223.2379 -92223.2267 -92223.2543 0.0038 -3.6148
Dipole moment in unit cell = 0.0000 0.0000 1.7617 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000849 Ry/Bohr/e
siesta: 12 -92223.2381 -92223.2306 -92223.2580 0.0012 -3.6113
Dipole moment in unit cell = 0.0000 0.0000 1.7576 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000847 Ry/Bohr/e
siesta: 13 -92223.2381 -92223.2308 -92223.2582 0.0011 -3.6107
Dipole moment in unit cell = 0.0000 0.0000 1.7521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e
siesta: 14 -92223.2382 -92223.2345 -92223.2618 0.0012 -3.6097
Dipole moment in unit cell = 0.0000 0.0000 1.7491 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000843 Ry/Bohr/e
siesta: 15 -92223.2382 -92223.2357 -92223.2631 0.0011 -3.6093
Dipole moment in unit cell = 0.0000 0.0000 1.7424 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e
siesta: 16 -92223.2383 -92223.2374 -92223.2647 0.0002 -3.6087
Dipole moment in unit cell = 0.0000 0.0000 1.7420 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e
siesta: E_KS(eV) = -92223.2374
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 8.000808 -9.105645 1.053793
----------------------------------------
Max 12.668339
Res 1.132332 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 12.668339 constrained
Stress-tensor-Voigt (kbar): -25.83 -38.44 -46.63 -0.16 -0.42 0.19
(Free)E + p*V (eV/cell) -92153.1175
Target enthalpy (eV/cell) -92223.2647
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.221 0.489 0.189 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.171 0.230
2 11.241 0.500 0.192 1.981 1.974 1.975 1.984 1.972 0.008
0.005 0.002 0.004 0.009 0.226 0.181 0.230
3 11.224 0.492 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.227 0.170 0.229
4 11.586 0.279 0.514 1.968 1.930 1.959 1.950 1.963 0.019
0.008 -0.004 0.009 0.019 0.275 0.418 0.279
5 11.221 0.490 0.189 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.171 0.230
6 11.241 0.502 0.191 1.981 1.975 1.975 1.984 1.972 0.008
0.005 0.002 0.003 0.009 0.227 0.179 0.230
13 11.189 0.336 0.238 1.979 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.246 0.217
15 11.188 0.338 0.234 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.244 0.245 0.219
17 11.191 0.339 0.234 1.980 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.245 0.218
19 11.183 0.333 0.238 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.239 0.246 0.220
21 11.189 0.335 0.238 1.979 1.975 1.977 1.979 1.973 0.004
0.006 0.006 0.004 0.005 0.246 0.246 0.217
23 11.184 0.334 0.237 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.239 0.246 0.220
25 11.160 0.303 0.262 1.980 1.973 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.224 0.230
26 11.154 0.301 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
27 11.156 0.303 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.155 0.302 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
29 11.159 0.302 0.262 1.980 1.973 1.974 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.223 0.230
30 11.155 0.303 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
37 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.158 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.227
45 11.157 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.226
47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
49 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
50 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.226
54 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.230
73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
87 11.204 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
91 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.008
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.863 -0.037 1.714 1.877 1.648 -0.085 -0.142 -0.086
0.007 0.005 0.005 0.005 0.005
8 6.778 1.864 -0.038 1.714 1.878 1.642 -0.084 -0.141 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.731 1.871 -0.041 1.733 1.802 1.614 -0.087 -0.111 -0.076
0.007 0.005 0.005 0.005 0.006
10 6.771 1.868 -0.038 1.721 1.857 1.638 -0.084 -0.136 -0.081
0.007 0.005 0.005 0.005 0.006
11 6.780 1.863 -0.037 1.713 1.877 1.649 -0.085 -0.142 -0.086
0.007 0.005 0.005 0.005 0.005
12 6.778 1.864 -0.038 1.714 1.878 1.642 -0.084 -0.141 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.812 1.865 -0.048 1.742 1.722 1.812 -0.101 -0.102 -0.113
0.009 0.006 0.006 0.009 0.006
16 6.831 1.870 -0.051 1.759 1.722 1.812 -0.106 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.828 1.868 -0.050 1.755 1.722 1.813 -0.104 -0.100 -0.112
0.009 0.007 0.006 0.009 0.006
20 6.831 1.870 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.810 1.865 -0.048 1.743 1.717 1.812 -0.101 -0.101 -0.113
0.009 0.007 0.006 0.009 0.006
24 6.831 1.870 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.771 1.781 1.773 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.844 1.857 -0.047 1.771 1.782 1.771 -0.107 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.845 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.844 1.857 -0.047 1.772 1.780 1.771 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.844 1.857 -0.047 1.774 1.779 1.772 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.768 1.771 1.783 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.768 1.771 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.770 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.045 1.768 1.771 1.783 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
58 6.845 1.855 -0.045 1.772 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
60 6.845 1.855 -0.045 1.771 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.550 1.446 0.031 0.220 0.328 0.206 0.039 0.098 0.031
0.016 0.044 0.013 0.046 0.032
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 862 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.99218304 0.66455951 0.37493183 1 1 Zn
0.49210416 0.66463133 0.37499415 1 2 Zn
0.99221538 0.33116968 0.37492179 1 3 Zn
0.49154875 0.33078943 0.36937953 1 4 Zn
0.99218430 0.99778286 0.37493290 1 5 Zn
0.49209834 0.99773659 0.37498930 1 6 Zn
0.68103404 0.66441976 0.37514727 2 7 O
0.18100274 0.66451302 0.37513944 2 8 O
0.68090464 0.33124931 0.37530316 2 9 O
0.18105111 0.33123553 0.37517732 2 10 O
0.68104089 0.99803440 0.37514699 2 11 O
0.18099684 0.99794265 0.37513959 2 12 O
0.24049311 0.16442487 0.34404761 1 13 Zn
0.43158820 0.16476403 0.34394981 2 14 O
0.74057438 0.83117856 0.34404124 1 15 Zn
0.93142231 0.83122745 0.34406731 2 16 O
0.24054710 0.83117677 0.34405260 1 17 Zn
0.43146512 0.83122304 0.34405531 2 18 O
0.74070259 0.49823832 0.34398061 1 19 Zn
0.93135187 0.49780540 0.34407768 2 20 O
0.24046662 0.49791684 0.34404547 1 21 Zn
0.43159627 0.49767681 0.34396984 2 22 O
0.74069327 0.16410015 0.34398142 1 23 Zn
0.93135048 0.16466081 0.34407788 2 24 O
0.49130068 0.16447128 0.28118772 1 25 Zn
0.99134548 0.83117058 0.28122173 1 26 Zn
0.49132303 0.83117461 0.28122475 1 27 Zn
0.99134660 0.49785097 0.28120629 1 28 Zn
0.49131071 0.49786201 0.28118000 1 29 Zn
0.99134857 0.16448831 0.28120644 1 30 Zn
0.18145974 0.16458673 0.28121892 2 31 O
0.68145945 0.83122839 0.28121369 2 32 O
0.18145327 0.83122830 0.28120548 2 33 O
0.68145157 0.49782235 0.28125372 2 34 O
0.18146600 0.49787508 0.28122044 2 35 O
0.68145851 0.16463979 0.28125296 2 36 O
0.24108868 0.99781779 0.25005673 1 37 Zn
0.43149586 0.99792205 0.25010725 2 38 O
0.74111491 0.66455007 0.25004809 1 39 Zn
0.93147123 0.66454453 0.25010874 2 40 O
0.24108530 0.66452862 0.25005574 1 41 Zn
0.43149588 0.66453188 0.25011077 2 42 O
0.74112368 0.33116950 0.25003332 1 43 Zn
0.93146587 0.33123210 0.25011238 2 44 O
0.24107896 0.33116852 0.25005066 1 45 Zn
0.43150698 0.33123703 0.25011610 2 46 O
0.74111449 0.99779528 0.25004904 1 47 Zn
0.93147073 0.99791610 0.25010839 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48784518 0.33469260 0.43545225 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.5043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001689 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92225.2755 -92225.1611 -92225.1884 0.2974 -3.9880
Dipole moment in unit cell = -0.0000 -0.0000 -10.9650 D
Electric field for dipole correction = 0.000000 0.000000 0.005285 Ry/Bohr/e
siesta: 2 -92233.6254 -92224.0228 -92224.0564 0.8404 -3.9311
Dipole moment in unit cell = 0.0000 0.0000 2.8335 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001366 Ry/Bohr/e
siesta: 3 -92225.1913 -92225.1616 -92225.2223 0.2650 -3.8316
Dipole moment in unit cell = 0.0000 0.0000 1.4711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000709 Ry/Bohr/e
siesta: 4 -92225.1500 -92225.1428 -92225.1748 0.1866 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 1.6480 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000794 Ry/Bohr/e
siesta: 5 -92225.1435 -92225.1462 -92225.1688 0.1953 -3.5731
Dipole moment in unit cell = 0.0000 0.0000 1.8749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000904 Ry/Bohr/e
siesta: 6 -92225.1389 -92225.1469 -92225.1714 0.1852 -3.6164
Dipole moment in unit cell = 0.0000 0.0000 1.8205 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000877 Ry/Bohr/e
siesta: 7 -92225.1395 -92225.1118 -92225.1384 0.0155 -3.5861
Dipole moment in unit cell = 0.0000 0.0000 1.7103 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e
siesta: 8 -92225.1400 -92225.1109 -92225.1367 0.0188 -3.5648
Dipole moment in unit cell = 0.0000 0.0000 1.8293 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000882 Ry/Bohr/e
siesta: 9 -92225.1361 -92225.1176 -92225.1423 0.0071 -3.5907
Dipole moment in unit cell = 0.0000 0.0000 1.8150 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000875 Ry/Bohr/e
siesta: 10 -92225.1362 -92225.1184 -92225.1436 0.0076 -3.5884
Dipole moment in unit cell = 0.0000 0.0000 1.8043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000870 Ry/Bohr/e
siesta: 11 -92225.1358 -92225.1239 -92225.1488 0.0057 -3.5865
Dipole moment in unit cell = 0.0000 0.0000 1.7932 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000864 Ry/Bohr/e
siesta: 12 -92225.1359 -92225.1238 -92225.1488 0.0042 -3.5843
Dipole moment in unit cell = 0.0000 0.0000 1.7987 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000867 Ry/Bohr/e
siesta: 13 -92225.1356 -92225.1278 -92225.1527 0.0043 -3.5858
Dipole moment in unit cell = 0.0000 0.0000 1.7798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000858 Ry/Bohr/e
siesta: 14 -92225.1358 -92225.1286 -92225.1537 0.0018 -3.5822
Dipole moment in unit cell = 0.0000 0.0000 1.7832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e
siesta: 15 -92225.1358 -92225.1323 -92225.1573 0.0006 -3.5822
Dipole moment in unit cell = 0.0000 0.0000 1.7825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000859 Ry/Bohr/e
siesta: 16 -92225.1359 -92225.1325 -92225.1574 0.0006 -3.5820
Dipole moment in unit cell = 0.0000 0.0000 1.7768 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e
siesta: 17 -92225.1359 -92225.1340 -92225.1589 0.0001 -3.5817
Dipole moment in unit cell = 0.0000 0.0000 1.7753 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e
siesta: E_KS(eV) = -92225.1344
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 8.037930 -9.134256 1.239051
----------------------------------------
Max 6.250703
Res 0.661388 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 6.250703 constrained
Stress-tensor-Voigt (kbar): -26.48 -39.74 -41.15 -0.18 -0.35 -0.13
(Free)E + p*V (eV/cell) -92157.2529
Target enthalpy (eV/cell) -92225.1593
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.219 0.486 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.172 0.230
2 11.241 0.497 0.194 1.981 1.975 1.975 1.984 1.972 0.008
0.005 0.002 0.004 0.009 0.228 0.181 0.230
3 11.223 0.489 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.227 0.171 0.230
4 11.367 0.140 0.523 1.970 1.939 1.939 1.958 1.964 0.016
0.007 0.004 0.008 0.016 0.262 0.353 0.267
5 11.220 0.486 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.172 0.230
6 11.241 0.499 0.193 1.981 1.975 1.975 1.984 1.972 0.008
0.005 0.002 0.003 0.009 0.228 0.179 0.230
13 11.192 0.339 0.237 1.979 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.246 0.217
15 11.188 0.339 0.233 1.980 1.975 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.243 0.245 0.219
17 11.191 0.340 0.233 1.980 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.245 0.218
19 11.188 0.337 0.237 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.246 0.221
21 11.193 0.338 0.237 1.979 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.247 0.217
23 11.188 0.338 0.236 1.980 1.975 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.246 0.221
25 11.162 0.300 0.265 1.980 1.973 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.231
26 11.155 0.303 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
27 11.156 0.304 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
29 11.162 0.300 0.265 1.980 1.973 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.231
30 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
37 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.158 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.227
45 11.157 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.226
47 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
49 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
50 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.226
54 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.230
73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.863 -0.037 1.715 1.877 1.649 -0.085 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
8 6.781 1.864 -0.038 1.714 1.878 1.645 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.734 1.873 -0.041 1.731 1.798 1.622 -0.086 -0.112 -0.078
0.007 0.005 0.005 0.005 0.006
10 6.775 1.867 -0.038 1.720 1.860 1.643 -0.085 -0.137 -0.082
0.007 0.005 0.005 0.005 0.006
11 6.781 1.863 -0.037 1.714 1.877 1.650 -0.085 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
12 6.781 1.864 -0.038 1.714 1.878 1.645 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.822 1.865 -0.050 1.742 1.732 1.815 -0.100 -0.104 -0.115
0.009 0.007 0.006 0.009 0.006
16 6.830 1.870 -0.051 1.759 1.723 1.811 -0.105 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.827 1.868 -0.050 1.754 1.721 1.813 -0.104 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.830 1.870 -0.051 1.760 1.723 1.809 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.820 1.865 -0.049 1.742 1.728 1.815 -0.100 -0.104 -0.115
0.009 0.007 0.006 0.009 0.006
24 6.830 1.870 -0.051 1.759 1.723 1.809 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.843 1.857 -0.047 1.772 1.780 1.770 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.771 1.781 1.772 -0.107 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.844 1.857 -0.047 1.771 1.782 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.844 1.857 -0.047 1.774 1.779 1.771 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.843 1.857 -0.047 1.772 1.780 1.770 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.844 1.857 -0.047 1.774 1.779 1.771 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.768 1.771 1.783 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.845 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.768 1.771 1.783 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.843 1.854 -0.045 1.768 1.771 1.784 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
60 6.845 1.855 -0.045 1.772 1.770 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.713 1.645 0.018 0.180 0.393 0.196 0.021 0.108 0.015
0.012 0.039 0.015 0.044 0.027
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 864 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.99281923 0.66452742 0.37485997 1 1 Zn
0.49269401 0.66464144 0.37495889 1 2 Zn
0.99287056 0.33110441 0.37484402 1 3 Zn
0.49181235 0.33050080 0.36604619 1 4 Zn
0.99282123 0.99768618 0.37486167 1 5 Zn
0.49268478 0.99761272 0.37495119 1 6 Zn
0.68081614 0.66430559 0.37520637 2 7 O
0.18076644 0.66445363 0.37519394 2 8 O
0.68061072 0.33123082 0.37545383 2 9 O
0.18084324 0.33120894 0.37525407 2 10 O
0.68082700 0.99808546 0.37520591 2 11 O
0.18075708 0.99793983 0.37519417 2 12 O
0.24013663 0.16431369 0.34419215 1 13 Zn
0.43170169 0.16485209 0.34403691 2 14 O
0.74026562 0.83111852 0.34418205 1 15 Zn
0.93143835 0.83119611 0.34422343 2 16 O
0.24022233 0.83111567 0.34420009 1 17 Zn
0.43150632 0.83118912 0.34420438 2 18 O
0.74046914 0.49840917 0.34408580 1 19 Zn
0.93132653 0.49772195 0.34423990 2 20 O
0.24009456 0.49789885 0.34418877 1 21 Zn
0.43171450 0.49751783 0.34406870 2 22 O
0.74045435 0.16379824 0.34408709 1 23 Zn
0.93132433 0.16468824 0.34424022 2 24 O
0.49141856 0.16438737 0.28112617 1 25 Zn
0.99148967 0.83110584 0.28118015 1 26 Zn
0.49145404 0.83111224 0.28118496 1 27 Zn
0.99149145 0.49779429 0.28115565 1 28 Zn
0.49143449 0.49781182 0.28111392 1 29 Zn
0.99149458 0.16441441 0.28115589 1 30 Zn
0.18149190 0.16457063 0.28118010 2 31 O
0.68149143 0.83119762 0.28117180 2 32 O
0.18148162 0.83119747 0.28115877 2 33 O
0.68147893 0.49774887 0.28123535 2 34 O
0.18150184 0.49783256 0.28118252 2 35 O
0.68148994 0.16465486 0.28123414 2 36 O
0.24108203 0.99774162 0.25006664 1 37 Zn
0.43155511 0.99790713 0.25014683 2 38 O
0.74112366 0.66451245 0.25005292 1 39 Zn
0.93151601 0.66450365 0.25014920 2 40 O
0.24107667 0.66447839 0.25006507 1 41 Zn
0.43155514 0.66448357 0.25015242 2 42 O
0.74113758 0.33110413 0.25002948 1 43 Zn
0.93150750 0.33120350 0.25015498 2 44 O
0.24106660 0.33110257 0.25005700 1 45 Zn
0.43157275 0.33121132 0.25016089 2 46 O
0.74112300 0.99770590 0.25005443 1 47 Zn
0.93151522 0.99789768 0.25014865 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48794446 0.33490974 0.43871974 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.3644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001622 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92226.1223 -92226.1275 -92226.1524 0.1825 -3.8882
Dipole moment in unit cell = -0.0000 -0.0000 -9.3075 D
Electric field for dipole correction = 0.000000 0.000000 0.004486 Ry/Bohr/e
siesta: 2 -92232.0986 -92225.2102 -92225.2446 0.6148 -3.9236
Dipole moment in unit cell = 0.0000 0.0000 2.8265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001362 Ry/Bohr/e
siesta: 3 -92226.0680 -92226.1243 -92226.1793 0.1640 -3.7677
Dipole moment in unit cell = 0.0000 0.0000 1.9337 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000932 Ry/Bohr/e
siesta: 4 -92226.0332 -92226.1101 -92226.1422 0.1307 -3.5792
Dipole moment in unit cell = 0.0000 0.0000 1.9880 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000958 Ry/Bohr/e
siesta: 5 -92226.0329 -92226.1106 -92226.1357 0.1315 -3.5897
Dipole moment in unit cell = 0.0000 0.0000 1.9157 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e
siesta: 6 -92226.0323 -92226.0503 -92226.0759 0.0358 -3.5558
Dipole moment in unit cell = 0.0000 0.0000 1.7677 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e
siesta: 7 -92226.0345 -92226.0414 -92226.0670 0.0223 -3.5251
Dipole moment in unit cell = 0.0000 0.0000 1.9291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000930 Ry/Bohr/e
siesta: 8 -92226.0302 -92226.0384 -92226.0625 0.0204 -3.5541
Dipole moment in unit cell = 0.0000 0.0000 1.9372 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000934 Ry/Bohr/e
siesta: 9 -92226.0288 -92226.0322 -92226.0570 0.0076 -3.5539
Dipole moment in unit cell = 0.0000 0.0000 1.9475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000939 Ry/Bohr/e
siesta: 10 -92226.0281 -92226.0314 -92226.0549 0.0073 -3.5599
Dipole moment in unit cell = 0.0000 0.0000 1.8691 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000901 Ry/Bohr/e
siesta: 11 -92226.0285 -92226.0292 -92226.0531 0.0041 -3.5504
Dipole moment in unit cell = 0.0000 0.0000 1.8632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000898 Ry/Bohr/e
siesta: 12 -92226.0285 -92226.0285 -92226.0521 0.0024 -3.5483
Dipole moment in unit cell = 0.0000 0.0000 1.8825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e
siesta: 13 -92226.0282 -92226.0279 -92226.0515 0.0010 -3.5494
Dipole moment in unit cell = 0.0000 0.0000 1.8803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e
siesta: 14 -92226.0283 -92226.0280 -92226.0518 0.0008 -3.5494
Dipole moment in unit cell = 0.0000 0.0000 1.8795 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e
siesta: 15 -92226.0283 -92226.0280 -92226.0517 0.0004 -3.5490
Dipole moment in unit cell = 0.0000 0.0000 1.8804 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000906 Ry/Bohr/e
siesta: E_KS(eV) = -92226.0281
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.947944 -9.147407 1.280959
----------------------------------------
Max 2.735882
Res 0.492180 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.735882 constrained
Stress-tensor-Voigt (kbar): -27.11 -41.03 -37.53 -0.22 -0.31 -0.33
(Free)E + p*V (eV/cell) -92159.2159
Target enthalpy (eV/cell) -92226.0518
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.219 0.483 0.192 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.173 0.230
2 11.245 0.498 0.194 1.981 1.975 1.975 1.983 1.972 0.008
0.005 0.002 0.003 0.009 0.229 0.182 0.230
3 11.221 0.486 0.193 1.981 1.977 1.975 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.171 0.230
4 11.243 0.085 0.510 1.970 1.951 1.931 1.965 1.964 0.014
0.007 0.007 0.007 0.014 0.252 0.304 0.260
5 11.219 0.484 0.192 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.173 0.230
6 11.244 0.500 0.193 1.981 1.976 1.975 1.984 1.972 0.008
0.004 0.002 0.003 0.008 0.228 0.181 0.230
13 11.195 0.341 0.236 1.979 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.247 0.216
15 11.189 0.341 0.233 1.980 1.975 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.243 0.244 0.220
17 11.192 0.342 0.233 1.980 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.245 0.218
19 11.192 0.340 0.236 1.980 1.975 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.246 0.222
21 11.195 0.341 0.236 1.979 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.247 0.216
23 11.192 0.341 0.236 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.246 0.223
25 11.165 0.296 0.268 1.980 1.973 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.239 0.224 0.232
26 11.156 0.304 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
27 11.158 0.305 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.157 0.305 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
29 11.164 0.296 0.268 1.980 1.973 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.239 0.224 0.232
30 11.157 0.305 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.158 0.301 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.227
45 11.158 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.226
47 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
49 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
50 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.226
54 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.205 0.472 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.863 -0.038 1.715 1.876 1.651 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
8 6.783 1.864 -0.038 1.714 1.879 1.647 -0.085 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
9 6.735 1.876 -0.041 1.729 1.792 1.629 -0.086 -0.112 -0.079
0.007 0.005 0.005 0.005 0.006
10 6.779 1.867 -0.039 1.719 1.863 1.647 -0.085 -0.138 -0.083
0.007 0.005 0.005 0.005 0.006
11 6.783 1.863 -0.038 1.715 1.877 1.651 -0.085 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
12 6.783 1.864 -0.038 1.714 1.879 1.647 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.831 1.866 -0.051 1.738 1.741 1.818 -0.098 -0.106 -0.116
0.009 0.007 0.006 0.009 0.007
16 6.829 1.870 -0.051 1.757 1.723 1.810 -0.105 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.826 1.869 -0.050 1.752 1.721 1.812 -0.104 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.828 1.870 -0.051 1.759 1.723 1.809 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.827 1.866 -0.051 1.738 1.737 1.817 -0.098 -0.105 -0.116
0.009 0.007 0.006 0.009 0.007
24 6.828 1.870 -0.051 1.758 1.724 1.809 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.770 1.781 1.772 -0.107 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.844 1.857 -0.047 1.770 1.782 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.844 1.857 -0.047 1.774 1.780 1.770 -0.108 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.843 1.858 -0.047 1.772 1.780 1.770 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.843 1.857 -0.047 1.774 1.780 1.770 -0.108 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.767 1.772 1.784 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.845 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.767 1.772 1.784 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.843 1.854 -0.045 1.767 1.770 1.784 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
48 6.845 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
60 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.783 1.763 0.010 0.170 0.424 0.183 0.011 0.093 0.004
0.010 0.032 0.020 0.040 0.023
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 866 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.99345542 0.66449534 0.37478811 1 1 Zn
0.49328386 0.66465155 0.37492364 1 2 Zn
0.99352574 0.33103915 0.37476626 1 3 Zn
0.49207594 0.33021217 0.36271286 1 4 Zn
0.99345816 0.99758949 0.37479044 1 5 Zn
0.49327121 0.99748886 0.37491308 1 6 Zn
0.68059823 0.66419142 0.37526546 2 7 O
0.18053015 0.66439424 0.37524843 2 8 O
0.68031680 0.33121233 0.37560450 2 9 O
0.18063536 0.33118236 0.37533082 2 10 O
0.68061312 0.99813653 0.37526484 2 11 O
0.18051733 0.99793701 0.37524875 2 12 O
0.23978014 0.16420252 0.34433670 1 13 Zn
0.43181517 0.16494015 0.34412402 2 14 O
0.73995687 0.83105847 0.34432286 1 15 Zn
0.93145439 0.83116478 0.34437955 2 16 O
0.23989755 0.83105457 0.34434757 1 17 Zn
0.43154751 0.83115520 0.34435346 2 18 O
0.74023570 0.49858003 0.34419099 1 19 Zn
0.93130120 0.49763850 0.34440212 2 20 O
0.23972251 0.49788087 0.34433206 1 21 Zn
0.43183274 0.49735885 0.34416757 2 22 O
0.74021543 0.16349633 0.34419276 1 23 Zn
0.93129818 0.16471566 0.34440255 2 24 O
0.49153644 0.16430346 0.28106462 1 25 Zn
0.99163387 0.83104110 0.28113858 1 26 Zn
0.49158505 0.83104987 0.28114516 1 27 Zn
0.99163630 0.49773762 0.28110500 1 28 Zn
0.49155826 0.49776163 0.28104783 1 29 Zn
0.99164059 0.16434051 0.28110534 1 30 Zn
0.18152406 0.16455454 0.28114129 2 31 O
0.68152342 0.83116684 0.28112992 2 32 O
0.18150997 0.83116664 0.28111206 2 33 O
0.68150628 0.49767539 0.28121697 2 34 O
0.18153767 0.49779005 0.28114460 2 35 O
0.68152137 0.16466994 0.28121532 2 36 O
0.24107538 0.99766545 0.25007655 1 37 Zn
0.43161436 0.99789221 0.25018642 2 38 O
0.74113242 0.66447483 0.25005775 1 39 Zn
0.93156079 0.66446276 0.25018965 2 40 O
0.24106804 0.66442817 0.25007439 1 41 Zn
0.43161439 0.66443526 0.25019407 2 42 O
0.74115149 0.33103876 0.25002564 1 43 Zn
0.93154914 0.33117490 0.25019758 2 44 O
0.24105424 0.33103663 0.25006334 1 45 Zn
0.43163853 0.33118562 0.25020568 2 46 O
0.74113151 0.99761651 0.25005982 1 47 Zn
0.93155970 0.99787926 0.25018890 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48804374 0.33512688 0.44198724 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.3223 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001601 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92226.4323 -92226.4999 -92226.5236 0.0960 -3.7869
Dipole moment in unit cell = -0.0000 -0.0000 -8.0121 D
Electric field for dipole correction = 0.000000 0.000000 0.003862 Ry/Bohr/e
siesta: 2 -92230.9891 -92225.7520 -92225.7876 0.2931 -3.9273
Dipole moment in unit cell = 0.0000 0.0000 2.6668 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001285 Ry/Bohr/e
siesta: 3 -92226.3854 -92226.4945 -92226.5348 0.0827 -3.6531
Dipole moment in unit cell = 0.0000 0.0000 2.0066 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e
siesta: 4 -92226.3717 -92226.4830 -92226.5133 0.0689 -3.5271
Dipole moment in unit cell = 0.0000 0.0000 2.0890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001007 Ry/Bohr/e
siesta: 5 -92226.3707 -92226.4829 -92226.5069 0.0695 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 2.0779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001001 Ry/Bohr/e
siesta: 6 -92226.3703 -92226.3905 -92226.4154 0.0312 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 2.1081 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001016 Ry/Bohr/e
siesta: 7 -92226.3698 -92226.3898 -92226.4160 0.0327 -3.5074
Dipole moment in unit cell = 0.0000 0.0000 2.0087 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000968 Ry/Bohr/e
siesta: 8 -92226.3667 -92226.3686 -92226.3951 0.0163 -3.5062
Dipole moment in unit cell = 0.0000 0.0000 2.0066 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e
siesta: 9 -92226.3666 -92226.3685 -92226.3913 0.0152 -3.5052
Dipole moment in unit cell = 0.0000 0.0000 2.0277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000977 Ry/Bohr/e
siesta: 10 -92226.3647 -92226.3645 -92226.3874 0.0032 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 2.0139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000971 Ry/Bohr/e
siesta: 11 -92226.3651 -92226.3638 -92226.3875 0.0047 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 2.0107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000969 Ry/Bohr/e
siesta: 12 -92226.3648 -92226.3640 -92226.3874 0.0015 -3.5086
Dipole moment in unit cell = 0.0000 0.0000 2.0070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000967 Ry/Bohr/e
siesta: 13 -92226.3649 -92226.3641 -92226.3877 0.0017 -3.5080
Dipole moment in unit cell = 0.0000 0.0000 2.0217 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e
siesta: 14 -92226.3647 -92226.3642 -92226.3877 0.0007 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 2.0206 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e
siesta: 15 -92226.3647 -92226.3642 -92226.3879 0.0007 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 2.0163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000972 Ry/Bohr/e
siesta: 16 -92226.3647 -92226.3645 -92226.3881 0.0003 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 2.0172 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000972 Ry/Bohr/e
siesta: E_KS(eV) = -92226.3645
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.695257 -9.142179 1.253092
----------------------------------------
Max 2.051518
Res 0.474382 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.051518 constrained
Stress-tensor-Voigt (kbar): -27.72 -42.34 -35.19 -0.28 -0.29 -0.41
(Free)E + p*V (eV/cell) -92159.8183
Target enthalpy (eV/cell) -92226.3881
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.218 0.481 0.193 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.173 0.230
2 11.248 0.502 0.193 1.980 1.976 1.975 1.983 1.971 0.008
0.004 0.002 0.003 0.008 0.228 0.184 0.230
3 11.219 0.482 0.195 1.981 1.977 1.975 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.172 0.230
4 11.196 0.090 0.488 1.970 1.962 1.932 1.970 1.963 0.012
0.007 0.006 0.006 0.013 0.245 0.276 0.256
5 11.218 0.481 0.193 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.173 0.230
6 11.247 0.503 0.192 1.981 1.976 1.975 1.984 1.972 0.008
0.004 0.002 0.003 0.008 0.228 0.183 0.229
13 11.197 0.343 0.235 1.979 1.975 1.977 1.979 1.974 0.004
0.005 0.006 0.004 0.005 0.247 0.247 0.216
15 11.190 0.343 0.232 1.981 1.975 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.243 0.244 0.220
17 11.192 0.343 0.232 1.980 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.245 0.245 0.218
19 11.195 0.343 0.235 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.245 0.223
21 11.197 0.343 0.235 1.979 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.247 0.216
23 11.195 0.343 0.235 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.240 0.245 0.224
25 11.167 0.291 0.272 1.980 1.973 1.975 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.241 0.224 0.233
26 11.157 0.306 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
27 11.159 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
29 11.167 0.292 0.272 1.980 1.973 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.241 0.224 0.233
30 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.159 0.302 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.228
45 11.159 0.303 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.233 0.225
47 11.156 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
49 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
50 11.158 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.158 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
54 11.158 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.299 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.473 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.785 1.863 -0.038 1.715 1.876 1.653 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.005 0.006
8 6.786 1.864 -0.039 1.714 1.879 1.650 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
9 6.735 1.878 -0.042 1.728 1.786 1.635 -0.085 -0.113 -0.080
0.007 0.005 0.005 0.005 0.006
10 6.783 1.866 -0.039 1.719 1.865 1.651 -0.085 -0.140 -0.084
0.007 0.005 0.005 0.005 0.006
11 6.785 1.863 -0.038 1.714 1.877 1.654 -0.085 -0.142 -0.085
0.007 0.005 0.005 0.005 0.006
12 6.786 1.864 -0.039 1.714 1.879 1.650 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
14 6.838 1.867 -0.053 1.732 1.749 1.820 -0.094 -0.108 -0.117
0.010 0.008 0.006 0.009 0.007
16 6.828 1.870 -0.051 1.756 1.723 1.810 -0.104 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.825 1.869 -0.050 1.750 1.722 1.812 -0.103 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.827 1.870 -0.051 1.757 1.724 1.808 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.834 1.866 -0.052 1.732 1.746 1.819 -0.095 -0.107 -0.117
0.010 0.008 0.006 0.009 0.007
24 6.827 1.870 -0.051 1.757 1.724 1.808 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.843 1.857 -0.047 1.770 1.781 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.843 1.857 -0.047 1.770 1.782 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.843 1.857 -0.047 1.774 1.780 1.769 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.843 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
36 6.843 1.857 -0.047 1.774 1.780 1.769 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.842 1.854 -0.045 1.767 1.770 1.785 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.783 1.826 0.007 0.186 0.410 0.170 0.007 0.067 -0.002
0.008 0.025 0.024 0.036 0.019
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.99409161 0.66446326 0.37471625 1 1 Zn
0.49387372 0.66466166 0.37488838 1 2 Zn
0.99418093 0.33097388 0.37468850 1 3 Zn
0.49233954 0.32992355 0.35937953 1 4 Zn
0.99409509 0.99749281 0.37471921 1 5 Zn
0.49385764 0.99736499 0.37487498 1 6 Zn
0.68038033 0.66407725 0.37532456 2 7 O
0.18029386 0.66433485 0.37530293 2 8 O
0.68002288 0.33119384 0.37575516 2 9 O
0.18042748 0.33115577 0.37540757 2 10 O
0.68039924 0.99818760 0.37532377 2 11 O
0.18027757 0.99793418 0.37530333 2 12 O
0.23942365 0.16409135 0.34448125 1 13 Zn
0.43192866 0.16502821 0.34421112 2 14 O
0.73964811 0.83099842 0.34446367 1 15 Zn
0.93147044 0.83113345 0.34453567 2 16 O
0.23957277 0.83099347 0.34449505 1 17 Zn
0.43158870 0.83112128 0.34450253 2 18 O
0.74000225 0.49875089 0.34429618 1 19 Zn
0.93127586 0.49755506 0.34456433 2 20 O
0.23935045 0.49786288 0.34447535 1 21 Zn
0.43195097 0.49719987 0.34426644 2 22 O
0.73997651 0.16319442 0.34429843 1 23 Zn
0.93127203 0.16474309 0.34456489 2 24 O
0.49165432 0.16421955 0.28100307 1 25 Zn
0.99177806 0.83097636 0.28109701 1 26 Zn
0.49171606 0.83098750 0.28110537 1 27 Zn
0.99178116 0.49768094 0.28105436 1 28 Zn
0.49168204 0.49771144 0.28098175 1 29 Zn
0.99178659 0.16426661 0.28105479 1 30 Zn
0.18155622 0.16453845 0.28110247 2 31 O
0.68155540 0.83113606 0.28108803 2 32 O
0.18153833 0.83113581 0.28106535 2 33 O
0.68153364 0.49760190 0.28119860 2 34 O
0.18157351 0.49774753 0.28110668 2 35 O
0.68155280 0.16468501 0.28119650 2 36 O
0.24106874 0.99758929 0.25008646 1 37 Zn
0.43167360 0.99787729 0.25022600 2 38 O
0.74114118 0.66443721 0.25006259 1 39 Zn
0.93160558 0.66442188 0.25023011 2 40 O
0.24105941 0.66437794 0.25008372 1 41 Zn
0.43167365 0.66438696 0.25023572 2 42 O
0.74116540 0.33097339 0.25002180 1 43 Zn
0.93159077 0.33114630 0.25024017 2 44 O
0.24104188 0.33097068 0.25006968 1 45 Zn
0.43170430 0.33115991 0.25025046 2 46 O
0.74114002 0.99752713 0.25006520 1 47 Zn
0.93160419 0.99786084 0.25022916 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48814303 0.33534401 0.44525473 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.3266 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001603 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92226.4584 -92226.5466 -92226.5702 0.1381 -3.7077
Dipole moment in unit cell = -0.0000 -0.0000 -7.3126 D
Electric field for dipole correction = 0.000000 0.000000 0.003524 Ry/Bohr/e
siesta: 2 -92230.4654 -92225.8843 -92225.9185 0.2794 -3.9188
Dipole moment in unit cell = 0.0000 0.0000 2.5796 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001243 Ry/Bohr/e
siesta: 3 -92226.4150 -92226.5391 -92226.5591 0.0844 -3.5629
Dipole moment in unit cell = 0.0000 0.0000 1.8824 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e
siesta: 4 -92226.4165 -92226.5248 -92226.5534 0.0755 -3.4430
Dipole moment in unit cell = 0.0000 0.0000 1.9549 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000942 Ry/Bohr/e
siesta: 5 -92226.4137 -92226.5258 -92226.5465 0.0759 -3.4539
Dipole moment in unit cell = 0.0000 0.0000 2.2452 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001082 Ry/Bohr/e
siesta: 6 -92226.4032 -92226.4554 -92226.4771 0.0555 -3.4721
Dipole moment in unit cell = 0.0000 0.0000 2.1890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001055 Ry/Bohr/e
siesta: 7 -92226.4083 -92226.4328 -92226.4600 0.0530 -3.4553
Dipole moment in unit cell = 0.0000 0.0000 2.3185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001117 Ry/Bohr/e
siesta: 8 -92226.4007 -92226.4154 -92226.4424 0.0293 -3.4833
Dipole moment in unit cell = 0.0000 0.0000 2.2494 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001084 Ry/Bohr/e
siesta: 9 -92226.4021 -92226.3965 -92226.4231 0.0120 -3.4768
Dipole moment in unit cell = 0.0000 0.0000 2.1693 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e
siesta: 10 -92226.4021 -92226.3951 -92226.4193 0.0152 -3.4678
Dipole moment in unit cell = 0.0000 0.0000 2.1628 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001042 Ry/Bohr/e
siesta: 11 -92226.4011 -92226.3951 -92226.4188 0.0064 -3.4705
Dipole moment in unit cell = 0.0000 0.0000 2.1502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001036 Ry/Bohr/e
siesta: 12 -92226.4013 -92226.3967 -92226.4211 0.0061 -3.4671
Dipole moment in unit cell = 0.0000 0.0000 2.1747 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001048 Ry/Bohr/e
siesta: 13 -92226.4010 -92226.3976 -92226.4217 0.0018 -3.4699
Dipole moment in unit cell = 0.0000 0.0000 2.1664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001044 Ry/Bohr/e
siesta: 14 -92226.4010 -92226.3986 -92226.4230 0.0015 -3.4685
Dipole moment in unit cell = 0.0000 0.0000 2.1705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e
siesta: 15 -92226.4009 -92226.3993 -92226.4236 0.0008 -3.4688
Dipole moment in unit cell = 0.0000 0.0000 2.1694 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e
siesta: 16 -92226.4009 -92226.3999 -92226.4244 0.0004 -3.4687
Dipole moment in unit cell = 0.0000 0.0000 2.1681 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001045 Ry/Bohr/e
siesta: E_KS(eV) = -92226.4002
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.179477 -9.119128 1.151672
----------------------------------------
Max 2.693691
Res 0.501790 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.693691 constrained
Stress-tensor-Voigt (kbar): -28.38 -43.64 -33.59 -0.35 -0.28 -0.38
(Free)E + p*V (eV/cell) -92159.6236
Target enthalpy (eV/cell) -92226.4246
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.217 0.478 0.195 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.174 0.230
2 11.251 0.505 0.192 1.980 1.976 1.974 1.983 1.971 0.008
0.004 0.002 0.003 0.008 0.227 0.186 0.229
3 11.217 0.479 0.196 1.981 1.977 1.974 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.229 0.173 0.230
4 11.185 0.117 0.467 1.969 1.969 1.936 1.974 1.961 0.011
0.007 0.004 0.005 0.012 0.238 0.261 0.254
5 11.217 0.478 0.195 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.174 0.230
6 11.249 0.504 0.192 1.980 1.977 1.974 1.984 1.971 0.008
0.004 0.002 0.003 0.008 0.227 0.185 0.229
13 11.198 0.345 0.235 1.979 1.975 1.977 1.980 1.974 0.004
0.006 0.006 0.004 0.005 0.247 0.248 0.215
15 11.191 0.345 0.231 1.981 1.974 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.242 0.244 0.220
17 11.192 0.343 0.231 1.981 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.245 0.244 0.219
19 11.197 0.345 0.234 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.241 0.245 0.224
21 11.198 0.345 0.234 1.979 1.975 1.977 1.980 1.974 0.004
0.006 0.006 0.004 0.005 0.247 0.248 0.215
23 11.198 0.345 0.235 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.241 0.245 0.224
25 11.169 0.285 0.277 1.979 1.973 1.976 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.244 0.224 0.234
26 11.158 0.307 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
27 11.160 0.309 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
29 11.170 0.286 0.276 1.979 1.973 1.976 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.243 0.224 0.234
30 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.160 0.303 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.228
45 11.160 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.233 0.225
47 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.231 0.227
49 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.226
50 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.226
52 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.158 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
54 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.227
61 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.474 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.787 1.864 -0.039 1.715 1.876 1.656 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.006 0.006
8 6.788 1.864 -0.039 1.714 1.880 1.653 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
9 6.734 1.881 -0.042 1.726 1.779 1.641 -0.084 -0.113 -0.081
0.007 0.005 0.005 0.005 0.005
10 6.786 1.865 -0.039 1.720 1.867 1.655 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
11 6.787 1.864 -0.039 1.714 1.876 1.656 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.006 0.006
12 6.788 1.864 -0.039 1.714 1.880 1.653 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
14 6.843 1.867 -0.054 1.725 1.758 1.822 -0.090 -0.109 -0.118
0.010 0.008 0.006 0.009 0.008
16 6.827 1.870 -0.051 1.755 1.723 1.809 -0.104 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.824 1.869 -0.050 1.749 1.723 1.811 -0.103 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.826 1.870 -0.050 1.756 1.724 1.807 -0.104 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.839 1.867 -0.053 1.726 1.754 1.821 -0.091 -0.109 -0.118
0.010 0.008 0.006 0.009 0.007
24 6.826 1.870 -0.050 1.756 1.724 1.807 -0.104 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.842 1.858 -0.047 1.771 1.780 1.769 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.843 1.857 -0.047 1.769 1.782 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.843 1.858 -0.047 1.770 1.782 1.770 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
34 6.842 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.842 1.858 -0.047 1.771 1.780 1.769 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
36 6.842 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.842 1.855 -0.045 1.767 1.769 1.785 -0.105 -0.110 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.757 1.865 0.005 0.219 0.369 0.156 0.005 0.044 -0.006
0.006 0.019 0.025 0.033 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.99391450 0.66447219 0.37473626 1 1 Zn
0.49370951 0.66465884 0.37489819 1 2 Zn
0.99399853 0.33099205 0.37471015 1 3 Zn
0.49226616 0.33000390 0.36030748 1 4 Zn
0.99391778 0.99751972 0.37473904 1 5 Zn
0.49369439 0.99739948 0.37488558 1 6 Zn
0.68044099 0.66410904 0.37530810 2 7 O
0.18035964 0.66435138 0.37528776 2 8 O
0.68010470 0.33119899 0.37571322 2 9 O
0.18048535 0.33116317 0.37538620 2 10 O
0.68045878 0.99817339 0.37530736 2 11 O
0.18034431 0.99793497 0.37528814 2 12 O
0.23952289 0.16412230 0.34444101 1 13 Zn
0.43189707 0.16500370 0.34418687 2 14 O
0.73973406 0.83101514 0.34442447 1 15 Zn
0.93146597 0.83114217 0.34449221 2 16 O
0.23966319 0.83101048 0.34445400 1 17 Zn
0.43157723 0.83113072 0.34446103 2 18 O
0.74006724 0.49870332 0.34426690 1 19 Zn
0.93128292 0.49757829 0.34451918 2 20 O
0.23945403 0.49786789 0.34443546 1 21 Zn
0.43191805 0.49724413 0.34423891 2 22 O
0.74004302 0.16327847 0.34426901 1 23 Zn
0.93127931 0.16473545 0.34451970 2 24 O
0.49162150 0.16424291 0.28102021 1 25 Zn
0.99173792 0.83099439 0.28110858 1 26 Zn
0.49167959 0.83100486 0.28111645 1 27 Zn
0.99174083 0.49769672 0.28106846 1 28 Zn
0.49164758 0.49772541 0.28100014 1 29 Zn
0.99174595 0.16428718 0.28106886 1 30 Zn
0.18154726 0.16454293 0.28111328 2 31 O
0.68154650 0.83114463 0.28109969 2 32 O
0.18153043 0.83114439 0.28107835 2 33 O
0.68152602 0.49762236 0.28120372 2 34 O
0.18156353 0.49775937 0.28111724 2 35 O
0.68154405 0.16468081 0.28120174 2 36 O
0.24107059 0.99761049 0.25008370 1 37 Zn
0.43165711 0.99788144 0.25021498 2 38 O
0.74113874 0.66444768 0.25006124 1 39 Zn
0.93159311 0.66443326 0.25021885 2 40 O
0.24106181 0.66439192 0.25008112 1 41 Zn
0.43165715 0.66440040 0.25022412 2 42 O
0.74116152 0.33099158 0.25002287 1 43 Zn
0.93157918 0.33115426 0.25022832 2 44 O
0.24104532 0.33098904 0.25006792 1 45 Zn
0.43168599 0.33116707 0.25023799 2 46 O
0.74113765 0.99755201 0.25006370 1 47 Zn
0.93159180 0.99786597 0.25021795 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.48811539 0.33528357 0.44434511 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.8762 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000904 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92226.4175 -92226.3593 -92226.3837 0.0369 -3.4355
Dipole moment in unit cell = 0.0000 0.0000 5.0783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002448 Ry/Bohr/e
siesta: 2 -92226.6916 -92226.3446 -92226.3656 0.4964 -4.0062
Dipole moment in unit cell = 0.0000 0.0000 2.0606 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000993 Ry/Bohr/e
siesta: 3 -92226.4109 -92226.3615 -92226.4296 0.0247 -3.4642
Dipole moment in unit cell = 0.0000 0.0000 2.1532 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001038 Ry/Bohr/e
siesta: 4 -92226.4089 -92226.3630 -92226.3863 0.0233 -3.4795
Dipole moment in unit cell = 0.0000 0.0000 2.2564 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001087 Ry/Bohr/e
siesta: 5 -92226.4076 -92226.3711 -92226.3954 0.0175 -3.4991
Dipole moment in unit cell = 0.0000 0.0000 2.1938 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001057 Ry/Bohr/e
siesta: 6 -92226.4089 -92226.3914 -92226.4168 0.0059 -3.4953
Dipole moment in unit cell = 0.0000 0.0000 2.0616 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000994 Ry/Bohr/e
siesta: 7 -92226.4105 -92226.3969 -92226.4212 0.0123 -3.4732
Dipole moment in unit cell = 0.0000 0.0000 2.1235 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001023 Ry/Bohr/e
siesta: 8 -92226.4085 -92226.4037 -92226.4268 0.0054 -3.4802
Dipole moment in unit cell = 0.0000 0.0000 2.1210 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001022 Ry/Bohr/e
siesta: 9 -92226.4085 -92226.4043 -92226.4287 0.0051 -3.4796
Dipole moment in unit cell = 0.0000 0.0000 2.1322 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001028 Ry/Bohr/e
siesta: 10 -92226.4084 -92226.4070 -92226.4314 0.0018 -3.4801
Dipole moment in unit cell = 0.0000 0.0000 2.1328 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001028 Ry/Bohr/e
siesta: 11 -92226.4085 -92226.4074 -92226.4316 0.0012 -3.4806
Dipole moment in unit cell = 0.0000 0.0000 2.1241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001024 Ry/Bohr/e
siesta: 12 -92226.4085 -92226.4080 -92226.4322 0.0005 -3.4796
Dipole moment in unit cell = 0.0000 0.0000 2.1266 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001025 Ry/Bohr/e
siesta: E_KS(eV) = -92226.4083
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.326146 -9.148728 0.982899
----------------------------------------
Max 2.512755
Res 0.491045 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.512755 constrained
Stress-tensor-Voigt (kbar): -28.18 -43.28 -33.92 -0.32 -0.28 -0.40
(Free)E + p*V (eV/cell) -92159.7818
Target enthalpy (eV/cell) -92226.4325
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.217 0.479 0.194 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.174 0.230
2 11.251 0.505 0.192 1.980 1.976 1.974 1.983 1.971 0.008
0.004 0.002 0.003 0.008 0.228 0.186 0.229
3 11.218 0.480 0.196 1.981 1.977 1.974 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.229 0.173 0.230
4 11.186 0.108 0.472 1.969 1.967 1.935 1.973 1.962 0.012
0.007 0.004 0.005 0.012 0.240 0.265 0.254
5 11.217 0.479 0.194 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.228 0.174 0.230
6 11.248 0.504 0.192 1.980 1.976 1.975 1.984 1.971 0.008
0.004 0.002 0.003 0.008 0.227 0.184 0.229
13 11.197 0.344 0.235 1.979 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.247 0.248 0.215
15 11.191 0.344 0.231 1.981 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.242 0.244 0.220
17 11.192 0.343 0.232 1.981 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.245 0.244 0.218
19 11.197 0.344 0.234 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.241 0.245 0.224
21 11.198 0.344 0.235 1.979 1.975 1.977 1.980 1.974 0.004
0.006 0.006 0.004 0.005 0.247 0.248 0.215
23 11.197 0.345 0.235 1.980 1.974 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.241 0.245 0.224
25 11.169 0.287 0.276 1.979 1.973 1.976 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.243 0.224 0.234
26 11.158 0.307 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
27 11.160 0.309 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.230
28 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
29 11.169 0.288 0.275 1.979 1.973 1.976 1.979 1.974 0.005
0.004 0.005 0.005 0.006 0.243 0.224 0.234
30 11.159 0.308 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
37 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
39 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
43 11.159 0.302 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.228
45 11.160 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.233 0.225
47 11.156 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.231 0.227
49 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
50 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
52 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.158 0.300 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
54 11.159 0.301 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.227
61 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.299 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.474 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.786 1.864 -0.038 1.715 1.876 1.655 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.006 0.006
8 6.788 1.864 -0.039 1.714 1.880 1.652 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
9 6.734 1.880 -0.042 1.727 1.781 1.639 -0.084 -0.113 -0.081
0.007 0.005 0.005 0.005 0.005
10 6.785 1.865 -0.039 1.720 1.867 1.654 -0.085 -0.140 -0.084
0.007 0.005 0.005 0.005 0.006
11 6.786 1.864 -0.038 1.714 1.876 1.655 -0.086 -0.142 -0.085
0.007 0.005 0.005 0.005 0.006
12 6.788 1.864 -0.039 1.714 1.880 1.652 -0.085 -0.141 -0.084
0.007 0.005 0.005 0.005 0.006
14 6.842 1.867 -0.053 1.727 1.756 1.822 -0.091 -0.109 -0.118
0.010 0.008 0.006 0.009 0.007
16 6.827 1.870 -0.051 1.755 1.723 1.810 -0.104 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.824 1.869 -0.050 1.749 1.723 1.811 -0.103 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.827 1.870 -0.050 1.757 1.724 1.807 -0.104 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
22 6.837 1.867 -0.053 1.728 1.752 1.820 -0.092 -0.108 -0.117
0.010 0.008 0.006 0.009 0.007
24 6.826 1.870 -0.050 1.757 1.724 1.807 -0.104 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
31 6.842 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.843 1.857 -0.047 1.769 1.782 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.843 1.857 -0.047 1.770 1.782 1.770 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
34 6.843 1.857 -0.047 1.774 1.781 1.768 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.842 1.858 -0.047 1.771 1.780 1.770 -0.106 -0.111 -0.108
0.008 0.007 0.007 0.008 0.006
36 6.843 1.857 -0.047 1.774 1.780 1.768 -0.108 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.768 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.766 1.772 1.784 -0.106 -0.109 -0.111
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.842 1.855 -0.045 1.767 1.769 1.785 -0.105 -0.110 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.768 1.772 1.783 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.641 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.765 1.856 0.005 0.209 0.382 0.160 0.006 0.050 -0.005
0.007 0.021 0.025 0.034 0.017
mulliken: Qtot = 867.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0484
* Maximum dynamic memory allocated = 872 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.99778563 0.66395088 0.37403470 1 1 Zn
0.49772389 0.66441901 0.37459337 1 2 Zn
0.99780678 0.33049106 0.37399336 1 3 Zn
0.50166788 0.33088634 0.36047169 1 4 Zn
0.99779451 0.99700151 0.37404341 1 5 Zn
0.49775108 0.99651295 0.37457790 1 6 Zn
0.67936290 0.66364779 0.37592445 2 7 O
0.17965259 0.66388133 0.37585473 2 8 O
0.67733293 0.33093041 0.37677303 2 9 O
0.18016889 0.33080233 0.37609299 2 10 O
0.67934374 0.99798722 0.37592310 2 11 O
0.17966069 0.99773952 0.37585282 2 12 O
0.23620923 0.16318082 0.34563279 1 13 Zn
0.42822074 0.15474097 0.34383677 2 14 O
0.73734328 0.83041755 0.34559889 1 15 Zn
0.93113906 0.83089489 0.34550901 2 16 O
0.23714672 0.83040576 0.34561992 1 17 Zn
0.43130548 0.83091572 0.34544245 2 18 O
0.73849656 0.49884210 0.34543903 1 19 Zn
0.93106309 0.49728022 0.34554237 2 20 O
0.23623608 0.49764329 0.34561514 1 21 Zn
0.42878222 0.50548677 0.34404313 2 22 O
0.73845892 0.16223549 0.34544447 1 23 Zn
0.93105917 0.16452251 0.34554868 2 24 O
0.49262977 0.16242559 0.28021104 1 25 Zn
0.99269925 0.83045919 0.28097704 1 26 Zn
0.49261660 0.83046274 0.28097642 1 27 Zn
0.99267579 0.49719218 0.28092070 1 28 Zn
0.49263538 0.49847133 0.28023700 1 29 Zn
0.99267349 0.16375175 0.28092212 1 30 Zn
0.18222416 0.16432726 0.28105436 2 31 O
0.68201802 0.83083859 0.28101921 2 32 O
0.18204999 0.83083935 0.28098329 2 33 O
0.68173732 0.49699699 0.28118721 2 34 O
0.18221577 0.49734549 0.28105018 2 35 O
0.68173755 0.16468148 0.28119333 2 36 O
0.24116212 0.99698925 0.25014444 1 37 Zn
0.43205256 0.99770269 0.25049499 2 38 O
0.74138158 0.66404790 0.25008456 1 39 Zn
0.93186145 0.66408855 0.25049642 2 40 O
0.24116116 0.66392997 0.25013910 1 41 Zn
0.43204057 0.66399536 0.25050023 2 42 O
0.74160627 0.33047697 0.24997070 1 43 Zn
0.93185885 0.33083956 0.25050296 2 44 O
0.24088351 0.33046309 0.25008014 1 45 Zn
0.43209844 0.33083509 0.25067240 2 46 O
0.74137963 0.99686788 0.25009071 1 47 Zn
0.93186075 0.99759831 0.25049574 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.49021442 0.33543909 0.44555670 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.5293 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92227.5094 -92227.0443 -92227.0685 0.1219 -3.4165
Dipole moment in unit cell = 0.0000 0.0000 21.0365 D
Electric field for dipole correction = -0.000000 -0.000000 -0.010139 Ry/Bohr/e
siesta: 2 -92282.1321 -92225.1577 -92225.1720 2.5104 -2.1997
Dipole moment in unit cell = 0.0000 0.0000 0.9300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 3 -92227.4433 -92227.0446 -92227.0741 0.1153 -3.4392
Dipole moment in unit cell = 0.0000 0.0000 1.3923 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e
siesta: 4 -92227.3901 -92227.0438 -92227.0617 0.1115 -3.4834
Dipole moment in unit cell = 0.0000 0.0000 2.3603 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001138 Ry/Bohr/e
siesta: 5 -92227.3258 -92227.0352 -92227.0563 0.1548 -3.5881
Dipole moment in unit cell = 0.0000 0.0000 3.3977 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001638 Ry/Bohr/e
siesta: 6 -92227.3163 -92226.9994 -92227.0255 0.0863 -3.6610
Dipole moment in unit cell = 0.0000 0.0000 3.0444 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001467 Ry/Bohr/e
siesta: 7 -92227.2916 -92227.0130 -92227.0500 0.0704 -3.6016
Dipole moment in unit cell = 0.0000 0.0000 1.8707 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000902 Ry/Bohr/e
siesta: 8 -92227.2911 -92227.0319 -92227.0657 0.0572 -3.3649
Dipole moment in unit cell = 0.0000 0.0000 1.8822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e
siesta: 9 -92227.2952 -92227.0325 -92227.0520 0.0652 -3.3611
Dipole moment in unit cell = 0.0000 0.0000 2.2789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001098 Ry/Bohr/e
siesta: 10 -92227.2693 -92227.1047 -92227.1240 0.0152 -3.4610
Dipole moment in unit cell = 0.0000 0.0000 2.2296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001075 Ry/Bohr/e
siesta: 11 -92227.2698 -92227.1078 -92227.1294 0.0142 -3.4502
Dipole moment in unit cell = 0.0000 0.0000 2.1043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001014 Ry/Bohr/e
siesta: 12 -92227.2601 -92227.1636 -92227.1848 0.0248 -3.4563
Dipole moment in unit cell = 0.0000 0.0000 2.0570 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000991 Ry/Bohr/e
siesta: 13 -92227.2606 -92227.1636 -92227.1871 0.0161 -3.4453
Dipole moment in unit cell = 0.0000 0.0000 2.1279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001026 Ry/Bohr/e
siesta: 14 -92227.2597 -92227.2055 -92227.2284 0.0083 -3.4497
Dipole moment in unit cell = 0.0000 0.0000 2.1403 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001032 Ry/Bohr/e
siesta: 15 -92227.2595 -92227.2094 -92227.2321 0.0075 -3.4506
Dipole moment in unit cell = 0.0000 0.0000 2.1193 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001021 Ry/Bohr/e
siesta: 16 -92227.2594 -92227.2335 -92227.2563 0.0032 -3.4460
Dipole moment in unit cell = 0.0000 0.0000 2.1169 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e
siesta: 17 -92227.2594 -92227.2408 -92227.2636 0.0015 -3.4448
Dipole moment in unit cell = 0.0000 0.0000 2.1163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e
siesta: 18 -92227.2594 -92227.2529 -92227.2757 0.0007 -3.4446
Dipole moment in unit cell = 0.0000 0.0000 2.1122 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e
siesta: 19 -92227.2595 -92227.2533 -92227.2761 0.0005 -3.4440
Dipole moment in unit cell = 0.0000 0.0000 2.1156 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e
siesta: E_KS(eV) = -92227.2563
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.548475 -8.628405 -0.979285
----------------------------------------
Max 1.393555
Res 0.370646 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.859067 constrained
Stress-tensor-Voigt (kbar): -32.77 -42.62 -31.01 -0.30 -0.11 -0.32
(Free)E + p*V (eV/cell) -92159.9750
Target enthalpy (eV/cell) -92227.2790
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.207 0.457 0.205 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.178 0.230
2 11.227 0.461 0.212 1.979 1.976 1.972 1.981 1.970 0.008
0.004 0.002 0.004 0.008 0.235 0.187 0.229
3 11.211 0.462 0.205 1.980 1.978 1.972 1.982 1.970 0.007
0.004 0.002 0.003 0.008 0.231 0.177 0.230
4 11.239 0.180 0.430 1.973 1.972 1.944 1.972 1.967 0.011
0.006 0.004 0.005 0.012 0.252 0.264 0.250
5 11.208 0.457 0.205 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.178 0.230
6 11.222 0.457 0.212 1.980 1.976 1.972 1.981 1.970 0.007
0.004 0.002 0.004 0.008 0.235 0.186 0.229
13 11.189 0.338 0.236 1.980 1.974 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.242 0.245 0.219
15 11.190 0.348 0.229 1.981 1.974 1.977 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.240 0.243 0.220
17 11.189 0.345 0.230 1.981 1.974 1.978 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.241 0.242 0.219
19 11.198 0.351 0.232 1.981 1.975 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.236 0.244 0.226
21 11.190 0.339 0.236 1.980 1.974 1.977 1.981 1.973 0.004
0.006 0.006 0.004 0.005 0.242 0.245 0.218
23 11.198 0.351 0.231 1.981 1.975 1.977 1.980 1.972 0.004
0.006 0.006 0.004 0.005 0.236 0.244 0.226
25 11.169 0.286 0.276 1.979 1.973 1.976 1.979 1.973 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.232
26 11.165 0.315 0.251 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.231
27 11.163 0.313 0.252 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.229
28 11.166 0.316 0.251 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.231
29 11.170 0.287 0.276 1.979 1.973 1.976 1.979 1.973 0.005
0.004 0.005 0.004 0.006 0.242 0.227 0.233
30 11.167 0.316 0.250 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.231
37 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.233 0.230 0.225
39 11.157 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.230 0.225
43 11.159 0.305 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
45 11.158 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.225
47 11.157 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.231 0.227
49 11.162 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.230 0.227
50 11.161 0.304 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.162 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.230 0.227
52 11.161 0.304 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.162 0.305 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
54 11.161 0.304 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
65 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.474 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
95 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.802 1.862 -0.040 1.715 1.880 1.670 -0.087 -0.143 -0.084
0.008 0.005 0.005 0.006 0.006
8 6.803 1.863 -0.041 1.716 1.884 1.664 -0.087 -0.143 -0.083
0.008 0.005 0.005 0.006 0.006
9 6.750 1.886 -0.048 1.738 1.780 1.643 -0.090 -0.113 -0.076
0.007 0.005 0.005 0.006 0.006
10 6.796 1.866 -0.041 1.719 1.871 1.662 -0.086 -0.141 -0.082
0.008 0.005 0.005 0.006 0.006
11 6.802 1.861 -0.040 1.714 1.880 1.671 -0.087 -0.143 -0.084
0.008 0.005 0.005 0.006 0.006
12 6.803 1.863 -0.041 1.716 1.884 1.664 -0.087 -0.143 -0.083
0.008 0.005 0.005 0.006 0.006
14 6.815 1.866 -0.048 1.727 1.745 1.800 -0.096 -0.104 -0.112
0.009 0.007 0.006 0.009 0.007
16 6.822 1.869 -0.049 1.747 1.728 1.805 -0.101 -0.101 -0.113
0.009 0.006 0.006 0.008 0.007
18 6.819 1.867 -0.047 1.752 1.720 1.804 -0.101 -0.099 -0.113
0.009 0.006 0.006 0.008 0.007
20 6.822 1.869 -0.049 1.749 1.731 1.801 -0.101 -0.101 -0.112
0.009 0.007 0.006 0.008 0.007
22 6.816 1.866 -0.049 1.726 1.745 1.802 -0.095 -0.105 -0.113
0.009 0.007 0.006 0.009 0.007
24 6.822 1.869 -0.049 1.749 1.731 1.801 -0.101 -0.101 -0.112
0.009 0.007 0.006 0.008 0.007
31 6.841 1.858 -0.047 1.769 1.781 1.768 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.841 1.857 -0.046 1.768 1.780 1.771 -0.105 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
33 6.841 1.858 -0.047 1.769 1.782 1.768 -0.106 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
34 6.838 1.857 -0.046 1.773 1.776 1.766 -0.107 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.841 1.858 -0.047 1.770 1.780 1.768 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
36 6.838 1.857 -0.046 1.773 1.776 1.767 -0.107 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
38 6.848 1.855 -0.046 1.766 1.776 1.785 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
42 6.847 1.856 -0.046 1.766 1.775 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.046 1.768 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
46 6.840 1.855 -0.045 1.763 1.769 1.785 -0.104 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.844 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.765 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.038 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.756 1.861 0.005 0.143 0.443 0.154 0.002 0.052 -0.003
0.006 0.020 0.025 0.032 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 874 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
1.00165676 0.66342956 0.37333313 1 1 Zn
0.50173827 0.66417917 0.37428855 1 2 Zn
1.00161503 0.32999007 0.37327658 1 3 Zn
0.51106960 0.33176878 0.36063590 1 4 Zn
1.00167125 0.99648330 0.37334779 1 5 Zn
0.50180777 0.99562643 0.37427021 1 6 Zn
0.67828482 0.66318655 0.37654080 2 7 O
0.17894554 0.66341129 0.37642170 2 8 O
0.67456115 0.33066183 0.37783285 2 9 O
0.17985242 0.33044148 0.37679978 2 10 O
0.67822870 0.99780106 0.37653884 2 11 O
0.17897706 0.99754407 0.37641751 2 12 O
0.23289556 0.16223935 0.34682458 1 13 Zn
0.42454442 0.14447825 0.34348666 2 14 O
0.73495250 0.82981997 0.34677331 1 15 Zn
0.93081215 0.83064761 0.34652582 2 16 O
0.23463024 0.82980104 0.34678583 1 17 Zn
0.43103372 0.83070071 0.34642387 2 18 O
0.73692588 0.49898088 0.34661116 1 19 Zn
0.93084326 0.49698216 0.34656557 2 20 O
0.23301814 0.49741870 0.34679481 1 21 Zn
0.42564640 0.51372942 0.34384734 2 22 O
0.73687481 0.16119251 0.34661993 1 23 Zn
0.93083902 0.16430957 0.34657766 2 24 O
0.49363803 0.16060828 0.27940186 1 25 Zn
0.99366059 0.82992399 0.28084551 1 26 Zn
0.49355361 0.82992061 0.28083639 1 27 Zn
0.99361074 0.49668763 0.28077295 1 28 Zn
0.49362318 0.49921724 0.27947387 1 29 Zn
0.99360104 0.16321631 0.28077537 1 30 Zn
0.18290106 0.16411160 0.28099544 2 31 O
0.68248955 0.83053254 0.28093874 2 32 O
0.18256954 0.83053430 0.28088823 2 33 O
0.68194862 0.49637162 0.28117070 2 34 O
0.18286801 0.49693161 0.28098311 2 35 O
0.68193105 0.16468214 0.28118491 2 36 O
0.24125364 0.99636801 0.25020517 1 37 Zn
0.43244801 0.99752393 0.25077500 2 38 O
0.74162442 0.66364812 0.25010789 1 39 Zn
0.93212980 0.66374384 0.25077398 2 40 O
0.24126051 0.66346801 0.25019707 1 41 Zn
0.43242399 0.66359031 0.25077635 2 42 O
0.74205101 0.32996236 0.24991853 1 43 Zn
0.93213852 0.33052485 0.25077760 2 44 O
0.24072170 0.32993715 0.25009237 1 45 Zn
0.43251088 0.33050312 0.25110681 2 46 O
0.74162160 0.99618374 0.25011771 1 47 Zn
0.93212970 0.99733066 0.25077354 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.49231346 0.33559461 0.44676829 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1257 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000543 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92227.0448 -92227.1232 -92227.1459 0.0978 -3.4543
Dipole moment in unit cell = 0.0000 0.0000 8.8309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004256 Ry/Bohr/e
siesta: 2 -92230.8660 -92226.4199 -92226.4393 1.3239 -3.6880
Dipole moment in unit cell = 0.0000 0.0000 1.7143 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000826 Ry/Bohr/e
siesta: 3 -92226.9667 -92227.1026 -92227.1839 0.0899 -3.4894
Dipole moment in unit cell = 0.0000 0.0000 2.3030 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001110 Ry/Bohr/e
siesta: 4 -92226.9232 -92227.0678 -92227.0900 0.0915 -3.5266
Dipole moment in unit cell = 0.0000 0.0000 3.0176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001454 Ry/Bohr/e
siesta: 5 -92226.9187 -92226.9790 -92227.0038 0.0689 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 2.6963 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001300 Ry/Bohr/e
siesta: 6 -92226.9015 -92226.9837 -92227.0161 0.0550 -3.4928
Dipole moment in unit cell = 0.0000 0.0000 1.7977 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000866 Ry/Bohr/e
siesta: 7 -92226.9196 -92226.9329 -92226.9618 0.0714 -3.3251
Dipole moment in unit cell = 0.0000 0.0000 1.8327 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000883 Ry/Bohr/e
siesta: 8 -92226.9200 -92226.9158 -92226.9328 0.0727 -3.3254
Dipole moment in unit cell = 0.0000 0.0000 2.3429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001129 Ry/Bohr/e
siesta: 9 -92226.8928 -92226.8520 -92226.8690 0.0147 -3.4495
Dipole moment in unit cell = 0.0000 0.0000 2.3203 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001118 Ry/Bohr/e
siesta: 10 -92226.8922 -92226.8481 -92226.8698 0.0137 -3.4438
Dipole moment in unit cell = 0.0000 0.0000 2.0944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001009 Ry/Bohr/e
siesta: 11 -92226.8847 -92226.8473 -92226.8689 0.0182 -3.4320
Dipole moment in unit cell = 0.0000 0.0000 2.0640 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000995 Ry/Bohr/e
siesta: 12 -92226.8850 -92226.8474 -92226.8700 0.0124 -3.4250
Dipole moment in unit cell = 0.0000 0.0000 2.1118 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e
siesta: 13 -92226.8845 -92226.8613 -92226.8835 0.0049 -3.4245
Dipole moment in unit cell = 0.0000 0.0000 2.1269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001025 Ry/Bohr/e
siesta: 14 -92226.8843 -92226.8625 -92226.8843 0.0067 -3.4272
Dipole moment in unit cell = 0.0000 0.0000 2.0960 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001010 Ry/Bohr/e
siesta: 15 -92226.8843 -92226.8732 -92226.8952 0.0016 -3.4211
Dipole moment in unit cell = 0.0000 0.0000 2.0864 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001006 Ry/Bohr/e
siesta: 16 -92226.8845 -92226.8747 -92226.8966 0.0012 -3.4194
Dipole moment in unit cell = 0.0000 0.0000 2.0853 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001005 Ry/Bohr/e
siesta: 17 -92226.8844 -92226.8806 -92226.9025 0.0007 -3.4203
Dipole moment in unit cell = 0.0000 0.0000 2.0826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001004 Ry/Bohr/e
siesta: 18 -92226.8845 -92226.8811 -92226.9029 0.0008 -3.4196
Dipole moment in unit cell = 0.0000 0.0000 2.0822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001004 Ry/Bohr/e
siesta: 19 -92226.8844 -92226.8833 -92226.9051 0.0004 -3.4201
Dipole moment in unit cell = 0.0000 0.0000 2.0818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e
siesta: E_KS(eV) = -92226.8835
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.467521 -7.811179 -1.197231
----------------------------------------
Max 3.815661
Res 0.517478 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.815661 constrained
Stress-tensor-Voigt (kbar): -38.38 -43.77 -28.43 -0.48 -0.07 -0.97
(Free)E + p*V (eV/cell) -92156.9620
Target enthalpy (eV/cell) -92226.9053
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.200 0.438 0.216 1.979 1.979 1.969 1.982 1.968 0.007
0.004 0.001 0.003 0.008 0.232 0.183 0.230
2 11.212 0.427 0.230 1.978 1.976 1.969 1.978 1.968 0.007
0.003 0.002 0.004 0.008 0.242 0.190 0.229
3 11.206 0.445 0.215 1.979 1.979 1.970 1.981 1.969 0.007
0.004 0.002 0.003 0.008 0.233 0.182 0.229
4 11.287 0.245 0.405 1.975 1.974 1.949 1.967 1.963 0.011
0.005 0.004 0.006 0.012 0.259 0.262 0.249
5 11.201 0.438 0.216 1.979 1.979 1.969 1.982 1.968 0.007
0.004 0.001 0.003 0.008 0.232 0.184 0.230
6 11.205 0.421 0.231 1.978 1.976 1.969 1.977 1.968 0.007
0.003 0.002 0.004 0.008 0.242 0.189 0.228
13 11.182 0.333 0.239 1.980 1.973 1.977 1.982 1.971 0.004
0.006 0.006 0.003 0.005 0.237 0.242 0.223
15 11.188 0.351 0.227 1.981 1.974 1.978 1.982 1.973 0.004
0.006 0.006 0.004 0.006 0.236 0.241 0.221
17 11.183 0.345 0.230 1.981 1.974 1.978 1.982 1.972 0.004
0.006 0.006 0.003 0.006 0.237 0.240 0.221
19 11.199 0.355 0.230 1.981 1.975 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.231 0.243 0.228
21 11.183 0.335 0.238 1.980 1.973 1.977 1.982 1.972 0.004
0.006 0.006 0.003 0.005 0.238 0.243 0.221
23 11.198 0.356 0.230 1.981 1.975 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.231 0.243 0.227
25 11.170 0.285 0.277 1.978 1.973 1.976 1.979 1.972 0.005
0.004 0.005 0.004 0.007 0.241 0.232 0.231
26 11.172 0.323 0.247 1.980 1.975 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.227 0.231
27 11.166 0.318 0.249 1.979 1.975 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.228
28 11.174 0.324 0.248 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.232
29 11.171 0.286 0.277 1.978 1.973 1.976 1.979 1.973 0.006
0.004 0.005 0.004 0.006 0.242 0.231 0.231
30 11.174 0.324 0.247 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.232
37 11.151 0.300 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.229 0.225
39 11.158 0.306 0.253 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.231 0.227
41 11.152 0.300 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.230 0.225
43 11.159 0.307 0.252 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
45 11.156 0.303 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.233 0.231 0.226
47 11.157 0.306 0.253 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.231 0.231 0.227
49 11.164 0.305 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.230 0.227
50 11.163 0.307 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.164 0.305 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.230 0.227
52 11.163 0.306 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.166 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.227
54 11.163 0.307 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 11.152 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
65 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
85 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.168 0.229
89 11.207 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.207 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
95 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.817 1.860 -0.041 1.716 1.884 1.682 -0.089 -0.144 -0.082
0.008 0.005 0.005 0.007 0.006
8 6.817 1.863 -0.043 1.718 1.886 1.672 -0.089 -0.144 -0.080
0.008 0.006 0.006 0.007 0.006
9 6.768 1.890 -0.053 1.751 1.778 1.642 -0.097 -0.112 -0.065
0.008 0.006 0.006 0.007 0.007
10 6.807 1.867 -0.043 1.718 1.874 1.668 -0.087 -0.142 -0.079
0.008 0.005 0.006 0.006 0.006
11 6.817 1.859 -0.041 1.715 1.884 1.683 -0.089 -0.144 -0.082
0.008 0.005 0.005 0.007 0.006
12 6.817 1.863 -0.043 1.717 1.887 1.672 -0.089 -0.144 -0.080
0.008 0.006 0.006 0.007 0.006
14 6.790 1.864 -0.043 1.723 1.734 1.777 -0.096 -0.099 -0.106
0.008 0.006 0.005 0.008 0.007
16 6.816 1.868 -0.048 1.738 1.734 1.800 -0.098 -0.101 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.812 1.866 -0.046 1.754 1.717 1.795 -0.098 -0.099 -0.112
0.008 0.006 0.006 0.008 0.007
20 6.818 1.869 -0.049 1.742 1.738 1.794 -0.099 -0.102 -0.111
0.009 0.006 0.006 0.008 0.007
22 6.794 1.865 -0.044 1.721 1.737 1.783 -0.094 -0.101 -0.108
0.008 0.006 0.005 0.008 0.007
24 6.818 1.868 -0.049 1.742 1.738 1.794 -0.099 -0.102 -0.111
0.009 0.006 0.006 0.008 0.007
31 6.838 1.858 -0.046 1.768 1.781 1.766 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
32 6.838 1.857 -0.046 1.766 1.779 1.770 -0.105 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
33 6.840 1.858 -0.046 1.769 1.782 1.766 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
34 6.834 1.857 -0.046 1.773 1.772 1.765 -0.107 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
35 6.838 1.858 -0.046 1.768 1.780 1.766 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
36 6.834 1.857 -0.046 1.772 1.772 1.765 -0.107 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
38 6.851 1.855 -0.046 1.765 1.779 1.787 -0.105 -0.110 -0.112
0.009 0.007 0.007 0.009 0.006
40 6.844 1.856 -0.046 1.766 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
42 6.850 1.856 -0.046 1.765 1.779 1.787 -0.105 -0.110 -0.112
0.009 0.007 0.007 0.009 0.006
44 6.844 1.856 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
46 6.837 1.855 -0.044 1.759 1.769 1.785 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.008 0.006
48 6.844 1.856 -0.046 1.766 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
55 6.844 1.855 -0.045 1.771 1.771 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.844 1.855 -0.045 1.771 1.769 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.844 1.855 -0.045 1.771 1.770 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.844 1.855 -0.045 1.772 1.770 1.781 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.843 1.857 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.857 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.765 1.723 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.712 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.712 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.741 1.867 0.005 0.099 0.477 0.147 -0.000 0.051 -0.001
0.006 0.019 0.025 0.029 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 874 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.99854284 0.66384890 0.37389747 1 1 Zn
0.49850913 0.66437209 0.37453375 1 2 Zn
0.99855170 0.33039306 0.37385316 1 3 Zn
0.50350692 0.33105895 0.36050381 1 4 Zn
0.99855282 0.99690015 0.37390735 1 5 Zn
0.49854459 0.99633954 0.37451771 1 6 Zn
0.67915202 0.66355757 0.37604501 2 7 O
0.17951429 0.66378939 0.37596563 2 8 O
0.67679075 0.33087787 0.37698034 2 9 O
0.18010698 0.33073174 0.37623125 2 10 O
0.67912563 0.99795081 0.37604354 2 11 O
0.17952697 0.99770129 0.37596328 2 12 O
0.23556105 0.16299667 0.34586591 1 13 Zn
0.42750163 0.15273352 0.34376828 2 14 O
0.73687563 0.83030066 0.34582861 1 15 Zn
0.93107511 0.83084652 0.34570791 2 16 O
0.23665448 0.83028747 0.34584798 1 17 Zn
0.43125232 0.83087366 0.34563442 2 18 O
0.73818933 0.49886925 0.34566830 1 19 Zn
0.93102009 0.49722192 0.34574251 2 20 O
0.23560663 0.49759936 0.34584589 1 21 Zn
0.42816884 0.50709908 0.34400483 2 22 O
0.73814905 0.16203148 0.34567440 1 23 Zn
0.93101610 0.16448086 0.34574995 2 24 O
0.49282699 0.16207012 0.28005276 1 25 Zn
0.99288730 0.83035450 0.28095131 1 26 Zn
0.49279989 0.83035669 0.28094903 1 27 Zn
0.99285867 0.49709349 0.28089180 1 28 Zn
0.49282860 0.49861723 0.28008773 1 29 Zn
0.99285493 0.16364701 0.28089341 1 30 Zn
0.18235656 0.16428508 0.28104284 2 31 O
0.68211026 0.83077872 0.28100347 2 32 O
0.18215161 0.83077968 0.28096470 2 33 O
0.68177865 0.49687466 0.28118398 2 34 O
0.18234335 0.49726453 0.28103706 2 35 O
0.68177540 0.16468161 0.28119168 2 36 O
0.24118002 0.99686773 0.25015632 1 37 Zn
0.43212991 0.99766772 0.25054976 2 38 O
0.74142908 0.66396970 0.25008912 1 39 Zn
0.93191394 0.66402112 0.25055071 2 40 O
0.24118059 0.66383961 0.25015044 1 41 Zn
0.43211557 0.66391613 0.25055424 2 42 O
0.74169326 0.33037631 0.24996049 1 43 Zn
0.93191355 0.33077800 0.25055668 2 44 O
0.24085186 0.33036021 0.25008254 1 45 Zn
0.43217911 0.33077015 0.25075738 2 46 O
0.74142696 0.99673405 0.25009599 1 47 Zn
0.93191336 0.99754596 0.25055008 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.49062501 0.33546951 0.44579369 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.3265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001603 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92227.3945 -92227.0410 -92227.0628 0.2345 -3.5398
Dipole moment in unit cell = -0.0000 -0.0000 -7.2496 D
Electric field for dipole correction = 0.000000 0.000000 0.003494 Ry/Bohr/e
siesta: 2 -92231.0020 -92226.6534 -92226.6862 0.2854 -4.1034
Dipole moment in unit cell = 0.0000 0.0000 1.7156 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000827 Ry/Bohr/e
siesta: 3 -92227.3361 -92227.0866 -92227.1087 0.0848 -3.3468
Dipole moment in unit cell = 0.0000 0.0000 1.7068 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000823 Ry/Bohr/e
siesta: 4 -92227.3329 -92227.0897 -92227.1041 0.0810 -3.3497
Dipole moment in unit cell = 0.0000 0.0000 2.1498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001036 Ry/Bohr/e
siesta: 5 -92227.3060 -92227.1433 -92227.1577 0.0873 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 2.1421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001032 Ry/Bohr/e
siesta: 6 -92227.3128 -92227.1445 -92227.1664 0.0964 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 2.0803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e
siesta: 7 -92227.3057 -92227.1514 -92227.1735 0.0846 -3.5045
Dipole moment in unit cell = 0.0000 0.0000 1.8810 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e
siesta: 8 -92227.2901 -92227.2307 -92227.2523 0.0228 -3.4167
Dipole moment in unit cell = 0.0000 0.0000 2.1510 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001037 Ry/Bohr/e
siesta: 9 -92227.2852 -92227.2328 -92227.2546 0.0357 -3.4581
Dipole moment in unit cell = 0.0000 0.0000 2.1466 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001035 Ry/Bohr/e
siesta: 10 -92227.2806 -92227.2461 -92227.2713 0.0196 -3.4506
Dipole moment in unit cell = 0.0000 0.0000 2.1767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001049 Ry/Bohr/e
siesta: 11 -92227.2797 -92227.2576 -92227.2813 0.0055 -3.4474
Dipole moment in unit cell = 0.0000 0.0000 2.1629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001042 Ry/Bohr/e
siesta: 12 -92227.2791 -92227.2640 -92227.2868 0.0128 -3.4517
Dipole moment in unit cell = 0.0000 0.0000 2.1188 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001021 Ry/Bohr/e
siesta: 13 -92227.2794 -92227.2697 -92227.2928 0.0043 -3.4413
Dipole moment in unit cell = 0.0000 0.0000 2.1013 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001013 Ry/Bohr/e
siesta: 14 -92227.2797 -92227.2702 -92227.2929 0.0026 -3.4385
Dipole moment in unit cell = 0.0000 0.0000 2.1162 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001020 Ry/Bohr/e
siesta: 15 -92227.2796 -92227.2743 -92227.2968 0.0020 -3.4400
Dipole moment in unit cell = 0.0000 0.0000 2.1212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001022 Ry/Bohr/e
siesta: 16 -92227.2795 -92227.2745 -92227.2970 0.0021 -3.4407
Dipole moment in unit cell = 0.0000 0.0000 2.1153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001019 Ry/Bohr/e
siesta: 17 -92227.2795 -92227.2783 -92227.3008 0.0004 -3.4394
Dipole moment in unit cell = 0.0000 0.0000 2.1141 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001019 Ry/Bohr/e
siesta: E_KS(eV) = -92227.2779
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.809808 -8.495079 -1.413240
----------------------------------------
Max 1.393286
Res 0.379413 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.021936 constrained
Stress-tensor-Voigt (kbar): -33.57 -42.72 -30.47 -0.33 -0.08 -0.39
(Free)E + p*V (eV/cell) -92159.7754
Target enthalpy (eV/cell) -92227.3004
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.206 0.453 0.207 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
2 11.223 0.453 0.215 1.979 1.976 1.972 1.980 1.970 0.008
0.004 0.002 0.004 0.008 0.236 0.187 0.229
3 11.210 0.458 0.207 1.980 1.978 1.972 1.982 1.970 0.007
0.004 0.002 0.003 0.008 0.231 0.178 0.230
4 11.249 0.194 0.423 1.974 1.972 1.945 1.972 1.967 0.011
0.005 0.004 0.005 0.012 0.253 0.264 0.249
5 11.206 0.453 0.207 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
6 11.218 0.449 0.216 1.979 1.976 1.972 1.980 1.970 0.007
0.004 0.002 0.004 0.008 0.236 0.186 0.229
13 11.187 0.337 0.237 1.980 1.974 1.977 1.981 1.972 0.004
0.006 0.006 0.003 0.005 0.241 0.244 0.220
15 11.189 0.349 0.228 1.981 1.974 1.977 1.981 1.973 0.004
0.006 0.006 0.004 0.005 0.239 0.242 0.221
17 11.188 0.345 0.230 1.981 1.974 1.978 1.981 1.973 0.004
0.006 0.006 0.003 0.005 0.240 0.242 0.220
19 11.198 0.352 0.231 1.981 1.975 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.235 0.244 0.226
21 11.188 0.338 0.236 1.980 1.974 1.977 1.981 1.972 0.004
0.006 0.006 0.003 0.005 0.241 0.244 0.219
23 11.198 0.352 0.231 1.981 1.975 1.977 1.981 1.972 0.004
0.006 0.006 0.004 0.005 0.235 0.244 0.226
25 11.169 0.286 0.276 1.978 1.973 1.976 1.979 1.973 0.005
0.004 0.005 0.004 0.006 0.242 0.229 0.232
26 11.167 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.231
27 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.229
28 11.168 0.318 0.250 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.231
29 11.170 0.287 0.276 1.978 1.973 1.976 1.979 1.973 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.232
30 11.168 0.318 0.250 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.231
37 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.230 0.225
39 11.157 0.304 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.227
41 11.154 0.300 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.230 0.225
43 11.159 0.305 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
45 11.158 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.225
47 11.157 0.304 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.231 0.227
49 11.162 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.230 0.227
50 11.161 0.305 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.162 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.230 0.227
52 11.161 0.304 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.163 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.227
54 11.161 0.305 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
65 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
95 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.805 1.861 -0.040 1.716 1.881 1.673 -0.088 -0.143 -0.084
0.008 0.005 0.005 0.006 0.006
8 6.806 1.863 -0.041 1.716 1.884 1.666 -0.087 -0.143 -0.083
0.008 0.005 0.005 0.006 0.006
9 6.754 1.887 -0.049 1.741 1.780 1.643 -0.092 -0.113 -0.074
0.007 0.005 0.006 0.006 0.006
10 6.798 1.866 -0.041 1.719 1.871 1.663 -0.087 -0.141 -0.082
0.008 0.005 0.005 0.006 0.006
11 6.805 1.861 -0.040 1.715 1.881 1.673 -0.088 -0.143 -0.084
0.008 0.005 0.005 0.006 0.006
12 6.806 1.863 -0.041 1.716 1.884 1.666 -0.087 -0.143 -0.083
0.008 0.005 0.005 0.006 0.006
14 6.810 1.866 -0.047 1.726 1.743 1.796 -0.096 -0.103 -0.111
0.009 0.007 0.006 0.009 0.007
16 6.821 1.869 -0.049 1.745 1.729 1.804 -0.100 -0.101 -0.113
0.009 0.006 0.006 0.008 0.007
18 6.817 1.867 -0.047 1.752 1.719 1.803 -0.100 -0.099 -0.112
0.009 0.006 0.006 0.008 0.007
20 6.822 1.869 -0.049 1.748 1.732 1.800 -0.101 -0.102 -0.112
0.009 0.006 0.006 0.008 0.007
22 6.811 1.866 -0.048 1.725 1.744 1.799 -0.095 -0.104 -0.112
0.009 0.007 0.006 0.009 0.007
24 6.821 1.869 -0.049 1.748 1.732 1.800 -0.101 -0.102 -0.112
0.009 0.006 0.006 0.008 0.007
31 6.840 1.858 -0.047 1.769 1.781 1.768 -0.105 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.840 1.857 -0.046 1.768 1.780 1.771 -0.105 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
33 6.841 1.858 -0.047 1.769 1.782 1.768 -0.106 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
34 6.838 1.857 -0.046 1.773 1.776 1.766 -0.107 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.840 1.858 -0.047 1.769 1.780 1.768 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
36 6.838 1.857 -0.046 1.773 1.775 1.766 -0.107 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.848 1.855 -0.046 1.766 1.777 1.786 -0.105 -0.109 -0.112
0.009 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
42 6.848 1.856 -0.046 1.766 1.776 1.786 -0.105 -0.109 -0.112
0.009 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.046 1.768 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
46 6.839 1.855 -0.045 1.762 1.769 1.785 -0.104 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.046 1.767 1.772 1.783 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.844 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.844 1.855 -0.045 1.771 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.765 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.754 1.862 0.005 0.133 0.451 0.153 0.002 0.052 -0.003
0.006 0.020 0.025 0.031 0.016
mulliken: Qtot = 867.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0578
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.99962576 0.66305502 0.37229330 1 1 Zn
0.49902206 0.66624881 0.37361276 1 2 Zn
1.00048789 0.32930741 0.37228919 1 3 Zn
0.50107230 0.32828337 0.35920088 1 4 Zn
0.99967857 0.99558627 0.37230757 1 5 Zn
0.49935322 0.99227624 0.37365374 1 6 Zn
0.68200960 0.66265415 0.37817213 2 7 O
0.18110081 0.66350721 0.37805982 2 8 O
0.68082835 0.33027569 0.38014688 2 9 O
0.18274047 0.32990940 0.37841674 2 10 O
0.68213940 0.99699545 0.37817185 2 11 O
0.18091878 0.99577898 0.37810654 2 12 O
0.23158473 0.16237791 0.34686527 1 13 Zn
0.42464473 0.15256587 0.34357429 2 14 O
0.73308197 0.82933589 0.34698090 1 15 Zn
0.92859553 0.82997323 0.34698121 2 16 O
0.23373251 0.82925709 0.34694158 1 17 Zn
0.42948501 0.82968700 0.34709371 2 18 O
0.73574274 0.49890942 0.34689864 1 19 Zn
0.92887629 0.49627291 0.34705952 2 20 O
0.23159860 0.49625523 0.34688615 1 21 Zn
0.42442489 0.50751758 0.34371378 2 22 O
0.73565905 0.16087120 0.34691008 1 23 Zn
0.92885833 0.16377325 0.34705666 2 24 O
0.49408908 0.16061730 0.27946987 1 25 Zn
0.99436053 0.82925518 0.28130728 1 26 Zn
0.49365036 0.82931670 0.28149036 1 27 Zn
0.99465492 0.49592183 0.28113584 1 28 Zn
0.49408047 0.49898286 0.27942581 1 29 Zn
0.99468804 0.16258261 0.28114789 1 30 Zn
0.18343888 0.16337344 0.28155326 2 31 O
0.68399397 0.82975535 0.28175417 2 32 O
0.18364730 0.82976324 0.28162396 2 33 O
0.68377652 0.49538890 0.28213882 2 34 O
0.18349220 0.49632446 0.28157752 2 35 O
0.68393724 0.16426249 0.28213400 2 36 O
0.24220037 0.99589532 0.25042315 1 37 Zn
0.43227293 0.99453858 0.25035080 2 38 O
0.74251139 0.66264163 0.25019742 1 39 Zn
0.93243450 0.66307265 0.25104916 2 40 O
0.24214721 0.66249889 0.25039739 1 41 Zn
0.43227570 0.66491409 0.25042690 2 42 O
0.74326253 0.32914335 0.24983485 1 43 Zn
0.93264200 0.32985464 0.25104239 2 44 O
0.24134874 0.32912792 0.25024668 1 45 Zn
0.43280375 0.32994067 0.25134991 2 46 O
0.74249978 0.99573219 0.25022424 1 47 Zn
0.93244572 0.99657707 0.25105077 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.49529922 0.33559602 0.44644766 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.4462 D
Electric field for dipole correction = 0.000000 0.000000 0.000215 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.3019 -92226.8172 -92226.8398 0.2156 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 28.1153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.013551 Ry/Bohr/e
siesta: 2 -92329.2225 -92223.2411 -92223.2498 3.0270 -1.6680
Dipole moment in unit cell = 0.0000 0.0000 0.0706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000034 Ry/Bohr/e
siesta: 3 -92228.1493 -92226.8304 -92226.9119 0.1877 -3.4840
Dipole moment in unit cell = 0.0000 0.0000 1.9246 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000928 Ry/Bohr/e
siesta: 4 -92227.8636 -92226.8527 -92226.8616 0.0610 -3.5740
Dipole moment in unit cell = 0.0000 0.0000 1.8932 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000912 Ry/Bohr/e
siesta: 5 -92227.8566 -92226.8597 -92226.8793 0.0600 -3.5663
Dipole moment in unit cell = 0.0000 0.0000 0.9729 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e
siesta: 6 -92227.7853 -92227.0859 -92227.1053 0.0652 -3.3523
Dipole moment in unit cell = 0.0000 0.0000 1.3427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e
siesta: 7 -92227.7623 -92227.0737 -92227.0884 0.0317 -3.3846
Dipole moment in unit cell = 0.0000 0.0000 1.5429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e
siesta: 8 -92227.7561 -92227.0864 -92227.1057 0.0340 -3.4066
Dipole moment in unit cell = 0.0000 0.0000 1.7633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e
siesta: 9 -92227.7424 -92227.3176 -92227.3387 0.0199 -3.4053
Dipole moment in unit cell = 0.0000 0.0000 1.7743 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e
siesta: 10 -92227.7437 -92227.3332 -92227.3491 0.0205 -3.4064
Dipole moment in unit cell = 0.0000 0.0000 1.5867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e
siesta: 11 -92227.7346 -92227.5825 -92227.5982 0.0054 -3.4190
Dipole moment in unit cell = 0.0000 0.0000 1.6395 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000790 Ry/Bohr/e
siesta: 12 -92227.7337 -92227.5858 -92227.6028 0.0033 -3.4263
Dipole moment in unit cell = 0.0000 0.0000 1.5962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000769 Ry/Bohr/e
siesta: 13 -92227.7336 -92227.6340 -92227.6515 0.0083 -3.4175
Dipole moment in unit cell = 0.0000 0.0000 1.6746 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000807 Ry/Bohr/e
siesta: 14 -92227.7321 -92227.6469 -92227.6638 0.0029 -3.4269
Dipole moment in unit cell = 0.0000 0.0000 1.6908 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000815 Ry/Bohr/e
siesta: 15 -92227.7319 -92227.6804 -92227.6981 0.0027 -3.4268
Dipole moment in unit cell = 0.0000 0.0000 1.6931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000816 Ry/Bohr/e
siesta: 16 -92227.7320 -92227.6955 -92227.7131 0.0011 -3.4254
Dipole moment in unit cell = 0.0000 0.0000 1.6965 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e
siesta: 17 -92227.7319 -92227.7216 -92227.7392 0.0006 -3.4249
Dipole moment in unit cell = 0.0000 0.0000 1.7005 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000820 Ry/Bohr/e
siesta: 18 -92227.7318 -92227.7263 -92227.7438 0.0004 -3.4251
Dipole moment in unit cell = 0.0000 0.0000 1.6991 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000819 Ry/Bohr/e
siesta: E_KS(eV) = -92227.7314
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.574714 -6.786057 0.651013
----------------------------------------
Max 1.387907
Res 0.365442 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.676247 constrained
Stress-tensor-Voigt (kbar): -30.93 -43.58 -28.11 -0.57 -0.34 -0.60
(Free)E + p*V (eV/cell) -92162.8429
Target enthalpy (eV/cell) -92227.7489
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.200 0.442 0.215 1.979 1.980 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.231 0.180 0.229
2 11.221 0.450 0.219 1.979 1.977 1.971 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.238 0.185 0.227
3 11.206 0.450 0.214 1.978 1.980 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.232 0.178 0.228
4 11.277 0.253 0.392 1.973 1.974 1.950 1.974 1.970 0.010
0.005 0.004 0.005 0.012 0.257 0.253 0.246
5 11.199 0.441 0.215 1.979 1.980 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.231 0.180 0.228
6 11.221 0.453 0.217 1.979 1.978 1.972 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.184 0.227
13 11.196 0.341 0.239 1.981 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.221
15 11.193 0.343 0.234 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.242 0.223
17 11.190 0.340 0.236 1.982 1.973 1.977 1.982 1.973 0.003
0.006 0.006 0.003 0.005 0.243 0.242 0.219
19 11.199 0.352 0.232 1.981 1.973 1.976 1.981 1.972 0.003
0.006 0.007 0.004 0.005 0.236 0.243 0.227
21 11.195 0.339 0.240 1.981 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.222
23 11.201 0.353 0.232 1.981 1.973 1.976 1.981 1.971 0.003
0.006 0.007 0.004 0.005 0.236 0.243 0.227
25 11.181 0.300 0.271 1.978 1.973 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.243 0.230 0.232
26 11.178 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.235 0.228 0.231
27 11.171 0.322 0.249 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.229
28 11.179 0.327 0.247 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.227 0.231
29 11.181 0.300 0.271 1.978 1.973 1.977 1.979 1.973 0.006
0.004 0.005 0.004 0.007 0.242 0.230 0.232
30 11.179 0.327 0.247 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.228 0.231
37 11.155 0.306 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.230 0.225
39 11.163 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.227
41 11.154 0.305 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.230 0.225
43 11.162 0.313 0.249 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.232 0.227
45 11.160 0.311 0.251 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.231 0.225
47 11.162 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.227
49 11.162 0.303 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.229 0.226
50 11.165 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.162 0.303 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.229 0.226
52 11.165 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.169 0.312 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.227
54 11.165 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
63 11.153 0.302 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
65 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
69 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
71 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
85 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.476 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.799 1.870 -0.043 1.709 1.876 1.667 -0.085 -0.143 -0.083
0.008 0.006 0.006 0.006 0.006
8 6.801 1.871 -0.044 1.710 1.878 1.664 -0.085 -0.143 -0.082
0.008 0.006 0.006 0.006 0.006
9 6.723 1.894 -0.047 1.725 1.751 1.641 -0.086 -0.104 -0.079
0.007 0.005 0.006 0.006 0.006
10 6.794 1.875 -0.045 1.710 1.865 1.664 -0.084 -0.141 -0.081
0.008 0.006 0.006 0.006 0.006
11 6.798 1.870 -0.043 1.708 1.876 1.666 -0.085 -0.142 -0.083
0.008 0.005 0.006 0.006 0.006
12 6.800 1.871 -0.044 1.710 1.877 1.664 -0.085 -0.143 -0.081
0.008 0.006 0.006 0.006 0.006
14 6.801 1.867 -0.046 1.716 1.747 1.787 -0.092 -0.104 -0.109
0.009 0.007 0.005 0.008 0.007
16 6.822 1.868 -0.049 1.734 1.743 1.802 -0.096 -0.103 -0.113
0.009 0.006 0.006 0.008 0.007
18 6.826 1.868 -0.049 1.745 1.731 1.807 -0.096 -0.101 -0.115
0.009 0.007 0.006 0.008 0.007
20 6.822 1.868 -0.049 1.737 1.747 1.796 -0.097 -0.104 -0.112
0.009 0.006 0.006 0.008 0.007
22 6.797 1.866 -0.045 1.716 1.744 1.785 -0.093 -0.103 -0.109
0.009 0.007 0.005 0.008 0.007
24 6.822 1.868 -0.049 1.737 1.747 1.795 -0.097 -0.104 -0.112
0.009 0.006 0.006 0.008 0.007
31 6.839 1.859 -0.047 1.771 1.777 1.766 -0.106 -0.113 -0.106
0.008 0.007 0.007 0.009 0.006
32 6.835 1.858 -0.046 1.768 1.773 1.769 -0.105 -0.111 -0.107
0.008 0.007 0.006 0.008 0.006
33 6.838 1.859 -0.047 1.771 1.778 1.766 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
34 6.831 1.858 -0.046 1.774 1.767 1.764 -0.107 -0.110 -0.105
0.008 0.007 0.007 0.008 0.006
35 6.839 1.859 -0.047 1.771 1.777 1.766 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.009 0.006
36 6.831 1.858 -0.046 1.774 1.767 1.765 -0.107 -0.110 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.848 1.856 -0.046 1.767 1.776 1.783 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.842 1.856 -0.045 1.767 1.771 1.781 -0.106 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.849 1.856 -0.047 1.768 1.777 1.785 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.843 1.856 -0.046 1.767 1.772 1.781 -0.106 -0.109 -0.109
0.009 0.007 0.006 0.009 0.006
46 6.838 1.855 -0.045 1.757 1.774 1.784 -0.103 -0.110 -0.110
0.009 0.007 0.006 0.008 0.006
48 6.842 1.856 -0.045 1.767 1.771 1.781 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.842 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.842 1.855 -0.045 1.771 1.767 1.782 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.842 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.844 1.855 -0.045 1.773 1.768 1.781 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.843 1.855 -0.045 1.772 1.768 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.842 1.855 -0.045 1.771 1.767 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.768 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.858 -0.047 1.768 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.858 -0.047 1.768 1.781 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.719 1.871 0.005 0.086 0.443 0.166 -0.001 0.048 -0.001
0.007 0.019 0.026 0.033 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
1.00076572 0.66221931 0.37060464 1 1 Zn
0.49956201 0.66822438 0.37264325 1 2 Zn
1.00252606 0.32816458 0.37064284 1 3 Zn
0.49850944 0.32536160 0.35782931 1 4 Zn
1.00086360 0.99420318 0.37062353 1 5 Zn
0.50020444 0.98799891 0.37274426 1 6 Zn
0.68501768 0.66170314 0.38041129 2 7 O
0.18277090 0.66321018 0.38026432 2 8 O
0.68507863 0.32964179 0.38348022 2 9 O
0.18551267 0.32904374 0.38071734 2 10 O
0.68531191 0.99598978 0.38041226 2 11 O
0.18238391 0.99375542 0.38036270 2 12 O
0.22739897 0.16172657 0.34791727 1 13 Zn
0.42163736 0.15238938 0.34337009 2 14 O
0.72908848 0.82832031 0.34819387 1 15 Zn
0.92598534 0.82905394 0.34832158 2 16 O
0.23065663 0.82817244 0.34809280 1 17 Zn
0.42762462 0.82843785 0.34862986 2 18 O
0.73316728 0.49895171 0.34819378 1 19 Zn
0.92661958 0.49527391 0.34844589 2 20 O
0.22737946 0.49484031 0.34798121 1 21 Zn
0.42048374 0.50795811 0.34340739 2 22 O
0.73303790 0.15964981 0.34821084 1 23 Zn
0.92658690 0.16302836 0.34843220 2 24 O
0.49541765 0.15908797 0.27885627 1 25 Zn
0.99591136 0.82809796 0.28168200 1 26 Zn
0.49454562 0.82822193 0.28206021 1 27 Zn
0.99654578 0.49468846 0.28139274 1 28 Zn
0.49539828 0.49936775 0.27872902 1 29 Zn
0.99661771 0.16146214 0.28141576 1 30 Zn
0.18457821 0.16241379 0.28209056 2 31 O
0.68597690 0.82867808 0.28254440 2 32 O
0.18522176 0.82869327 0.28231795 2 33 O
0.68587962 0.49382487 0.28314395 2 34 O
0.18470156 0.49533487 0.28214644 2 35 O
0.68621294 0.16382130 0.28312596 2 36 O
0.24327446 0.99487169 0.25070404 1 37 Zn
0.43242347 0.99124462 0.25014135 2 38 O
0.74365070 0.66124361 0.25031142 1 39 Zn
0.93298249 0.66207422 0.25157386 2 40 O
0.24316473 0.66108756 0.25065735 1 41 Zn
0.43244425 0.66596462 0.25029285 2 42 O
0.74491445 0.32784545 0.24970259 1 43 Zn
0.93340882 0.32888265 0.25155369 2 44 O
0.24187180 0.32783073 0.25041946 1 45 Zn
0.43346129 0.32906749 0.25197365 2 46 O
0.74362910 0.99467756 0.25035924 1 47 Zn
0.93300612 0.99555715 0.25157783 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.50021963 0.33572920 0.44713607 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.3830 D
Electric field for dipole correction = 0.000000 0.000000 0.000185 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.1697 -92226.7076 -92226.7251 0.2004 -3.5715
Dipole moment in unit cell = 0.0000 0.0000 19.5321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.009414 Ry/Bohr/e
siesta: 2 -92270.9912 -92224.8777 -92224.8863 2.3635 -2.3084
Dipole moment in unit cell = 0.0000 0.0000 0.0742 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000036 Ry/Bohr/e
siesta: 3 -92228.0291 -92226.7385 -92226.8276 0.1741 -3.5407
Dipole moment in unit cell = 0.0000 0.0000 1.8344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000884 Ry/Bohr/e
siesta: 4 -92227.7747 -92226.8242 -92226.8329 0.0743 -3.6102
Dipole moment in unit cell = 0.0000 0.0000 1.7197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e
siesta: 5 -92227.7668 -92226.8292 -92226.8491 0.0606 -3.5911
Dipole moment in unit cell = 0.0000 0.0000 0.2160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000104 Ry/Bohr/e
siesta: 6 -92227.7542 -92226.9663 -92226.9852 0.1385 -3.4373
Dipole moment in unit cell = 0.0000 0.0000 1.0597 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e
siesta: 7 -92227.6799 -92227.0193 -92227.0288 0.0338 -3.4293
Dipole moment in unit cell = 0.0000 0.0000 0.6855 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 8 -92227.7001 -92227.0681 -92227.0855 0.0611 -3.3905
Dipole moment in unit cell = 0.0000 0.0000 1.3805 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e
siesta: 9 -92227.6593 -92227.2559 -92227.2691 0.0153 -3.4306
Dipole moment in unit cell = 0.0000 0.0000 1.4665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000707 Ry/Bohr/e
siesta: 10 -92227.6628 -92227.3090 -92227.3242 0.0167 -3.4379
Dipole moment in unit cell = 0.0000 0.0000 1.1663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 11 -92227.6569 -92227.5136 -92227.5279 0.0264 -3.4347
Dipole moment in unit cell = 0.0000 0.0000 1.2625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e
siesta: 12 -92227.6550 -92227.5291 -92227.5423 0.0090 -3.4445
Dipole moment in unit cell = 0.0000 0.0000 1.1835 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e
siesta: 13 -92227.6549 -92227.5552 -92227.5692 0.0181 -3.4379
Dipole moment in unit cell = 0.0000 0.0000 1.2662 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 14 -92227.6524 -92227.5871 -92227.6008 0.0022 -3.4463
Dipole moment in unit cell = 0.0000 0.0000 1.2829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000618 Ry/Bohr/e
siesta: 15 -92227.6521 -92227.6018 -92227.6165 0.0030 -3.4470
Dipole moment in unit cell = 0.0000 0.0000 1.2797 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e
siesta: 16 -92227.6522 -92227.6223 -92227.6371 0.0011 -3.4458
Dipole moment in unit cell = 0.0000 0.0000 1.2778 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000616 Ry/Bohr/e
siesta: 17 -92227.6523 -92227.6350 -92227.6496 0.0012 -3.4445
Dipole moment in unit cell = 0.0000 0.0000 1.2901 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e
siesta: 18 -92227.6521 -92227.6390 -92227.6536 0.0009 -3.4454
Dipole moment in unit cell = 0.0000 0.0000 1.2910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e
siesta: 19 -92227.6522 -92227.6495 -92227.6642 0.0004 -3.4453
Dipole moment in unit cell = 0.0000 0.0000 1.2918 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e
siesta: E_KS(eV) = -92227.6498
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.800721 -4.379424 2.700233
----------------------------------------
Max 1.587022
Res 0.438698 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.587022 constrained
Stress-tensor-Voigt (kbar): -29.00 -44.32 -25.68 -0.90 -0.52 -0.58
(Free)E + p*V (eV/cell) -92165.0484
Target enthalpy (eV/cell) -92227.6645
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.202 0.436 0.222 1.977 1.981 1.968 1.981 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.182 0.228
2 11.225 0.450 0.222 1.977 1.978 1.971 1.979 1.972 0.007
0.003 0.002 0.003 0.008 0.240 0.184 0.227
3 11.210 0.446 0.220 1.977 1.981 1.969 1.981 1.971 0.007
0.004 0.001 0.002 0.009 0.235 0.181 0.227
4 11.307 0.315 0.361 1.972 1.975 1.954 1.976 1.971 0.010
0.006 0.003 0.005 0.011 0.261 0.243 0.244
5 11.201 0.435 0.222 1.977 1.981 1.968 1.981 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.182 0.228
6 11.227 0.460 0.218 1.977 1.979 1.972 1.980 1.972 0.007
0.003 0.002 0.003 0.008 0.237 0.183 0.226
13 11.209 0.346 0.242 1.982 1.972 1.976 1.983 1.971 0.003
0.006 0.007 0.003 0.005 0.246 0.242 0.224
15 11.201 0.340 0.242 1.983 1.972 1.976 1.983 1.971 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.227
17 11.196 0.337 0.243 1.983 1.972 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.246 0.242 0.219
19 11.202 0.353 0.233 1.982 1.972 1.975 1.981 1.971 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.228
21 11.205 0.340 0.244 1.982 1.972 1.976 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.246 0.242 0.225
23 11.206 0.356 0.233 1.982 1.972 1.975 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.229
25 11.194 0.314 0.266 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.243 0.231 0.233
26 11.190 0.337 0.244 1.979 1.975 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.237 0.230 0.231
27 11.179 0.329 0.248 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.230
28 11.190 0.334 0.247 1.979 1.975 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.238 0.229 0.231
29 11.192 0.313 0.266 1.977 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.242 0.232 0.232
30 11.189 0.334 0.247 1.979 1.975 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.238 0.229 0.231
37 11.157 0.313 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.230 0.229 0.225
39 11.169 0.327 0.243 1.981 1.975 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.228
41 11.155 0.311 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.230 0.229 0.224
43 11.166 0.322 0.245 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.005 0.230 0.231 0.228
45 11.163 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.004 0.006 0.230 0.231 0.226
47 11.168 0.327 0.242 1.981 1.975 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.228
49 11.162 0.302 0.258 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.229 0.226
50 11.169 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.227
51 11.162 0.303 0.258 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.228 0.226
52 11.169 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.227
53 11.175 0.319 0.250 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.239 0.228 0.227
54 11.169 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.227
61 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.155 0.305 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
65 11.154 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.155 0.304 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
69 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.788 1.879 -0.045 1.701 1.866 1.661 -0.082 -0.141 -0.083
0.008 0.006 0.006 0.006 0.005
8 6.790 1.880 -0.046 1.701 1.863 1.664 -0.083 -0.140 -0.081
0.008 0.006 0.006 0.006 0.005
9 6.690 1.898 -0.044 1.712 1.720 1.632 -0.080 -0.095 -0.079
0.006 0.005 0.006 0.005 0.005
10 6.785 1.886 -0.048 1.700 1.850 1.666 -0.081 -0.138 -0.082
0.008 0.006 0.006 0.006 0.005
11 6.785 1.879 -0.045 1.700 1.866 1.657 -0.082 -0.140 -0.082
0.008 0.006 0.006 0.006 0.005
12 6.789 1.881 -0.046 1.701 1.861 1.664 -0.083 -0.140 -0.081
0.008 0.006 0.006 0.006 0.005
14 6.790 1.869 -0.046 1.704 1.752 1.776 -0.088 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
16 6.819 1.868 -0.048 1.721 1.757 1.795 -0.091 -0.104 -0.113
0.009 0.006 0.005 0.008 0.007
18 6.834 1.870 -0.052 1.735 1.744 1.808 -0.090 -0.103 -0.117
0.009 0.007 0.006 0.009 0.008
20 6.819 1.868 -0.049 1.725 1.762 1.787 -0.093 -0.105 -0.111
0.009 0.006 0.005 0.008 0.007
22 6.780 1.866 -0.043 1.706 1.744 1.770 -0.091 -0.102 -0.106
0.008 0.006 0.005 0.008 0.006
24 6.819 1.868 -0.049 1.725 1.762 1.786 -0.093 -0.105 -0.111
0.009 0.006 0.005 0.008 0.007
31 6.836 1.861 -0.048 1.773 1.773 1.764 -0.107 -0.112 -0.104
0.008 0.007 0.006 0.009 0.006
32 6.827 1.859 -0.046 1.769 1.765 1.765 -0.105 -0.109 -0.106
0.008 0.007 0.006 0.008 0.006
33 6.834 1.860 -0.047 1.772 1.773 1.763 -0.106 -0.112 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.823 1.859 -0.045 1.774 1.757 1.762 -0.107 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
35 6.835 1.861 -0.048 1.772 1.773 1.763 -0.106 -0.112 -0.104
0.008 0.007 0.006 0.009 0.006
36 6.824 1.860 -0.045 1.775 1.756 1.762 -0.107 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.847 1.857 -0.047 1.769 1.775 1.781 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.839 1.856 -0.045 1.766 1.770 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.851 1.857 -0.047 1.770 1.777 1.783 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.841 1.856 -0.046 1.767 1.771 1.779 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.009 0.006
46 6.836 1.856 -0.045 1.750 1.779 1.782 -0.101 -0.112 -0.110
0.009 0.007 0.006 0.008 0.006
48 6.839 1.856 -0.045 1.766 1.770 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.839 1.856 -0.045 1.769 1.767 1.779 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.840 1.856 -0.045 1.771 1.765 1.782 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.840 1.856 -0.045 1.770 1.767 1.779 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.842 1.856 -0.046 1.773 1.766 1.780 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.841 1.856 -0.045 1.772 1.766 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
60 6.840 1.856 -0.045 1.770 1.764 1.782 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.678 1.879 0.004 0.068 0.404 0.174 -0.001 0.043 0.001
0.008 0.018 0.027 0.035 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.99995786 0.66281156 0.37180135 1 1 Zn
0.49917936 0.66682434 0.37333032 1 2 Zn
1.00108166 0.32897448 0.37180957 1 3 Zn
0.50032567 0.32743219 0.35880131 1 4 Zn
1.00002380 0.99518334 0.37181697 1 5 Zn
0.49960120 0.99103015 0.37338879 1 6 Zn
0.68288592 0.66237710 0.37882445 2 7 O
0.18158735 0.66342068 0.37870204 2 8 O
0.68206656 0.33009102 0.38111796 2 9 O
0.18354808 0.32965721 0.37908696 2 10 O
0.68306363 0.99670247 0.37882453 2 11 O
0.18134561 0.99518947 0.37876381 2 12 O
0.23036532 0.16218816 0.34717175 1 13 Zn
0.42376861 0.15251445 0.34351480 2 14 O
0.73191857 0.82904003 0.34733426 1 15 Zn
0.92783512 0.82970542 0.34737169 2 16 O
0.23283643 0.82894111 0.34727696 1 17 Zn
0.42894304 0.82932310 0.34754122 2 18 O
0.73499245 0.49892174 0.34727594 1 19 Zn
0.92821886 0.49598187 0.34746340 2 20 O
0.23036947 0.49584303 0.34720517 1 21 Zn
0.42327674 0.50764591 0.34362452 2 22 O
0.73489545 0.16051538 0.34728902 1 23 Zn
0.92819661 0.16355624 0.34745739 2 24 O
0.49447613 0.16017177 0.27929111 1 25 Zn
0.99481232 0.82891805 0.28141644 1 26 Zn
0.49391117 0.82899777 0.28165637 1 27 Zn
0.99520577 0.49556252 0.28121068 1 28 Zn
0.49446438 0.49909499 0.27922282 1 29 Zn
0.99525020 0.16225619 0.28122592 1 30 Zn
0.18377079 0.16309388 0.28170978 2 31 O
0.68457165 0.82944152 0.28198438 2 32 O
0.18410598 0.82945154 0.28182614 2 33 O
0.68438920 0.49493326 0.28243164 2 34 O
0.18384451 0.49603617 0.28174326 2 35 O
0.68460020 0.16413396 0.28242298 2 36 O
0.24251328 0.99559711 0.25050498 1 37 Zn
0.43231678 0.99357897 0.25028978 2 38 O
0.74284329 0.66223435 0.25023063 1 39 Zn
0.93259414 0.66278179 0.25120201 2 40 O
0.24244363 0.66208774 0.25047312 1 41 Zn
0.43232480 0.66522014 0.25038785 2 42 O
0.74374377 0.32876524 0.24979632 1 43 Zn
0.93286539 0.32957148 0.25119135 2 44 O
0.24150112 0.32875002 0.25029701 1 45 Zn
0.43299531 0.32968629 0.25153162 2 46 O
0.74282878 0.99542495 0.25026357 1 47 Zn
0.93260898 0.99627994 0.25120432 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.49673265 0.33563482 0.44664821 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.6178 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001744 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.0729 -92228.1650 -92228.1797 0.1729 -3.6860
Dipole moment in unit cell = -0.0000 -0.0000 -16.6670 D
Electric field for dipole correction = 0.000000 0.000000 0.008033 Ry/Bohr/e
siesta: 2 -92250.4935 -92225.4160 -92225.4525 1.6976 -3.7075
Dipole moment in unit cell = 0.0000 0.0000 2.9852 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001439 Ry/Bohr/e
siesta: 3 -92227.9416 -92228.1462 -92228.2869 0.1409 -3.5646
Dipole moment in unit cell = 0.0000 0.0000 0.9685 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 4 -92227.8557 -92228.0385 -92228.0692 0.1338 -3.3533
Dipole moment in unit cell = 0.0000 0.0000 1.1449 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e
siesta: 5 -92227.8354 -92228.0470 -92228.0571 0.1110 -3.3513
Dipole moment in unit cell = 0.0000 0.0000 1.2067 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 6 -92227.8288 -92228.0487 -92228.0596 0.1020 -3.3521
Dipole moment in unit cell = 0.0000 0.0000 1.7679 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000852 Ry/Bohr/e
siesta: 7 -92227.7742 -92227.8678 -92227.8790 0.0197 -3.4638
Dipole moment in unit cell = 0.0000 0.0000 2.0916 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001008 Ry/Bohr/e
siesta: 8 -92227.7763 -92227.8464 -92227.8605 0.0420 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 2.2828 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001100 Ry/Bohr/e
siesta: 9 -92227.7795 -92227.8108 -92227.8285 0.0812 -3.5566
Dipole moment in unit cell = 0.0000 0.0000 1.6302 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000786 Ry/Bohr/e
siesta: 10 -92227.7586 -92227.7037 -92227.7246 0.0348 -3.4592
Dipole moment in unit cell = 0.0000 0.0000 1.6387 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000790 Ry/Bohr/e
siesta: 11 -92227.7583 -92227.7022 -92227.7207 0.0352 -3.4590
Dipole moment in unit cell = 0.0000 0.0000 1.7501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e
siesta: 12 -92227.7527 -92227.6770 -92227.6956 0.0081 -3.4400
Dipole moment in unit cell = 0.0000 0.0000 1.7621 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000849 Ry/Bohr/e
siesta: 13 -92227.7524 -92227.6784 -92227.6952 0.0123 -3.4431
Dipole moment in unit cell = 0.0000 0.0000 1.6769 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e
siesta: 14 -92227.7515 -92227.6935 -92227.7106 0.0101 -3.4372
Dipole moment in unit cell = 0.0000 0.0000 1.6639 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000802 Ry/Bohr/e
siesta: 15 -92227.7515 -92227.6990 -92227.7161 0.0086 -3.4359
Dipole moment in unit cell = 0.0000 0.0000 1.6214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000781 Ry/Bohr/e
siesta: 16 -92227.7517 -92227.7256 -92227.7427 0.0030 -3.4327
Dipole moment in unit cell = 0.0000 0.0000 1.5999 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e
siesta: 17 -92227.7518 -92227.7355 -92227.7522 0.0014 -3.4306
Dipole moment in unit cell = 0.0000 0.0000 1.5890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e
siesta: 18 -92227.7517 -92227.7424 -92227.7591 0.0011 -3.4298
Dipole moment in unit cell = 0.0000 0.0000 1.5652 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000754 Ry/Bohr/e
siesta: 19 -92227.7521 -92227.7537 -92227.7703 0.0014 -3.4270
Dipole moment in unit cell = 0.0000 0.0000 1.5786 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e
siesta: 20 -92227.7519 -92227.7494 -92227.7659 0.0002 -3.4284
Dipole moment in unit cell = 0.0000 0.0000 1.5779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e
siesta: E_KS(eV) = -92227.7497
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.249380 -6.009224 1.887318
----------------------------------------
Max 1.386362
Res 0.382053 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.971410 constrained
Stress-tensor-Voigt (kbar): -30.37 -43.78 -27.37 -0.67 -0.43 -0.61
(Free)E + p*V (eV/cell) -92163.5584
Target enthalpy (eV/cell) -92227.7663
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.200 0.440 0.217 1.978 1.980 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.232 0.180 0.228
2 11.222 0.449 0.220 1.978 1.977 1.971 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.184 0.227
3 11.206 0.449 0.215 1.978 1.980 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.233 0.179 0.228
4 11.286 0.271 0.382 1.973 1.975 1.951 1.975 1.970 0.010
0.005 0.004 0.005 0.012 0.258 0.250 0.246
5 11.199 0.439 0.217 1.978 1.980 1.969 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.232 0.180 0.228
6 11.222 0.455 0.217 1.978 1.978 1.972 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.183 0.227
13 11.200 0.343 0.239 1.981 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.222
15 11.195 0.342 0.237 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.224
17 11.192 0.339 0.238 1.982 1.973 1.977 1.982 1.973 0.003
0.006 0.006 0.003 0.005 0.244 0.242 0.219
19 11.200 0.352 0.233 1.981 1.973 1.976 1.981 1.972 0.003
0.006 0.007 0.004 0.005 0.236 0.243 0.227
21 11.198 0.339 0.241 1.981 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.223
23 11.202 0.354 0.233 1.982 1.973 1.976 1.981 1.971 0.003
0.006 0.007 0.004 0.005 0.236 0.243 0.228
25 11.185 0.304 0.269 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.243 0.230 0.232
26 11.182 0.331 0.245 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.235 0.228 0.231
27 11.173 0.324 0.248 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.226 0.229
28 11.182 0.329 0.247 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.228 0.231
29 11.184 0.304 0.269 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.242 0.231 0.232
30 11.182 0.329 0.247 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.228 0.231
37 11.155 0.308 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.230 0.225
39 11.165 0.318 0.247 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.230 0.231 0.228
41 11.155 0.307 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.229 0.225
43 11.163 0.316 0.248 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.230 0.231 0.228
45 11.161 0.314 0.250 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.225
47 11.164 0.319 0.246 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.230 0.230 0.227
49 11.162 0.303 0.258 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.229 0.226
50 11.166 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.162 0.303 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.237 0.229 0.226
52 11.166 0.312 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.170 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.227
54 11.166 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
63 11.154 0.303 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
65 11.153 0.303 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
69 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
71 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.796 1.872 -0.043 1.707 1.874 1.665 -0.084 -0.142 -0.083
0.008 0.006 0.006 0.006 0.006
8 6.798 1.874 -0.044 1.707 1.874 1.664 -0.085 -0.142 -0.081
0.008 0.006 0.006 0.006 0.006
9 6.714 1.895 -0.047 1.721 1.742 1.639 -0.084 -0.101 -0.079
0.006 0.005 0.006 0.005 0.006
10 6.792 1.878 -0.046 1.707 1.861 1.664 -0.083 -0.140 -0.081
0.008 0.006 0.006 0.006 0.006
11 6.794 1.872 -0.043 1.706 1.874 1.663 -0.084 -0.142 -0.083
0.008 0.006 0.006 0.006 0.006
12 6.797 1.874 -0.044 1.707 1.873 1.664 -0.085 -0.142 -0.081
0.008 0.006 0.006 0.006 0.006
14 6.798 1.867 -0.046 1.712 1.749 1.784 -0.091 -0.104 -0.109
0.009 0.007 0.005 0.008 0.007
16 6.821 1.868 -0.049 1.730 1.747 1.800 -0.095 -0.103 -0.113
0.009 0.006 0.006 0.008 0.007
18 6.829 1.869 -0.050 1.742 1.735 1.808 -0.094 -0.102 -0.116
0.009 0.007 0.006 0.008 0.007
20 6.822 1.868 -0.049 1.733 1.752 1.794 -0.096 -0.104 -0.112
0.009 0.006 0.006 0.008 0.007
22 6.792 1.866 -0.044 1.713 1.744 1.781 -0.092 -0.102 -0.108
0.008 0.006 0.005 0.008 0.007
24 6.822 1.868 -0.049 1.734 1.752 1.793 -0.096 -0.104 -0.112
0.009 0.006 0.006 0.008 0.007
31 6.838 1.860 -0.048 1.772 1.776 1.766 -0.106 -0.112 -0.105
0.008 0.007 0.007 0.009 0.006
32 6.833 1.859 -0.046 1.768 1.770 1.768 -0.105 -0.111 -0.106
0.008 0.007 0.006 0.008 0.006
33 6.837 1.859 -0.047 1.771 1.777 1.765 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
34 6.829 1.858 -0.046 1.774 1.764 1.764 -0.107 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
35 6.838 1.860 -0.047 1.771 1.776 1.765 -0.106 -0.112 -0.105
0.008 0.007 0.007 0.009 0.006
36 6.829 1.859 -0.046 1.775 1.764 1.764 -0.107 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.848 1.856 -0.047 1.768 1.776 1.783 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.841 1.856 -0.045 1.766 1.771 1.780 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.850 1.856 -0.047 1.768 1.777 1.784 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.843 1.856 -0.046 1.767 1.772 1.781 -0.106 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
46 6.837 1.855 -0.045 1.755 1.776 1.783 -0.102 -0.111 -0.110
0.009 0.007 0.006 0.008 0.006
48 6.841 1.856 -0.045 1.766 1.771 1.780 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.841 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.842 1.855 -0.045 1.771 1.766 1.782 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.841 1.855 -0.045 1.770 1.769 1.780 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.843 1.856 -0.046 1.773 1.767 1.781 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.842 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.841 1.855 -0.045 1.771 1.766 1.782 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.843 1.858 -0.047 1.768 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.768 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.858 -0.047 1.768 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.858 -0.047 1.768 1.781 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.037 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.708 1.873 0.005 0.078 0.434 0.169 -0.001 0.047 -0.000
0.007 0.019 0.027 0.034 0.017
mulliken: Qtot = 867.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0614
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
1.00213287 0.66201501 0.37118658 1 1 Zn
0.50156816 0.66469331 0.37284299 1 2 Zn
1.00503464 0.32829155 0.37128689 1 3 Zn
0.49895167 0.32816929 0.35860602 1 4 Zn
1.00193293 0.99454336 0.37119406 1 5 Zn
0.50225345 0.99303001 0.37281837 1 6 Zn
0.68320465 0.66180117 0.38174288 2 7 O
0.18292203 0.66207001 0.38120083 2 8 O
0.67936976 0.32925196 0.38445129 2 9 O
0.18572788 0.32819352 0.38183109 2 10 O
0.68375658 0.99530931 0.38162894 2 11 O
0.18291147 0.99408296 0.38123256 2 12 O
0.22831819 0.16073804 0.34864856 1 13 Zn
0.42332781 0.15262194 0.34328492 2 14 O
0.73229561 0.82813673 0.34888157 1 15 Zn
0.92379826 0.82807784 0.34756819 2 16 O
0.23311081 0.82791650 0.34876661 1 17 Zn
0.42455279 0.82812421 0.34765995 2 18 O
0.73374345 0.49680344 0.34899417 1 19 Zn
0.92568399 0.49429521 0.34780844 2 20 O
0.22845710 0.49535323 0.34864372 1 21 Zn
0.42320421 0.50401846 0.34333925 2 22 O
0.73390094 0.16155131 0.34909033 1 23 Zn
0.92554011 0.16191249 0.34780508 2 24 O
0.49518377 0.15856951 0.27963599 1 25 Zn
0.99432565 0.82807276 0.28267780 1 26 Zn
0.49479897 0.82816861 0.28320602 1 27 Zn
0.99434208 0.49481541 0.28225649 1 28 Zn
0.49520058 0.49958915 0.27979665 1 29 Zn
0.99420010 0.16132719 0.28226774 1 30 Zn
0.18492773 0.16172815 0.28263488 2 31 O
0.68550940 0.82814509 0.28311578 2 32 O
0.18566896 0.82817391 0.28297327 2 33 O
0.68611287 0.49344453 0.28356999 2 34 O
0.18494405 0.49463193 0.28262684 2 35 O
0.68620316 0.16320582 0.28361072 2 36 O
0.24366181 0.99457026 0.25087085 1 37 Zn
0.43327783 0.99095026 0.25023626 2 38 O
0.74419894 0.66074801 0.25061596 1 39 Zn
0.93398875 0.66154002 0.25159721 2 40 O
0.24356903 0.66119403 0.25082723 1 41 Zn
0.43318806 0.66618257 0.25022727 2 42 O
0.74506956 0.32793183 0.24983374 1 43 Zn
0.93472435 0.32824568 0.25153603 2 44 O
0.24290851 0.32801771 0.25059818 1 45 Zn
0.43358582 0.32879443 0.25160521 2 46 O
0.74416293 0.99490989 0.25065935 1 47 Zn
0.93399818 0.99497867 0.25160320 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.50466032 0.33580788 0.44634269 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.6886 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.5905 -92227.0581 -92227.0747 0.1564 -3.4911
Dipole moment in unit cell = 0.0000 0.0000 11.7363 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005657 Ry/Bohr/e
siesta: 2 -92244.3694 -92227.0512 -92227.0599 1.3590 -3.3445
Dipole moment in unit cell = 0.0000 0.0000 1.3969 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e
siesta: 3 -92228.4275 -92227.1688 -92227.2676 0.0780 -3.4819
Dipole moment in unit cell = 0.0000 0.0000 1.9114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000921 Ry/Bohr/e
siesta: 4 -92228.3752 -92227.2550 -92227.2645 0.0388 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 1.7604 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000848 Ry/Bohr/e
siesta: 5 -92228.3725 -92227.2591 -92227.2736 0.0399 -3.5054
Dipole moment in unit cell = 0.0000 0.0000 0.7425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 6 -92228.3515 -92227.5919 -92227.6050 0.0572 -3.4029
Dipole moment in unit cell = 0.0000 0.0000 0.9006 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 7 -92228.3424 -92227.5911 -92227.6038 0.0278 -3.4119
Dipole moment in unit cell = 0.0000 0.0000 0.8772 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e
siesta: 8 -92228.3456 -92227.6795 -92227.6936 0.0232 -3.4094
Dipole moment in unit cell = 0.0000 0.0000 1.3625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e
siesta: 9 -92228.3277 -92228.0645 -92228.0792 0.0110 -3.4491
Dipole moment in unit cell = 0.0000 0.0000 1.4979 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e
siesta: 10 -92228.3261 -92228.0775 -92228.0912 0.0110 -3.4631
Dipole moment in unit cell = 0.0000 0.0000 1.2929 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e
siesta: 11 -92228.3232 -92228.2306 -92228.2451 0.0257 -3.4386
Dipole moment in unit cell = 0.0000 0.0000 1.3777 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e
siesta: 12 -92228.3212 -92228.2547 -92228.2670 0.0117 -3.4457
Dipole moment in unit cell = 0.0000 0.0000 1.3394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e
siesta: 13 -92228.3201 -92228.2896 -92228.3027 0.0096 -3.4442
Dipole moment in unit cell = 0.0000 0.0000 1.3801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e
siesta: 14 -92228.3192 -92228.2968 -92228.3100 0.0010 -3.4491
Dipole moment in unit cell = 0.0000 0.0000 1.3910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: 15 -92228.3189 -92228.3052 -92228.3189 0.0020 -3.4514
Dipole moment in unit cell = 0.0000 0.0000 1.3804 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e
siesta: 16 -92228.3189 -92228.3085 -92228.3224 0.0005 -3.4506
Dipole moment in unit cell = 0.0000 0.0000 1.3782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e
siesta: 17 -92228.3190 -92228.3131 -92228.3269 0.0002 -3.4500
Dipole moment in unit cell = 0.0000 0.0000 1.3836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e
siesta: E_KS(eV) = -92228.3138
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.460736 -4.435111 1.588296
----------------------------------------
Max 1.384292
Res 0.367453 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.193233 constrained
Stress-tensor-Voigt (kbar): -29.27 -39.99 -24.96 -0.03 -0.22 -0.13
(Free)E + p*V (eV/cell) -92168.7303
Target enthalpy (eV/cell) -92228.3276
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.211 0.449 0.218 1.978 1.981 1.970 1.981 1.970 0.007
0.003 0.001 0.003 0.008 0.232 0.181 0.227
2 11.234 0.463 0.219 1.978 1.979 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.186 0.225
3 11.223 0.461 0.217 1.978 1.982 1.970 1.980 1.970 0.007
0.003 0.001 0.003 0.008 0.235 0.181 0.226
4 11.277 0.267 0.385 1.972 1.975 1.953 1.974 1.971 0.010
0.006 0.003 0.004 0.011 0.260 0.244 0.241
5 11.211 0.449 0.218 1.978 1.981 1.970 1.981 1.970 0.007
0.003 0.001 0.003 0.008 0.232 0.181 0.227
6 11.233 0.465 0.217 1.979 1.980 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.184 0.225
13 11.211 0.351 0.240 1.982 1.972 1.976 1.983 1.971 0.003
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.197 0.343 0.237 1.983 1.973 1.976 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.240 0.242 0.226
17 11.193 0.335 0.241 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.241 0.223
19 11.210 0.367 0.227 1.982 1.973 1.975 1.981 1.972 0.003
0.006 0.007 0.004 0.005 0.234 0.242 0.229
21 11.210 0.349 0.241 1.982 1.972 1.976 1.983 1.971 0.003
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.211 0.368 0.227 1.982 1.974 1.975 1.981 1.972 0.003
0.006 0.007 0.004 0.005 0.234 0.242 0.229
25 11.193 0.315 0.264 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.244 0.230 0.232
26 11.189 0.338 0.242 1.980 1.974 1.977 1.980 1.974 0.005
0.004 0.006 0.005 0.006 0.237 0.229 0.232
27 11.179 0.328 0.247 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.188 0.335 0.245 1.980 1.974 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.238 0.228 0.232
29 11.192 0.314 0.264 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.244 0.230 0.232
30 11.188 0.335 0.244 1.980 1.974 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.238 0.228 0.232
37 11.162 0.324 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.230 0.229 0.225
39 11.174 0.338 0.237 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.228
41 11.161 0.323 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.230 0.229 0.224
43 11.173 0.334 0.238 1.981 1.975 1.975 1.980 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.232 0.228
45 11.166 0.328 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
47 11.174 0.339 0.236 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.227
49 11.161 0.303 0.257 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.236 0.229 0.226
50 11.167 0.318 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.227
51 11.160 0.303 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.229 0.226
52 11.167 0.315 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.227
53 11.171 0.316 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.228 0.226
54 11.167 0.318 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.227
61 11.155 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.154 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
65 11.154 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.155 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
69 11.155 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
71 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.207 0.478 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.785 1.881 -0.045 1.706 1.864 1.652 -0.084 -0.141 -0.079
0.008 0.006 0.006 0.006 0.006
8 6.787 1.881 -0.046 1.703 1.864 1.655 -0.083 -0.140 -0.078
0.008 0.006 0.006 0.007 0.006
9 6.699 1.894 -0.045 1.719 1.715 1.643 -0.083 -0.092 -0.080
0.006 0.005 0.006 0.006 0.006
10 6.781 1.888 -0.048 1.703 1.850 1.654 -0.082 -0.138 -0.078
0.008 0.006 0.006 0.007 0.006
11 6.784 1.881 -0.045 1.704 1.866 1.650 -0.084 -0.141 -0.078
0.008 0.006 0.006 0.006 0.006
12 6.786 1.882 -0.046 1.703 1.863 1.654 -0.083 -0.140 -0.078
0.008 0.006 0.006 0.007 0.006
14 6.796 1.868 -0.047 1.710 1.750 1.782 -0.090 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
16 6.821 1.868 -0.049 1.733 1.758 1.787 -0.097 -0.105 -0.111
0.009 0.006 0.005 0.008 0.007
18 6.821 1.868 -0.049 1.743 1.744 1.790 -0.097 -0.103 -0.111
0.009 0.006 0.006 0.009 0.007
20 6.818 1.869 -0.049 1.732 1.759 1.782 -0.096 -0.105 -0.110
0.009 0.006 0.005 0.008 0.007
22 6.794 1.868 -0.046 1.710 1.748 1.782 -0.090 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
24 6.818 1.869 -0.049 1.733 1.760 1.782 -0.096 -0.105 -0.110
0.009 0.006 0.005 0.008 0.007
31 6.828 1.860 -0.046 1.770 1.764 1.764 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
32 6.824 1.860 -0.046 1.767 1.762 1.764 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.828 1.859 -0.046 1.769 1.767 1.763 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.821 1.860 -0.045 1.774 1.752 1.763 -0.107 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
35 6.828 1.860 -0.046 1.770 1.764 1.764 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
36 6.820 1.860 -0.045 1.774 1.752 1.763 -0.107 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.844 1.857 -0.046 1.771 1.772 1.779 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.846 1.857 -0.047 1.772 1.772 1.780 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.840 1.857 -0.046 1.767 1.768 1.780 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.834 1.856 -0.045 1.754 1.775 1.778 -0.103 -0.111 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.838 1.856 -0.045 1.769 1.767 1.779 -0.106 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.838 1.856 -0.045 1.769 1.763 1.782 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.839 1.856 -0.045 1.769 1.767 1.779 -0.106 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.841 1.856 -0.046 1.773 1.764 1.781 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.840 1.856 -0.045 1.770 1.766 1.779 -0.107 -0.108 -0.109
0.008 0.007 0.007 0.008 0.006
60 6.838 1.856 -0.045 1.769 1.763 1.782 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.768 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.858 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.768 1.785 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.858 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.858 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.692 1.868 0.004 0.074 0.400 0.182 -0.001 0.045 0.005
0.009 0.020 0.029 0.038 0.018
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
1.00430788 0.66121846 0.37057181 1 1 Zn
0.50395696 0.66256228 0.37235566 1 2 Zn
1.00898762 0.32760862 0.37076422 1 3 Zn
0.49757766 0.32890638 0.35841073 1 4 Zn
1.00384206 0.99390339 0.37057114 1 5 Zn
0.50490569 0.99502986 0.37224796 1 6 Zn
0.68352338 0.66122524 0.38466132 2 7 O
0.18425671 0.66071934 0.38369961 2 8 O
0.67667296 0.32841290 0.38778463 2 9 O
0.18790769 0.32672983 0.38457522 2 10 O
0.68444954 0.99391615 0.38443335 2 11 O
0.18447732 0.99297646 0.38370131 2 12 O
0.22627105 0.15928792 0.35012537 1 13 Zn
0.42288700 0.15272944 0.34305505 2 14 O
0.73267264 0.82723343 0.35042887 1 15 Zn
0.91976140 0.82645026 0.34776468 2 16 O
0.23338519 0.82689190 0.35025627 1 17 Zn
0.42016254 0.82692532 0.34777867 2 18 O
0.73249445 0.49468513 0.35071240 1 19 Zn
0.92314912 0.49260855 0.34815349 2 20 O
0.22654473 0.49486342 0.35008228 1 21 Zn
0.42313168 0.50039101 0.34305397 2 22 O
0.73290644 0.16258724 0.35089165 1 23 Zn
0.92288361 0.16026873 0.34815276 2 24 O
0.49589141 0.15696726 0.27998087 1 25 Zn
0.99383897 0.82722748 0.28393916 1 26 Zn
0.49568676 0.82733946 0.28475567 1 27 Zn
0.99347839 0.49406829 0.28330230 1 28 Zn
0.49593677 0.50008331 0.28037048 1 29 Zn
0.99315000 0.16039818 0.28330956 1 30 Zn
0.18608467 0.16036242 0.28355997 2 31 O
0.68644715 0.82684866 0.28424718 2 32 O
0.18723195 0.82689629 0.28412039 2 33 O
0.68783654 0.49195580 0.28470834 2 34 O
0.18604358 0.49322770 0.28351043 2 35 O
0.68780611 0.16227768 0.28479846 2 36 O
0.24481035 0.99354341 0.25123672 1 37 Zn
0.43423887 0.98832154 0.25018273 2 38 O
0.74555459 0.65926166 0.25100129 1 39 Zn
0.93538335 0.66029826 0.25199241 2 40 O
0.24469443 0.66030031 0.25118133 1 41 Zn
0.43405132 0.66714500 0.25006668 2 42 O
0.74639535 0.32709841 0.24987115 1 43 Zn
0.93658331 0.32691989 0.25188071 2 44 O
0.24431590 0.32728540 0.25089934 1 45 Zn
0.43417634 0.32790257 0.25167881 2 46 O
0.74549708 0.99439483 0.25105513 1 47 Zn
0.93538739 0.99367739 0.25200209 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.51258800 0.33598094 0.44603718 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8319 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.6874 -92227.2215 -92227.2352 0.1201 -3.5595
Dipole moment in unit cell = 0.0000 0.0000 5.9269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002857 Ry/Bohr/e
siesta: 2 -92233.8109 -92227.5982 -92227.6066 1.3205 -4.1563
Dipole moment in unit cell = 0.0000 0.0000 1.3096 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000631 Ry/Bohr/e
siesta: 3 -92228.4956 -92227.3954 -92227.4735 0.0451 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 1.5779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e
siesta: 4 -92228.4662 -92227.4999 -92227.5092 0.0415 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 1.4975 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e
siesta: 5 -92228.4628 -92227.4943 -92227.5081 0.0390 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.3649 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000176 Ry/Bohr/e
siesta: 6 -92228.4709 -92227.7789 -92227.7914 0.0702 -3.4366
Dipole moment in unit cell = 0.0000 0.0000 0.2979 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e
siesta: 7 -92228.4771 -92227.7828 -92227.7929 0.0773 -3.4373
Dipole moment in unit cell = 0.0000 0.0000 0.4478 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: 8 -92228.4666 -92227.8678 -92227.8777 0.0531 -3.4338
Dipole moment in unit cell = 0.0000 0.0000 1.2632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000609 Ry/Bohr/e
siesta: 9 -92228.4391 -92228.1879 -92228.1988 0.0223 -3.4934
Dipole moment in unit cell = 0.0000 0.0000 1.3975 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e
siesta: 10 -92228.4394 -92228.2029 -92228.2157 0.0326 -3.5074
Dipole moment in unit cell = 0.0000 0.0000 1.2180 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000587 Ry/Bohr/e
siesta: 11 -92228.4312 -92228.3452 -92228.3583 0.0113 -3.4847
Dipole moment in unit cell = 0.0000 0.0000 1.1770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e
siesta: 12 -92228.4314 -92228.3669 -92228.3775 0.0149 -3.4803
Dipole moment in unit cell = 0.0000 0.0000 1.0930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e
siesta: 13 -92228.4305 -92228.3985 -92228.4090 0.0139 -3.4740
Dipole moment in unit cell = 0.0000 0.0000 1.1661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 14 -92228.4293 -92228.4054 -92228.4161 0.0022 -3.4801
Dipole moment in unit cell = 0.0000 0.0000 1.1480 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e
siesta: 15 -92228.4296 -92228.4083 -92228.4194 0.0060 -3.4790
Dipole moment in unit cell = 0.0000 0.0000 1.1753 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 16 -92228.4290 -92228.4169 -92228.4279 0.0008 -3.4821
Dipole moment in unit cell = 0.0000 0.0000 1.1766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e
siesta: 17 -92228.4290 -92228.4176 -92228.4287 0.0008 -3.4823
Dipole moment in unit cell = 0.0000 0.0000 1.1731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: 18 -92228.4290 -92228.4214 -92228.4326 0.0005 -3.4820
Dipole moment in unit cell = 0.0000 0.0000 1.1729 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: 19 -92228.4290 -92228.4220 -92228.4332 0.0005 -3.4819
Dipole moment in unit cell = 0.0000 0.0000 1.1693 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 20 -92228.4289 -92228.4287 -92228.4399 0.0002 -3.4815
Dipole moment in unit cell = 0.0000 0.0000 1.1735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: E_KS(eV) = -92228.4262
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.813018 -3.166474 -0.198896
----------------------------------------
Max 1.408214
Res 0.403872 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.408214 constrained
Stress-tensor-Voigt (kbar): -28.38 -36.41 -22.35 0.59 -0.13 0.40
(Free)E + p*V (eV/cell) -92173.3211
Target enthalpy (eV/cell) -92228.4374
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.226 0.461 0.219 1.977 1.983 1.971 1.979 1.971 0.007
0.003 0.001 0.003 0.009 0.234 0.183 0.226
2 11.250 0.478 0.218 1.978 1.981 1.973 1.977 1.970 0.007
0.003 0.002 0.004 0.009 0.239 0.187 0.224
3 11.244 0.477 0.218 1.977 1.983 1.971 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.184 0.226
4 11.269 0.266 0.388 1.971 1.975 1.954 1.974 1.971 0.010
0.006 0.003 0.004 0.011 0.262 0.239 0.236
5 11.226 0.462 0.218 1.977 1.983 1.971 1.979 1.971 0.007
0.003 0.001 0.003 0.009 0.234 0.182 0.226
6 11.247 0.478 0.217 1.979 1.981 1.973 1.976 1.970 0.007
0.003 0.002 0.004 0.008 0.238 0.186 0.223
13 11.225 0.359 0.242 1.983 1.972 1.976 1.983 1.970 0.002
0.007 0.007 0.003 0.005 0.246 0.245 0.225
15 11.200 0.343 0.239 1.983 1.973 1.976 1.982 1.970 0.003
0.006 0.007 0.004 0.005 0.240 0.241 0.229
17 11.194 0.332 0.244 1.983 1.973 1.976 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.227
19 11.222 0.382 0.222 1.982 1.974 1.975 1.981 1.972 0.003
0.007 0.007 0.005 0.005 0.232 0.242 0.231
21 11.225 0.359 0.242 1.983 1.972 1.976 1.983 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.245 0.224
23 11.220 0.382 0.221 1.982 1.974 1.975 1.981 1.972 0.003
0.007 0.007 0.005 0.005 0.232 0.242 0.231
25 11.200 0.326 0.259 1.978 1.974 1.977 1.980 1.974 0.006
0.004 0.005 0.004 0.007 0.245 0.230 0.232
26 11.197 0.345 0.240 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.005 0.006 0.238 0.229 0.233
27 11.186 0.332 0.246 1.980 1.973 1.978 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.231 0.231
28 11.194 0.340 0.242 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.229 0.232
29 11.200 0.325 0.259 1.978 1.974 1.977 1.979 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.230 0.232
30 11.194 0.340 0.242 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.229 0.232
37 11.168 0.340 0.234 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.229 0.224
39 11.184 0.357 0.227 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.228
41 11.168 0.339 0.234 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.229 0.224
43 11.184 0.354 0.229 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.005 0.228 0.233 0.228
45 11.171 0.343 0.233 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
47 11.184 0.359 0.225 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.228
49 11.160 0.304 0.256 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.236 0.229 0.225
50 11.167 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
51 11.157 0.302 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.235 0.229 0.225
52 11.167 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
53 11.171 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.228 0.226
54 11.167 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
61 11.155 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.155 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.154 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.230
69 11.156 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.155 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.207 0.478 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.771 1.890 -0.047 1.704 1.851 1.640 -0.084 -0.139 -0.074
0.007 0.006 0.006 0.007 0.005
8 6.774 1.889 -0.048 1.698 1.849 1.647 -0.082 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.686 1.889 -0.042 1.718 1.691 1.650 -0.082 -0.084 -0.082
0.006 0.004 0.006 0.006 0.006
10 6.767 1.898 -0.051 1.699 1.834 1.646 -0.081 -0.134 -0.076
0.007 0.006 0.007 0.007 0.005
11 6.771 1.889 -0.047 1.701 1.855 1.639 -0.084 -0.139 -0.074
0.007 0.006 0.006 0.007 0.005
12 6.772 1.889 -0.047 1.697 1.849 1.646 -0.081 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.794 1.870 -0.047 1.707 1.751 1.779 -0.089 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
16 6.819 1.868 -0.050 1.736 1.767 1.773 -0.098 -0.105 -0.108
0.009 0.006 0.005 0.009 0.007
18 6.814 1.868 -0.048 1.744 1.751 1.772 -0.099 -0.103 -0.107
0.009 0.006 0.005 0.009 0.007
20 6.812 1.869 -0.049 1.731 1.766 1.769 -0.096 -0.105 -0.108
0.008 0.006 0.005 0.008 0.007
22 6.797 1.870 -0.048 1.707 1.752 1.782 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.813 1.869 -0.049 1.732 1.766 1.769 -0.097 -0.105 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.816 1.860 -0.045 1.769 1.751 1.762 -0.104 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
32 6.815 1.861 -0.045 1.766 1.754 1.760 -0.105 -0.107 -0.103
0.008 0.006 0.006 0.008 0.006
33 6.818 1.860 -0.045 1.767 1.757 1.760 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
34 6.811 1.861 -0.044 1.774 1.740 1.762 -0.106 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.818 1.860 -0.045 1.769 1.752 1.763 -0.105 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
36 6.810 1.861 -0.044 1.773 1.739 1.762 -0.106 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
38 6.840 1.857 -0.046 1.772 1.767 1.775 -0.107 -0.107 -0.108
0.008 0.007 0.007 0.009 0.006
40 6.834 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.842 1.857 -0.046 1.774 1.767 1.777 -0.107 -0.107 -0.109
0.008 0.007 0.007 0.009 0.006
44 6.837 1.858 -0.046 1.767 1.765 1.779 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.856 -0.044 1.753 1.775 1.774 -0.103 -0.110 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.834 1.857 -0.045 1.767 1.764 1.776 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.836 1.856 -0.044 1.767 1.766 1.778 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.856 -0.044 1.767 1.760 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
57 6.836 1.856 -0.044 1.767 1.765 1.778 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.839 1.856 -0.046 1.773 1.761 1.781 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.837 1.856 -0.045 1.769 1.765 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
60 6.835 1.856 -0.045 1.767 1.760 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.845 1.858 -0.047 1.768 1.786 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.671 1.859 0.004 0.075 0.364 0.189 -0.000 0.043 0.011
0.011 0.021 0.033 0.042 0.020
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
1.00385635 0.66138383 0.37069944 1 1 Zn
0.50346104 0.66300468 0.37245683 1 2 Zn
1.00816698 0.32775040 0.37087273 1 3 Zn
0.49786291 0.32875336 0.35845127 1 4 Zn
1.00344573 0.99403625 0.37070046 1 5 Zn
0.50435509 0.99461469 0.37236638 1 6 Zn
0.68345721 0.66134480 0.38405545 2 7 O
0.18397963 0.66099974 0.38318086 2 8 O
0.67723282 0.32858709 0.38709263 2 9 O
0.18745516 0.32703369 0.38400554 2 10 O
0.68430568 0.99420537 0.38385115 2 11 O
0.18415225 0.99320617 0.38318880 2 12 O
0.22669604 0.15958897 0.34981878 1 13 Zn
0.42297851 0.15270712 0.34310277 2 14 O
0.73259437 0.82742095 0.35010765 1 15 Zn
0.92059945 0.82678814 0.34772389 2 16 O
0.23332823 0.82710460 0.34994702 1 17 Zn
0.42107396 0.82717421 0.34775402 2 18 O
0.73275374 0.49512489 0.35035570 1 19 Zn
0.92367536 0.49295870 0.34808186 2 20 O
0.22694174 0.49496511 0.34978364 1 21 Zn
0.42314674 0.50114407 0.34311320 2 22 O
0.73311290 0.16237218 0.35051769 1 23 Zn
0.92343510 0.16060998 0.34808058 2 24 O
0.49574450 0.15729989 0.27990927 1 25 Zn
0.99394001 0.82740296 0.28367730 1 26 Zn
0.49550246 0.82751159 0.28443397 1 27 Zn
0.99365769 0.49422339 0.28308519 1 28 Zn
0.49578394 0.49998073 0.28025136 1 29 Zn
0.99336800 0.16059104 0.28309328 1 30 Zn
0.18584449 0.16064595 0.28336792 2 31 O
0.68625247 0.82711780 0.28401230 2 32 O
0.18690747 0.82716153 0.28388225 2 33 O
0.68747870 0.49226486 0.28447202 2 34 O
0.18581532 0.49351922 0.28332700 2 35 O
0.68747334 0.16247037 0.28455189 2 36 O
0.24457191 0.99375658 0.25116076 1 37 Zn
0.43403936 0.98886726 0.25019385 2 38 O
0.74527315 0.65957023 0.25092129 1 39 Zn
0.93509383 0.66055605 0.25191036 2 40 O
0.24446080 0.66048585 0.25110782 1 41 Zn
0.43387211 0.66694520 0.25010002 2 42 O
0.74612011 0.32727143 0.24986338 1 43 Zn
0.93619739 0.32719512 0.25180915 2 44 O
0.24402372 0.32743742 0.25083682 1 45 Zn
0.43405375 0.32808772 0.25166353 2 46 O
0.74522011 0.99450176 0.25097297 1 47 Zn
0.93509899 0.99394754 0.25191928 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.51094221 0.33594501 0.44610060 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.3949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.4510 -92228.6580 -92228.6692 0.0575 -3.4943
Dipole moment in unit cell = -0.0000 -0.0000 -2.8045 D
Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 2 -92229.3397 -92228.3111 -92228.3268 0.1897 -3.7434
Dipole moment in unit cell = 0.0000 0.0000 0.9728 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e
siesta: 3 -92228.4475 -92228.6344 -92228.6430 0.0202 -3.4517
Dipole moment in unit cell = 0.0000 0.0000 1.1785 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e
siesta: 4 -92228.4444 -92228.6430 -92228.6542 0.0170 -3.4680
Dipole moment in unit cell = 0.0000 0.0000 1.0055 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e
siesta: 5 -92228.4462 -92228.6142 -92228.6271 0.0249 -3.4559
Dipole moment in unit cell = 0.0000 0.0000 1.2296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e
siesta: 6 -92228.4429 -92228.5720 -92228.5829 0.0128 -3.4758
Dipole moment in unit cell = 0.0000 0.0000 1.3998 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e
siesta: 7 -92228.4415 -92228.5507 -92228.5615 0.0111 -3.4914
Dipole moment in unit cell = 0.0000 0.0000 1.2503 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e
siesta: 8 -92228.4410 -92228.4722 -92228.4841 0.0029 -3.4770
Dipole moment in unit cell = 0.0000 0.0000 1.1954 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e
siesta: 9 -92228.4411 -92228.4680 -92228.4797 0.0026 -3.4718
Dipole moment in unit cell = 0.0000 0.0000 1.2210 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 10 -92228.4405 -92228.4437 -92228.4553 0.0025 -3.4755
Dipole moment in unit cell = 0.0000 0.0000 1.2242 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000590 Ry/Bohr/e
siesta: 11 -92228.4405 -92228.4434 -92228.4552 0.0031 -3.4758
Dipole moment in unit cell = 0.0000 0.0000 1.2165 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000586 Ry/Bohr/e
siesta: 12 -92228.4404 -92228.4398 -92228.4517 0.0007 -3.4747
Dipole moment in unit cell = 0.0000 0.0000 1.2129 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: 13 -92228.4405 -92228.4399 -92228.4516 0.0002 -3.4742
Dipole moment in unit cell = 0.0000 0.0000 1.2136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: E_KS(eV) = -92228.4399
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.209565 -3.417644 -0.419722
----------------------------------------
Max 1.383799
Res 0.391257 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.368261 constrained
Stress-tensor-Voigt (kbar): -28.52 -37.15 -22.84 0.46 -0.14 0.29
(Free)E + p*V (eV/cell) -92172.4651
Target enthalpy (eV/cell) -92228.4516
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.223 0.459 0.219 1.977 1.982 1.971 1.979 1.971 0.007
0.003 0.001 0.003 0.008 0.233 0.182 0.226
2 11.246 0.475 0.218 1.978 1.980 1.973 1.977 1.970 0.007
0.003 0.002 0.004 0.008 0.239 0.187 0.224
3 11.239 0.473 0.218 1.977 1.983 1.971 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.236 0.183 0.226
4 11.271 0.266 0.387 1.971 1.975 1.954 1.974 1.971 0.010
0.006 0.003 0.004 0.011 0.262 0.240 0.237
5 11.223 0.459 0.218 1.977 1.982 1.971 1.979 1.971 0.007
0.003 0.001 0.003 0.009 0.233 0.182 0.226
6 11.243 0.476 0.217 1.979 1.981 1.973 1.977 1.970 0.007
0.003 0.002 0.004 0.008 0.238 0.186 0.224
13 11.222 0.358 0.241 1.982 1.972 1.976 1.983 1.971 0.003
0.007 0.007 0.003 0.005 0.245 0.245 0.224
15 11.199 0.343 0.238 1.983 1.973 1.976 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.240 0.241 0.228
17 11.194 0.333 0.244 1.983 1.973 1.976 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.241 0.241 0.226
19 11.219 0.379 0.223 1.982 1.974 1.975 1.981 1.972 0.003
0.007 0.007 0.005 0.005 0.233 0.242 0.231
21 11.222 0.357 0.242 1.983 1.972 1.976 1.983 1.971 0.003
0.007 0.007 0.003 0.005 0.245 0.245 0.224
23 11.218 0.379 0.222 1.982 1.974 1.975 1.981 1.972 0.003
0.007 0.007 0.005 0.005 0.233 0.242 0.231
25 11.199 0.323 0.260 1.978 1.974 1.977 1.980 1.974 0.006
0.004 0.005 0.004 0.007 0.245 0.230 0.232
26 11.195 0.344 0.240 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.005 0.006 0.238 0.229 0.233
27 11.185 0.331 0.246 1.980 1.974 1.978 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.230 0.231
28 11.193 0.339 0.243 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.229 0.232
29 11.198 0.323 0.260 1.978 1.974 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.230 0.232
30 11.192 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.229 0.232
37 11.167 0.336 0.235 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.229 0.224
39 11.182 0.353 0.229 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.228
41 11.167 0.336 0.236 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.229 0.224
43 11.182 0.350 0.231 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.228
45 11.170 0.340 0.234 1.980 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
47 11.182 0.355 0.227 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.227
49 11.160 0.304 0.257 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.236 0.229 0.225
50 11.167 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
51 11.158 0.302 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.235 0.229 0.225
52 11.167 0.318 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
53 11.171 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.228 0.226
54 11.167 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
61 11.155 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.154 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.154 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.230
69 11.155 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.155 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
76 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.207 0.478 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.888 -0.047 1.704 1.854 1.642 -0.084 -0.139 -0.075
0.007 0.006 0.006 0.007 0.005
8 6.777 1.888 -0.047 1.700 1.852 1.648 -0.082 -0.138 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.689 1.890 -0.042 1.718 1.696 1.648 -0.082 -0.086 -0.081
0.006 0.005 0.006 0.006 0.006
10 6.770 1.896 -0.050 1.700 1.838 1.647 -0.081 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
11 6.774 1.887 -0.047 1.701 1.857 1.641 -0.084 -0.140 -0.075
0.007 0.006 0.006 0.006 0.005
12 6.775 1.888 -0.047 1.698 1.852 1.648 -0.082 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.794 1.870 -0.047 1.707 1.751 1.780 -0.089 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
16 6.820 1.868 -0.050 1.736 1.765 1.776 -0.098 -0.105 -0.108
0.009 0.006 0.005 0.009 0.007
18 6.815 1.868 -0.048 1.743 1.750 1.776 -0.099 -0.103 -0.108
0.009 0.006 0.005 0.009 0.007
20 6.813 1.869 -0.049 1.731 1.764 1.772 -0.096 -0.105 -0.109
0.008 0.006 0.005 0.008 0.007
22 6.796 1.870 -0.048 1.708 1.751 1.782 -0.089 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.814 1.869 -0.049 1.732 1.765 1.772 -0.097 -0.105 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.818 1.860 -0.045 1.769 1.754 1.762 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
32 6.817 1.861 -0.045 1.766 1.756 1.761 -0.105 -0.108 -0.103
0.008 0.006 0.006 0.008 0.006
33 6.820 1.860 -0.045 1.768 1.759 1.761 -0.105 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.813 1.861 -0.044 1.774 1.742 1.763 -0.106 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.820 1.860 -0.045 1.770 1.755 1.763 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
36 6.812 1.861 -0.044 1.773 1.742 1.762 -0.106 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
38 6.841 1.857 -0.046 1.772 1.768 1.776 -0.107 -0.107 -0.109
0.008 0.007 0.007 0.009 0.006
40 6.835 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.843 1.857 -0.046 1.774 1.768 1.777 -0.107 -0.107 -0.109
0.008 0.007 0.007 0.009 0.006
44 6.837 1.857 -0.046 1.767 1.765 1.779 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.831 1.856 -0.044 1.754 1.775 1.775 -0.103 -0.110 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.835 1.857 -0.045 1.767 1.765 1.776 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.836 1.856 -0.044 1.767 1.766 1.778 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.856 -0.045 1.768 1.761 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.837 1.856 -0.044 1.768 1.766 1.778 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.840 1.856 -0.046 1.773 1.762 1.781 -0.108 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.838 1.856 -0.045 1.769 1.765 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
60 6.836 1.856 -0.045 1.768 1.761 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.047 1.767 1.781 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.845 1.858 -0.047 1.768 1.785 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.676 1.861 0.004 0.074 0.371 0.188 -0.001 0.044 0.010
0.011 0.021 0.032 0.041 0.019
mulliken: Qtot = 867.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0478
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
1.00614128 0.66117293 0.37054934 1 1 Zn
0.50515393 0.66064410 0.37244639 1 2 Zn
1.00930650 0.32700373 0.37071465 1 3 Zn
0.49711035 0.32736041 0.35904168 1 4 Zn
1.00603473 0.99279705 0.37058251 1 5 Zn
0.50578909 0.99519691 0.37226800 1 6 Zn
0.68282234 0.65995302 0.38595380 2 7 O
0.18362751 0.65999780 0.38490694 2 8 O
0.66989034 0.32813590 0.38978028 2 9 O
0.18862567 0.32632945 0.38577482 2 10 O
0.68395041 0.99439879 0.38563374 2 11 O
0.18356012 0.99267073 0.38486601 2 12 O
0.22686775 0.15898113 0.35062432 1 13 Zn
0.42357042 0.15295740 0.34322477 2 14 O
0.73243003 0.82727805 0.35132043 1 15 Zn
0.92178253 0.82625716 0.34782946 2 16 O
0.23299058 0.82695004 0.35098912 1 17 Zn
0.42291107 0.82723270 0.34809120 2 18 O
0.73275228 0.49414597 0.35189857 1 19 Zn
0.92376889 0.49159282 0.34824459 2 20 O
0.22700550 0.49456685 0.35059087 1 21 Zn
0.42358726 0.50086907 0.34321204 2 22 O
0.73292510 0.16168213 0.35219703 1 23 Zn
0.92372207 0.16106905 0.34824680 2 24 O
0.49526501 0.15583872 0.27982639 1 25 Zn
0.99432604 0.82709046 0.28420382 1 26 Zn
0.49470958 0.82747606 0.28518875 1 27 Zn
0.99363088 0.49386113 0.28382334 1 28 Zn
0.49532068 0.50038585 0.28005130 1 29 Zn
0.99349570 0.16016299 0.28382792 1 30 Zn
0.18540895 0.16005425 0.28437972 2 31 O
0.68667577 0.82635515 0.28495143 2 32 O
0.18634854 0.82641933 0.28493579 2 33 O
0.68776523 0.49131523 0.28549864 2 34 O
0.18542287 0.49285790 0.28436516 2 35 O
0.68781321 0.16209354 0.28559392 2 36 O
0.24418823 0.99323594 0.25149872 1 37 Zn
0.43573156 0.98792557 0.25059479 2 38 O
0.74478298 0.65980874 0.25143851 1 39 Zn
0.93644954 0.66014613 0.25206924 2 40 O
0.24404839 0.66063821 0.25145114 1 41 Zn
0.43539415 0.66675732 0.25044906 2 42 O
0.74542836 0.32696973 0.25013596 1 43 Zn
0.93738067 0.32657751 0.25191337 2 44 O
0.24429577 0.32701372 0.25126271 1 45 Zn
0.43571844 0.32789779 0.25165925 2 46 O
0.74467031 0.99396049 0.25150749 1 47 Zn
0.93640395 0.99296921 0.25207088 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.52055759 0.33598910 0.44503803 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.4486 D
Electric field for dipole correction = 0.000000 0.000000 0.000216 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.1416 -92228.2358 -92228.2475 0.0995 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 18.1885 D
Electric field for dipole correction = -0.000000 -0.000000 -0.008766 Ry/Bohr/e
siesta: 2 -92271.8676 -92226.9343 -92226.9428 2.2956 -2.3921
Dipole moment in unit cell = -0.0000 -0.0000 -0.1254 D
Electric field for dipole correction = 0.000000 0.000000 0.000060 Ry/Bohr/e
siesta: 3 -92229.0783 -92228.2479 -92228.2690 0.0943 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 1.1843 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e
siesta: 4 -92228.9165 -92228.2867 -92228.2952 0.0651 -3.5054
Dipole moment in unit cell = 0.0000 0.0000 1.0593 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e
siesta: 5 -92228.9161 -92228.2998 -92228.3083 0.0637 -3.4993
Dipole moment in unit cell = 0.0000 0.0000 0.9747 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 6 -92228.8700 -92228.5405 -92228.5489 0.0534 -3.4634
Dipole moment in unit cell = 0.0000 0.0000 1.0552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 7 -92228.8683 -92228.5332 -92228.5448 0.0538 -3.4693
Dipole moment in unit cell = 0.0000 0.0000 0.6757 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 8 -92228.8692 -92228.6679 -92228.6796 0.0345 -3.4658
Dipole moment in unit cell = 0.0000 0.0000 1.1474 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e
siesta: 9 -92228.8635 -92228.7799 -92228.7891 0.0143 -3.5004
Dipole moment in unit cell = 0.0000 0.0000 0.9861 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 10 -92228.8641 -92228.7917 -92228.8011 0.0221 -3.4904
Dipole moment in unit cell = 0.0000 0.0000 1.0782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e
siesta: 11 -92228.8587 -92228.8459 -92228.8551 0.0046 -3.4824
Dipole moment in unit cell = 0.0000 0.0000 1.0914 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e
siesta: 12 -92228.8586 -92228.8468 -92228.8564 0.0048 -3.4827
Dipole moment in unit cell = 0.0000 0.0000 1.0953 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000528 Ry/Bohr/e
siesta: 13 -92228.8579 -92228.8586 -92228.8682 0.0030 -3.4814
Dipole moment in unit cell = 0.0000 0.0000 1.1046 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e
siesta: 14 -92228.8578 -92228.8583 -92228.8678 0.0023 -3.4820
Dipole moment in unit cell = 0.0000 0.0000 1.1116 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e
siesta: 15 -92228.8578 -92228.8587 -92228.8683 0.0004 -3.4830
Dipole moment in unit cell = 0.0000 0.0000 1.1097 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: E_KS(eV) = -92228.8586
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.753426 -2.557385 0.661132
----------------------------------------
Max 1.385699
Res 0.384176 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.334743 constrained
Stress-tensor-Voigt (kbar): -27.44 -35.56 -21.43 0.34 -0.49 -0.21
(Free)E + p*V (eV/cell) -92175.4702
Target enthalpy (eV/cell) -92228.8682
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.460 0.223 1.978 1.983 1.971 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.185 0.226
2 11.244 0.471 0.222 1.979 1.980 1.973 1.975 1.970 0.007
0.003 0.002 0.004 0.008 0.239 0.188 0.222
3 11.248 0.477 0.219 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.184 0.227
4 11.251 0.254 0.393 1.972 1.974 1.954 1.972 1.971 0.010
0.006 0.003 0.005 0.011 0.264 0.233 0.230
5 11.228 0.459 0.223 1.978 1.983 1.971 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.184 0.225
6 11.241 0.471 0.221 1.979 1.981 1.973 1.976 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.186 0.222
13 11.229 0.365 0.240 1.983 1.972 1.975 1.983 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.245 0.224
15 11.208 0.360 0.231 1.983 1.973 1.976 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.227
17 11.204 0.346 0.239 1.983 1.973 1.976 1.982 1.972 0.002
0.006 0.007 0.004 0.005 0.242 0.241 0.227
19 11.227 0.398 0.216 1.982 1.975 1.975 1.981 1.973 0.003
0.007 0.007 0.005 0.005 0.228 0.242 0.231
21 11.230 0.365 0.240 1.983 1.972 1.975 1.983 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.245 0.224
23 11.227 0.398 0.215 1.982 1.975 1.975 1.981 1.972 0.003
0.007 0.007 0.005 0.005 0.228 0.242 0.231
25 11.199 0.325 0.260 1.978 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.229 0.233
26 11.193 0.338 0.244 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.005 0.006 0.239 0.229 0.232
27 11.182 0.327 0.249 1.981 1.973 1.977 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.231 0.230
28 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.240 0.228 0.232
29 11.197 0.323 0.261 1.978 1.974 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.229 0.232
30 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.240 0.228 0.232
37 11.178 0.357 0.225 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.223
39 11.192 0.372 0.219 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.228
41 11.177 0.356 0.226 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.223
43 11.191 0.369 0.221 1.982 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.233 0.228
45 11.181 0.360 0.224 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.224
47 11.193 0.375 0.217 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.227
49 11.162 0.307 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.226
50 11.167 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
51 11.159 0.305 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.235 0.228 0.225
52 11.167 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.227
53 11.170 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.228 0.226
54 11.167 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.155 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.155 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
67 11.156 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
69 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.192 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.208 0.478 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.892 -0.048 1.701 1.850 1.642 -0.085 -0.139 -0.073
0.007 0.006 0.006 0.007 0.005
8 6.770 1.892 -0.048 1.700 1.842 1.645 -0.082 -0.136 -0.074
0.007 0.006 0.007 0.007 0.005
9 6.688 1.880 -0.039 1.728 1.682 1.658 -0.085 -0.080 -0.084
0.006 0.004 0.006 0.006 0.006
10 6.760 1.900 -0.051 1.697 1.828 1.644 -0.080 -0.134 -0.076
0.007 0.006 0.007 0.007 0.005
11 6.772 1.891 -0.048 1.697 1.854 1.644 -0.084 -0.140 -0.074
0.007 0.006 0.006 0.007 0.005
12 6.771 1.892 -0.048 1.700 1.842 1.645 -0.082 -0.136 -0.074
0.007 0.006 0.007 0.007 0.005
14 6.797 1.870 -0.048 1.706 1.754 1.782 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
16 6.818 1.869 -0.050 1.732 1.767 1.775 -0.098 -0.105 -0.109
0.009 0.007 0.005 0.009 0.007
18 6.813 1.868 -0.048 1.740 1.750 1.776 -0.099 -0.102 -0.109
0.009 0.006 0.005 0.008 0.007
20 6.811 1.870 -0.050 1.732 1.767 1.766 -0.097 -0.105 -0.108
0.008 0.007 0.005 0.008 0.007
22 6.796 1.870 -0.048 1.706 1.752 1.782 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.811 1.870 -0.050 1.732 1.767 1.766 -0.097 -0.105 -0.108
0.008 0.007 0.005 0.008 0.007
31 6.815 1.861 -0.045 1.770 1.749 1.762 -0.105 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
32 6.813 1.861 -0.045 1.764 1.749 1.764 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.818 1.861 -0.045 1.769 1.754 1.762 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
34 6.805 1.861 -0.044 1.771 1.731 1.764 -0.105 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.816 1.861 -0.045 1.770 1.749 1.763 -0.105 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
36 6.803 1.862 -0.043 1.770 1.731 1.763 -0.105 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
38 6.840 1.858 -0.046 1.768 1.768 1.778 -0.105 -0.107 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.830 1.858 -0.045 1.765 1.761 1.775 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.842 1.858 -0.046 1.770 1.768 1.779 -0.105 -0.107 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.832 1.858 -0.045 1.765 1.760 1.778 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.829 1.857 -0.044 1.750 1.775 1.775 -0.102 -0.110 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.830 1.858 -0.045 1.765 1.761 1.775 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.834 1.856 -0.044 1.767 1.762 1.778 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.856 -0.044 1.767 1.758 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.835 1.856 -0.044 1.767 1.762 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.857 -0.046 1.773 1.759 1.782 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.835 1.856 -0.045 1.768 1.762 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.856 -0.044 1.767 1.758 1.781 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.767 1.785 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.659 1.836 0.004 0.082 0.335 0.193 0.002 0.043 0.020
0.014 0.025 0.037 0.046 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
1.00842622 0.66096203 0.37039925 1 1 Zn
0.50684682 0.65828352 0.37243594 1 2 Zn
1.01044602 0.32625707 0.37055656 1 3 Zn
0.49635779 0.32596745 0.35963210 1 4 Zn
1.00862374 0.99155786 0.37046456 1 5 Zn
0.50722309 0.99577913 0.37216962 1 6 Zn
0.68218747 0.65856124 0.38785214 2 7 O
0.18327540 0.65899586 0.38663301 2 8 O
0.66254787 0.32768471 0.39246793 2 9 O
0.18979618 0.32562521 0.38754410 2 10 O
0.68359514 0.99459220 0.38741633 2 11 O
0.18296799 0.99213529 0.38654322 2 12 O
0.22703946 0.15837329 0.35142985 1 13 Zn
0.42416233 0.15320767 0.34334676 2 14 O
0.73226568 0.82713515 0.35253320 1 15 Zn
0.92296561 0.82572619 0.34793503 2 16 O
0.23265292 0.82679547 0.35203121 1 17 Zn
0.42474818 0.82729119 0.34842838 2 18 O
0.73275082 0.49316705 0.35344144 1 19 Zn
0.92386241 0.49022695 0.34840733 2 20 O
0.22706926 0.49416859 0.35139810 1 21 Zn
0.42402779 0.50059406 0.34331089 2 22 O
0.73273730 0.16099207 0.35387637 1 23 Zn
0.92400904 0.16152813 0.34841301 2 24 O
0.49478552 0.15437755 0.27974350 1 25 Zn
0.99471208 0.82677796 0.28473034 1 26 Zn
0.49391670 0.82744053 0.28594353 1 27 Zn
0.99360407 0.49349886 0.28456149 1 28 Zn
0.49485743 0.50079097 0.27985125 1 29 Zn
0.99362340 0.15973495 0.28456257 1 30 Zn
0.18497341 0.15946256 0.28539153 2 31 O
0.68709906 0.82559249 0.28589056 2 32 O
0.18578961 0.82567714 0.28598934 2 33 O
0.68805175 0.49036561 0.28652525 2 34 O
0.18503042 0.49219659 0.28540333 2 35 O
0.68815308 0.16171672 0.28663595 2 36 O
0.24380456 0.99271531 0.25183667 1 37 Zn
0.43742377 0.98698387 0.25099574 2 38 O
0.74429281 0.66004726 0.25195572 1 39 Zn
0.93780525 0.65973621 0.25222812 2 40 O
0.24363598 0.66079057 0.25179446 1 41 Zn
0.43691619 0.66656945 0.25079810 2 42 O
0.74473660 0.32666803 0.25040854 1 43 Zn
0.93856394 0.32595989 0.25201758 2 44 O
0.24456782 0.32659002 0.25168861 1 45 Zn
0.43738313 0.32770785 0.25165497 2 46 O
0.74412050 0.99341922 0.25204202 1 47 Zn
0.93770891 0.99199089 0.25222248 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.53017298 0.33603319 0.44397546 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.4307 D
Electric field for dipole correction = 0.000000 0.000000 0.000208 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.3193 -92228.6565 -92228.6661 0.0919 -3.5836
Dipole moment in unit cell = 0.0000 0.0000 13.1418 D
Electric field for dipole correction = -0.000000 -0.000000 -0.006334 Ry/Bohr/e
siesta: 2 -92247.5542 -92227.9972 -92228.0055 1.4061 -3.0044
Dipole moment in unit cell = -0.0000 -0.0000 -0.0453 D
Electric field for dipole correction = 0.000000 0.000000 0.000022 Ry/Bohr/e
siesta: 3 -92229.2557 -92228.6725 -92228.8463 0.0822 -3.5640
Dipole moment in unit cell = 0.0000 0.0000 0.9994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: 4 -92229.1529 -92228.7072 -92228.7154 0.0617 -3.5380
Dipole moment in unit cell = 0.0000 0.0000 0.9649 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 5 -92229.1451 -92228.7229 -92228.7310 0.0607 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 0.8927 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: 6 -92229.1159 -92228.8759 -92228.8840 0.0518 -3.4753
Dipole moment in unit cell = 0.0000 0.0000 0.8545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 7 -92229.1131 -92228.8784 -92228.8872 0.0499 -3.4782
Dipole moment in unit cell = 0.0000 0.0000 1.1173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e
siesta: 8 -92229.1115 -92229.0452 -92229.0539 0.0148 -3.5197
Dipole moment in unit cell = 0.0000 0.0000 1.0488 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 9 -92229.1113 -92229.0497 -92229.0581 0.0138 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.7637 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 10 -92229.1085 -92229.0890 -92229.0975 0.0097 -3.5001
Dipole moment in unit cell = 0.0000 0.0000 0.9022 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 11 -92229.1068 -92229.0940 -92229.1024 0.0068 -3.5063
Dipole moment in unit cell = 0.0000 0.0000 0.8780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e
siesta: 12 -92229.1067 -92229.0960 -92229.1044 0.0067 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.9540 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 13 -92229.1059 -92229.1031 -92229.1115 0.0018 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 0.9524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 14 -92229.1058 -92229.1033 -92229.1117 0.0013 -3.5035
Dipole moment in unit cell = 0.0000 0.0000 0.9627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 15 -92229.1057 -92229.1038 -92229.1122 0.0004 -3.5033
Dipole moment in unit cell = 0.0000 0.0000 0.9624 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: E_KS(eV) = -92229.1050
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.995092 -2.178216 0.101884
----------------------------------------
Max 1.388581
Res 0.404925 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.388581 constrained
Stress-tensor-Voigt (kbar): -26.42 -34.23 -20.26 0.22 -0.84 -0.59
(Free)E + p*V (eV/cell) -92177.9433
Target enthalpy (eV/cell) -92229.1134
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.235 0.461 0.226 1.977 1.983 1.971 1.976 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.226
2 11.241 0.466 0.225 1.978 1.980 1.973 1.974 1.970 0.007
0.004 0.002 0.004 0.008 0.240 0.189 0.221
3 11.256 0.481 0.221 1.976 1.983 1.972 1.975 1.972 0.007
0.003 0.002 0.003 0.008 0.238 0.186 0.229
4 11.236 0.249 0.395 1.972 1.974 1.954 1.971 1.971 0.009
0.006 0.003 0.005 0.011 0.265 0.229 0.222
5 11.234 0.460 0.227 1.978 1.983 1.971 1.976 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.225
6 11.238 0.466 0.224 1.978 1.981 1.973 1.974 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.187 0.221
13 11.237 0.372 0.239 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.007 0.004 0.005 0.248 0.245 0.224
15 11.216 0.377 0.224 1.983 1.974 1.976 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.237 0.240 0.226
17 11.214 0.359 0.236 1.983 1.973 1.976 1.982 1.972 0.002
0.006 0.007 0.004 0.005 0.242 0.241 0.227
19 11.236 0.417 0.209 1.982 1.975 1.975 1.980 1.973 0.003
0.007 0.008 0.006 0.005 0.223 0.241 0.231
21 11.238 0.372 0.239 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.225
23 11.237 0.417 0.210 1.982 1.975 1.975 1.981 1.973 0.003
0.007 0.008 0.006 0.005 0.224 0.242 0.232
25 11.198 0.325 0.260 1.979 1.974 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.244 0.228 0.233
26 11.191 0.331 0.248 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.229 0.232
27 11.180 0.322 0.252 1.981 1.973 1.977 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.231 0.230
28 11.193 0.338 0.244 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.228 0.231
29 11.195 0.322 0.261 1.978 1.973 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.244 0.228 0.232
30 11.193 0.339 0.243 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.228 0.231
37 11.190 0.379 0.215 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.222
39 11.203 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.228
41 11.188 0.375 0.217 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.230 0.222
43 11.200 0.388 0.211 1.982 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.233 0.228
45 11.192 0.381 0.214 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.223
47 11.204 0.395 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.227
49 11.164 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
50 11.167 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
51 11.161 0.308 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.227 0.226
52 11.167 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.226
53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.005 0.238 0.228 0.226
54 11.167 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
61 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.155 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.155 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 11.156 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.768 1.896 -0.050 1.697 1.844 1.643 -0.085 -0.138 -0.071
0.007 0.006 0.006 0.007 0.005
8 6.764 1.896 -0.049 1.699 1.830 1.642 -0.082 -0.134 -0.071
0.007 0.006 0.007 0.007 0.005
9 6.699 1.868 -0.037 1.738 1.681 1.677 -0.087 -0.079 -0.089
0.006 0.004 0.006 0.006 0.007
10 6.749 1.905 -0.051 1.693 1.816 1.641 -0.079 -0.131 -0.076
0.007 0.006 0.007 0.007 0.005
11 6.770 1.894 -0.049 1.692 1.850 1.647 -0.083 -0.139 -0.073
0.007 0.006 0.007 0.007 0.005
12 6.766 1.895 -0.049 1.701 1.830 1.644 -0.083 -0.134 -0.071
0.007 0.006 0.007 0.007 0.005
14 6.801 1.871 -0.049 1.704 1.758 1.783 -0.087 -0.104 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.817 1.870 -0.051 1.729 1.769 1.774 -0.097 -0.105 -0.110
0.009 0.007 0.005 0.009 0.007
18 6.811 1.868 -0.048 1.737 1.750 1.776 -0.098 -0.100 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.809 1.870 -0.050 1.732 1.770 1.760 -0.097 -0.104 -0.107
0.008 0.007 0.005 0.008 0.007
22 6.796 1.870 -0.048 1.703 1.755 1.782 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.808 1.871 -0.050 1.731 1.769 1.760 -0.097 -0.104 -0.107
0.008 0.007 0.005 0.008 0.007
31 6.812 1.862 -0.045 1.770 1.743 1.762 -0.106 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.809 1.862 -0.045 1.761 1.742 1.767 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
33 6.815 1.861 -0.045 1.770 1.749 1.763 -0.106 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.796 1.863 -0.043 1.768 1.719 1.765 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.812 1.862 -0.045 1.770 1.743 1.762 -0.106 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.794 1.863 -0.043 1.767 1.719 1.763 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.006
38 6.839 1.859 -0.047 1.764 1.768 1.780 -0.103 -0.107 -0.111
0.008 0.007 0.007 0.009 0.006
40 6.825 1.858 -0.044 1.763 1.756 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.840 1.859 -0.047 1.766 1.767 1.780 -0.104 -0.107 -0.111
0.008 0.007 0.007 0.009 0.006
44 6.826 1.858 -0.044 1.763 1.755 1.776 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.827 1.858 -0.045 1.747 1.775 1.775 -0.101 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.825 1.858 -0.044 1.763 1.756 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.044 1.767 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.830 1.857 -0.044 1.766 1.755 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.857 -0.044 1.767 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.837 1.857 -0.046 1.773 1.756 1.782 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.832 1.857 -0.044 1.766 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.857 -0.044 1.766 1.755 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.047 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.767 1.785 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.767 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.763 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.628 1.793 0.005 0.093 0.303 0.193 0.006 0.042 0.031
0.017 0.030 0.042 0.049 0.023
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
1.01071115 0.66075113 0.37024915 1 1 Zn
0.50853970 0.65592294 0.37242550 1 2 Zn
1.01158554 0.32551040 0.37039848 1 3 Zn
0.49560523 0.32457449 0.36022251 1 4 Zn
1.01121275 0.99031867 0.37034660 1 5 Zn
0.50865709 0.99636135 0.37207124 1 6 Zn
0.68155260 0.65716946 0.38975049 2 7 O
0.18292328 0.65799393 0.38835908 2 8 O
0.65520539 0.32723353 0.39515558 2 9 O
0.19096668 0.32492097 0.38931338 2 10 O
0.68323987 0.99478561 0.38919893 2 11 O
0.18237586 0.99159986 0.38822042 2 12 O
0.22721117 0.15776546 0.35223538 1 13 Zn
0.42475424 0.15345794 0.34346876 2 14 O
0.73210134 0.82699224 0.35374597 1 15 Zn
0.92414869 0.82519521 0.34804060 2 16 O
0.23231527 0.82664091 0.35307331 1 17 Zn
0.42658529 0.82734968 0.34876555 2 18 O
0.73274936 0.49218812 0.35498431 1 19 Zn
0.92395593 0.48886107 0.34857007 2 20 O
0.22713302 0.49377033 0.35220533 1 21 Zn
0.42446831 0.50031905 0.34340974 2 22 O
0.73254950 0.16030201 0.35555571 1 23 Zn
0.92429600 0.16198720 0.34857923 2 24 O
0.49430603 0.15291639 0.27966062 1 25 Zn
0.99509812 0.82646546 0.28525687 1 26 Zn
0.49312382 0.82740500 0.28669831 1 27 Zn
0.99357725 0.49313659 0.28529964 1 28 Zn
0.49439418 0.50119609 0.27965120 1 29 Zn
0.99375111 0.15930690 0.28529721 1 30 Zn
0.18453786 0.15887087 0.28640333 2 31 O
0.68752236 0.82482984 0.28682969 2 32 O
0.18523068 0.82493495 0.28704288 2 33 O
0.68833827 0.48941598 0.28755187 2 34 O
0.18463797 0.49153527 0.28644149 2 35 O
0.68849295 0.16133990 0.28767797 2 36 O
0.24342088 0.99219467 0.25217462 1 37 Zn
0.43911597 0.98604217 0.25139669 2 38 O
0.74380264 0.66028577 0.25247293 1 39 Zn
0.93916096 0.65932629 0.25238700 2 40 O
0.24322357 0.66094293 0.25213778 1 41 Zn
0.43843823 0.66638158 0.25114714 2 42 O
0.74404485 0.32636633 0.25068112 1 43 Zn
0.93974722 0.32534228 0.25212180 2 44 O
0.24483987 0.32616632 0.25211450 1 45 Zn
0.43904783 0.32751792 0.25165069 2 46 O
0.74357070 0.99287795 0.25257654 1 47 Zn
0.93901387 0.99101256 0.25237408 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.53978836 0.33607728 0.44291289 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.3894 D
Electric field for dipole correction = 0.000000 0.000000 0.000188 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.2380 -92228.8211 -92228.8295 0.1183 -3.6318
Dipole moment in unit cell = 0.0000 0.0000 7.5797 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003653 Ry/Bohr/e
siesta: 2 -92233.5115 -92228.6255 -92228.6335 1.2898 -3.7787
Dipole moment in unit cell = 0.0000 0.0000 0.0680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e
siesta: 3 -92229.1792 -92228.8433 -92228.9236 0.1006 -3.6075
Dipole moment in unit cell = 0.0000 0.0000 0.8500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 4 -92229.1335 -92228.8725 -92228.8804 0.0684 -3.5779
Dipole moment in unit cell = 0.0000 0.0000 0.7814 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 5 -92229.1249 -92228.8868 -92228.8946 0.0604 -3.5661
Dipole moment in unit cell = 0.0000 0.0000 0.4669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 6 -92229.1196 -92228.9577 -92228.9656 0.0377 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.6100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e
siesta: 7 -92229.1176 -92228.9610 -92228.9691 0.0372 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.7387 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: 8 -92229.1105 -92229.0274 -92229.0355 0.0179 -3.5520
Dipole moment in unit cell = 0.0000 0.0000 0.7669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 9 -92229.1115 -92229.0360 -92229.0439 0.0176 -3.5533
Dipole moment in unit cell = 0.0000 0.0000 0.5992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 10 -92229.1064 -92229.0791 -92229.0870 0.0052 -3.5525
Dipole moment in unit cell = 0.0000 0.0000 0.5951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 11 -92229.1063 -92229.0794 -92229.0874 0.0051 -3.5517
Dipole moment in unit cell = 0.0000 0.0000 0.6067 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 12 -92229.1058 -92229.0921 -92229.1001 0.0021 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 0.6154 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e
siesta: 13 -92229.1057 -92229.0931 -92229.1010 0.0018 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 0.6236 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 14 -92229.1057 -92229.0979 -92229.1058 0.0006 -3.5480
Dipole moment in unit cell = 0.0000 0.0000 0.6231 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 15 -92229.1057 -92229.0983 -92229.1062 0.0005 -3.5481
Dipole moment in unit cell = 0.0000 0.0000 0.6272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: E_KS(eV) = -92229.1028
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.079194 -2.275451 -0.328509
----------------------------------------
Max 1.387780
Res 0.433535 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.119775 constrained
Stress-tensor-Voigt (kbar): -25.88 -33.03 -19.58 0.11 -1.18 -0.64
(Free)E + p*V (eV/cell) -92179.4677
Target enthalpy (eV/cell) -92229.1107
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.242 0.462 0.230 1.977 1.983 1.971 1.974 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.190 0.226
2 11.237 0.460 0.229 1.978 1.980 1.974 1.972 1.970 0.007
0.004 0.003 0.004 0.008 0.240 0.190 0.219
3 11.264 0.483 0.222 1.976 1.983 1.973 1.974 1.972 0.007
0.003 0.002 0.003 0.008 0.240 0.187 0.231
4 11.230 0.256 0.390 1.972 1.974 1.957 1.970 1.971 0.009
0.006 0.003 0.005 0.010 0.264 0.230 0.213
5 11.240 0.459 0.232 1.977 1.983 1.971 1.974 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.190 0.225
6 11.233 0.459 0.228 1.978 1.981 1.974 1.973 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.187 0.219
13 11.244 0.378 0.238 1.983 1.973 1.974 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.249 0.244 0.225
15 11.224 0.393 0.217 1.983 1.974 1.976 1.982 1.973 0.003
0.007 0.007 0.005 0.005 0.235 0.238 0.224
17 11.225 0.370 0.233 1.983 1.974 1.976 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.242 0.240 0.227
19 11.246 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.003
0.007 0.008 0.006 0.005 0.219 0.241 0.232
21 11.245 0.378 0.238 1.983 1.973 1.974 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.249 0.244 0.226
23 11.248 0.434 0.206 1.982 1.976 1.975 1.980 1.973 0.003
0.007 0.008 0.006 0.005 0.220 0.241 0.232
25 11.197 0.325 0.260 1.979 1.973 1.977 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.227 0.234
26 11.188 0.324 0.252 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.229 0.232
27 11.176 0.316 0.255 1.981 1.973 1.976 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.232 0.231
28 11.192 0.337 0.244 1.981 1.973 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.231
29 11.192 0.320 0.262 1.978 1.973 1.977 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.243 0.227 0.232
30 11.192 0.337 0.244 1.981 1.973 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.231
37 11.202 0.399 0.206 1.981 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.221
39 11.213 0.411 0.200 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.228
41 11.199 0.395 0.207 1.981 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
43 11.209 0.407 0.202 1.983 1.975 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
45 11.203 0.401 0.204 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.223
47 11.215 0.415 0.198 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.227
49 11.165 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
50 11.167 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
51 11.162 0.311 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.227 0.226
52 11.167 0.324 0.245 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.226
53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.228 0.226
54 11.167 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.763 1.900 -0.051 1.692 1.837 1.644 -0.084 -0.137 -0.070
0.007 0.006 0.007 0.007 0.005
8 6.756 1.900 -0.050 1.699 1.816 1.640 -0.082 -0.131 -0.069
0.007 0.006 0.007 0.007 0.005
9 6.738 1.864 -0.042 1.748 1.706 1.711 -0.089 -0.089 -0.100
0.006 0.004 0.006 0.006 0.007
10 6.736 1.910 -0.051 1.689 1.801 1.638 -0.077 -0.129 -0.075
0.006 0.006 0.007 0.007 0.005
11 6.767 1.898 -0.050 1.686 1.844 1.650 -0.082 -0.138 -0.072
0.007 0.006 0.007 0.007 0.005
12 6.760 1.899 -0.050 1.701 1.817 1.642 -0.083 -0.131 -0.068
0.007 0.007 0.007 0.007 0.005
14 6.804 1.871 -0.049 1.703 1.764 1.783 -0.086 -0.105 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.816 1.871 -0.051 1.726 1.771 1.773 -0.096 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.809 1.869 -0.048 1.735 1.749 1.777 -0.098 -0.099 -0.110
0.008 0.007 0.005 0.008 0.007
20 6.806 1.871 -0.050 1.733 1.771 1.753 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
22 6.797 1.869 -0.047 1.702 1.759 1.781 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.805 1.871 -0.050 1.731 1.770 1.754 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
31 6.809 1.863 -0.046 1.771 1.738 1.762 -0.106 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.804 1.863 -0.044 1.759 1.735 1.770 -0.103 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
33 6.813 1.862 -0.046 1.771 1.744 1.764 -0.106 -0.107 -0.103
0.008 0.006 0.006 0.008 0.006
34 6.786 1.864 -0.042 1.765 1.707 1.765 -0.103 -0.099 -0.102
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.770 1.738 1.762 -0.106 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
36 6.784 1.864 -0.042 1.763 1.706 1.763 -0.102 -0.099 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.839 1.860 -0.047 1.759 1.768 1.782 -0.101 -0.107 -0.113
0.008 0.007 0.007 0.009 0.006
40 6.820 1.858 -0.043 1.762 1.751 1.772 -0.102 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.839 1.859 -0.047 1.762 1.767 1.781 -0.102 -0.107 -0.112
0.008 0.007 0.007 0.009 0.006
44 6.821 1.858 -0.043 1.761 1.750 1.775 -0.102 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.825 1.858 -0.045 1.744 1.775 1.775 -0.101 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.820 1.858 -0.043 1.762 1.751 1.772 -0.102 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.830 1.857 -0.044 1.767 1.755 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.857 -0.044 1.765 1.753 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.857 -0.044 1.767 1.755 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.105 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.830 1.857 -0.044 1.765 1.756 1.778 -0.104 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.827 1.857 -0.044 1.766 1.753 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.766 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.575 1.720 0.008 0.103 0.282 0.195 0.013 0.037 0.040
0.020 0.035 0.045 0.051 0.024
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
1.00939482 0.66087263 0.37033562 1 1 Zn
0.50756445 0.65728285 0.37243152 1 2 Zn
1.01092907 0.32594055 0.37048955 1 3 Zn
0.49603877 0.32537696 0.35988238 1 4 Zn
1.00972125 0.99103255 0.37041455 1 5 Zn
0.50783098 0.99602594 0.37212792 1 6 Zn
0.68191834 0.65797125 0.38865687 2 7 O
0.18312613 0.65857113 0.38736471 2 8 O
0.65943533 0.32749345 0.39360725 2 9 O
0.19029236 0.32532667 0.38829411 2 10 O
0.68344454 0.99467419 0.38817199 2 11 O
0.18271698 0.99190832 0.38725420 2 12 O
0.22711225 0.15811563 0.35177132 1 13 Zn
0.42441325 0.15331376 0.34339848 2 14 O
0.73219602 0.82707457 0.35304730 1 15 Zn
0.92346713 0.82550110 0.34797978 2 16 O
0.23250979 0.82672995 0.35247297 1 17 Zn
0.42552695 0.82731599 0.34857131 2 18 O
0.73275020 0.49275207 0.35409548 1 19 Zn
0.92390205 0.48964794 0.34847632 2 20 O
0.22709628 0.49399977 0.35174029 1 21 Zn
0.42421453 0.50047748 0.34335279 2 22 O
0.73265769 0.16069954 0.35458826 1 23 Zn
0.92413068 0.16172273 0.34848347 2 24 O
0.49458226 0.15375815 0.27970837 1 25 Zn
0.99487572 0.82664549 0.28495354 1 26 Zn
0.49358059 0.82742547 0.28626348 1 27 Zn
0.99359270 0.49334529 0.28487440 1 28 Zn
0.49466105 0.50096270 0.27976645 1 29 Zn
0.99367754 0.15955349 0.28487399 1 30 Zn
0.18478877 0.15921174 0.28582044 2 31 O
0.68727850 0.82526920 0.28628867 2 32 O
0.18555267 0.82536252 0.28643594 2 33 O
0.68817321 0.48996305 0.28696044 2 34 O
0.18486406 0.49191625 0.28584342 2 35 O
0.68829715 0.16155698 0.28707767 2 36 O
0.24364191 0.99249460 0.25197993 1 37 Zn
0.43814111 0.98658468 0.25116571 2 38 O
0.74408503 0.66014837 0.25217497 1 39 Zn
0.93837995 0.65956244 0.25229547 2 40 O
0.24346116 0.66085516 0.25194000 1 41 Zn
0.43756140 0.66648981 0.25094606 2 42 O
0.74444336 0.32654014 0.25052409 1 43 Zn
0.93906555 0.32569808 0.25206176 2 44 O
0.24468315 0.32641041 0.25186915 1 45 Zn
0.43808881 0.32762734 0.25165316 2 46 O
0.74388744 0.99318977 0.25226861 1 47 Zn
0.93826210 0.99157617 0.25228674 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.53424903 0.33605188 0.44352503 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.7512 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000844 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.2236 -92229.2515 -92229.2595 0.0777 -3.5521
Dipole moment in unit cell = -0.0000 -0.0000 -10.3645 D
Electric field for dipole correction = 0.000000 0.000000 0.004995 Ry/Bohr/e
siesta: 2 -92233.9101 -92228.2970 -92228.3081 1.3159 -4.0470
Dipole moment in unit cell = 0.0000 0.0000 1.0082 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e
siesta: 3 -92229.1638 -92229.2417 -92229.2768 0.0599 -3.5042
Dipole moment in unit cell = 0.0000 0.0000 0.6863 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 4 -92229.1561 -92229.2339 -92229.2424 0.0510 -3.5008
Dipole moment in unit cell = 0.0000 0.0000 0.6874 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 5 -92229.1550 -92229.2326 -92229.2409 0.0497 -3.5023
Dipole moment in unit cell = 0.0000 0.0000 0.8789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e
siesta: 6 -92229.1499 -92229.1835 -92229.1919 0.0240 -3.5524
Dipole moment in unit cell = 0.0000 0.0000 0.9915 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: 7 -92229.1456 -92229.1724 -92229.1804 0.0176 -3.5423
Dipole moment in unit cell = 0.0000 0.0000 0.9148 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 8 -92229.1447 -92229.1431 -92229.1512 0.0102 -3.5181
Dipole moment in unit cell = 0.0000 0.0000 0.7641 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 9 -92229.1450 -92229.1386 -92229.1467 0.0107 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.8686 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e
siesta: 10 -92229.1424 -92229.1351 -92229.1432 0.0045 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 0.8814 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 11 -92229.1424 -92229.1359 -92229.1441 0.0041 -3.5164
Dipole moment in unit cell = 0.0000 0.0000 0.8557 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 12 -92229.1421 -92229.1385 -92229.1467 0.0011 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.8539 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 13 -92229.1421 -92229.1387 -92229.1468 0.0010 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.8500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 14 -92229.1422 -92229.1403 -92229.1484 0.0004 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.8527 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: E_KS(eV) = -92229.1406
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.399511 -2.172580 -0.100974
----------------------------------------
Max 1.387047
Res 0.416530 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.287109 constrained
Stress-tensor-Voigt (kbar): -26.12 -33.73 -19.91 0.17 -0.97 -0.68
(Free)E + p*V (eV/cell) -92178.7050
Target enthalpy (eV/cell) -92229.1487
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.238 0.462 0.228 1.977 1.983 1.971 1.975 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.188 0.226
2 11.240 0.463 0.227 1.978 1.980 1.974 1.973 1.970 0.007
0.004 0.002 0.004 0.008 0.240 0.190 0.220
3 11.260 0.482 0.221 1.976 1.983 1.972 1.975 1.972 0.007
0.003 0.002 0.003 0.008 0.239 0.186 0.230
4 11.232 0.251 0.394 1.972 1.974 1.955 1.970 1.971 0.009
0.006 0.003 0.005 0.011 0.265 0.229 0.218
5 11.236 0.459 0.229 1.977 1.983 1.971 1.975 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.188 0.225
6 11.236 0.463 0.226 1.978 1.981 1.974 1.974 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.187 0.220
13 11.240 0.374 0.239 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.224
15 11.220 0.384 0.221 1.983 1.974 1.976 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.236 0.239 0.225
17 11.219 0.364 0.234 1.983 1.974 1.976 1.982 1.972 0.002
0.006 0.007 0.004 0.005 0.242 0.240 0.227
19 11.241 0.425 0.207 1.982 1.976 1.975 1.980 1.973 0.003
0.007 0.008 0.006 0.005 0.221 0.241 0.232
21 11.241 0.374 0.238 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.225
23 11.242 0.424 0.208 1.982 1.976 1.975 1.981 1.973 0.003
0.007 0.008 0.006 0.005 0.222 0.241 0.232
25 11.198 0.325 0.260 1.979 1.974 1.977 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.227 0.233
26 11.190 0.328 0.249 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.229 0.232
27 11.178 0.319 0.253 1.981 1.973 1.977 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.231 0.231
28 11.193 0.338 0.244 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.231
29 11.193 0.321 0.261 1.978 1.973 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.244 0.227 0.232
30 11.193 0.338 0.244 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.242 0.228 0.231
37 11.195 0.387 0.211 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
39 11.207 0.400 0.205 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.228
41 11.193 0.384 0.213 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
43 11.204 0.396 0.207 1.982 1.975 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.226 0.233 0.227
45 11.197 0.390 0.210 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.223
47 11.209 0.404 0.203 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.227
49 11.164 0.312 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
50 11.167 0.326 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
51 11.161 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.227 0.226
52 11.167 0.323 0.245 1.981 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.226
53 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.228 0.226
54 11.167 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
61 11.157 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.156 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 11.156 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.157 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
71 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.766 1.898 -0.050 1.695 1.841 1.643 -0.084 -0.138 -0.071
0.007 0.006 0.007 0.007 0.005
8 6.760 1.898 -0.050 1.699 1.824 1.642 -0.083 -0.133 -0.070
0.007 0.006 0.007 0.007 0.005
9 6.711 1.865 -0.038 1.742 1.687 1.689 -0.088 -0.081 -0.093
0.006 0.004 0.006 0.006 0.007
10 6.743 1.907 -0.051 1.691 1.810 1.640 -0.078 -0.130 -0.075
0.007 0.006 0.007 0.007 0.005
11 6.769 1.896 -0.050 1.690 1.848 1.648 -0.083 -0.139 -0.073
0.007 0.006 0.007 0.007 0.005
12 6.764 1.897 -0.050 1.701 1.825 1.643 -0.083 -0.133 -0.070
0.007 0.006 0.007 0.007 0.005
14 6.802 1.871 -0.049 1.704 1.760 1.783 -0.087 -0.104 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.816 1.870 -0.051 1.728 1.770 1.774 -0.097 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.810 1.869 -0.048 1.736 1.750 1.776 -0.098 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.807 1.871 -0.050 1.732 1.770 1.757 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
22 6.796 1.870 -0.047 1.703 1.756 1.782 -0.088 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
24 6.807 1.871 -0.050 1.731 1.769 1.757 -0.097 -0.104 -0.107
0.008 0.007 0.005 0.008 0.007
31 6.811 1.862 -0.046 1.771 1.741 1.762 -0.106 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.807 1.862 -0.044 1.760 1.739 1.769 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
33 6.815 1.862 -0.045 1.770 1.747 1.763 -0.106 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.792 1.863 -0.042 1.767 1.714 1.765 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.770 1.741 1.762 -0.106 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.790 1.863 -0.042 1.765 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.839 1.859 -0.047 1.762 1.768 1.781 -0.102 -0.107 -0.112
0.008 0.007 0.007 0.009 0.006
40 6.823 1.858 -0.044 1.763 1.754 1.773 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.840 1.859 -0.047 1.764 1.767 1.780 -0.103 -0.107 -0.112
0.008 0.007 0.007 0.009 0.006
44 6.824 1.858 -0.044 1.762 1.753 1.776 -0.103 -0.104 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.826 1.858 -0.045 1.746 1.775 1.775 -0.101 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.823 1.858 -0.044 1.763 1.754 1.773 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.831 1.857 -0.044 1.767 1.757 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.829 1.857 -0.044 1.766 1.754 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.044 1.767 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.755 1.782 -0.107 -0.105 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.831 1.857 -0.044 1.766 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.857 -0.044 1.766 1.754 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.781 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.767 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.610 1.767 0.006 0.097 0.293 0.193 0.009 0.041 0.036
0.019 0.032 0.044 0.050 0.023
mulliken: Qtot = 867.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0381
* Maximum dynamic memory allocated = 878 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
1.00954181 0.66044794 0.37037980 1 1 Zn
0.50670518 0.65669129 0.37259288 1 2 Zn
1.01311585 0.32574494 0.37075587 1 3 Zn
0.49336389 0.32545233 0.35957378 1 4 Zn
1.00969216 0.99073113 0.37041771 1 5 Zn
0.50723405 0.99541527 0.37227988 1 6 Zn
0.68246881 0.65694900 0.38974563 2 7 O
0.18360293 0.65818394 0.38831091 2 8 O
0.65362433 0.32726691 0.39604118 2 9 O
0.19032822 0.32509191 0.38896240 2 10 O
0.68357634 0.99506105 0.38926412 2 11 O
0.18331654 0.99188710 0.38823987 2 12 O
0.22804571 0.15806742 0.35283941 1 13 Zn
0.42463821 0.15274174 0.34362692 2 14 O
0.73255520 0.82688636 0.35404757 1 15 Zn
0.92495358 0.82536028 0.34825872 2 16 O
0.23336214 0.82646970 0.35353796 1 17 Zn
0.42781876 0.82718607 0.34923484 2 18 O
0.73353677 0.49327181 0.35513849 1 19 Zn
0.92428403 0.48922343 0.34887980 2 20 O
0.22801692 0.49361630 0.35280483 1 21 Zn
0.42467562 0.50028051 0.34364275 2 22 O
0.73348239 0.15975718 0.35576826 1 23 Zn
0.92457918 0.16161620 0.34888769 2 24 O
0.49488121 0.15326541 0.27967470 1 25 Zn
0.99454571 0.82643132 0.28505518 1 26 Zn
0.49377718 0.82715610 0.28661839 1 27 Zn
0.99338483 0.49311812 0.28506553 1 28 Zn
0.49499753 0.50049463 0.27969286 1 29 Zn
0.99346312 0.15947434 0.28505794 1 30 Zn
0.18479599 0.15895338 0.28656471 2 31 O
0.68718036 0.82514988 0.28719707 2 32 O
0.18553762 0.82524839 0.28724094 2 33 O
0.68787350 0.48949115 0.28792799 2 34 O
0.18481868 0.49185221 0.28658638 2 35 O
0.68801548 0.16158084 0.28808573 2 36 O
0.24339334 0.99227985 0.25205560 1 37 Zn
0.43810868 0.98604543 0.25136687 2 38 O
0.74414418 0.66029782 0.25233074 1 39 Zn
0.93861017 0.65945308 0.25238109 2 40 O
0.24324077 0.66082384 0.25203356 1 41 Zn
0.43747979 0.66675997 0.25122107 2 42 O
0.74439267 0.32650390 0.25106746 1 43 Zn
0.93907586 0.32554887 0.25214237 2 44 O
0.24433453 0.32636246 0.25203399 1 45 Zn
0.43875009 0.32731651 0.25171047 2 46 O
0.74393697 0.99299227 0.25243603 1 47 Zn
0.93841913 0.99146710 0.25235276 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.54386441 0.33611329 0.44263730 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.7026 D
Electric field for dipole correction = 0.000000 0.000000 0.000339 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.4989 -92229.2381 -92229.2463 0.1114 -3.6189
Dipole moment in unit cell = 0.0000 0.0000 10.7822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005197 Ry/Bohr/e
siesta: 2 -92239.4936 -92228.7254 -92228.7336 1.3823 -3.2841
Dipole moment in unit cell = -0.0000 -0.0000 -0.3206 D
Electric field for dipole correction = 0.000000 0.000000 0.000155 Ry/Bohr/e
siesta: 3 -92229.4605 -92229.2413 -92229.4157 0.1019 -3.6030
Dipole moment in unit cell = 0.0000 0.0000 0.5631 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e
siesta: 4 -92229.4165 -92229.2425 -92229.2506 0.0785 -3.5855
Dipole moment in unit cell = 0.0000 0.0000 0.6736 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 5 -92229.4119 -92229.2476 -92229.2555 0.0707 -3.5801
Dipole moment in unit cell = 0.0000 0.0000 0.5197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 6 -92229.4062 -92229.3105 -92229.3184 0.0259 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.2685 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e
siesta: 7 -92229.4067 -92229.3292 -92229.3373 0.0215 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.7163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 8 -92229.3999 -92229.3556 -92229.3637 0.0144 -3.5626
Dipole moment in unit cell = 0.0000 0.0000 0.5833 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 9 -92229.3989 -92229.3594 -92229.3674 0.0123 -3.5631
Dipole moment in unit cell = 0.0000 0.0000 0.4226 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 10 -92229.3969 -92229.3761 -92229.3841 0.0078 -3.5579
Dipole moment in unit cell = 0.0000 0.0000 0.4656 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: 11 -92229.3964 -92229.3812 -92229.3892 0.0048 -3.5609
Dipole moment in unit cell = 0.0000 0.0000 0.4712 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 12 -92229.3960 -92229.3876 -92229.3955 0.0014 -3.5584
Dipole moment in unit cell = 0.0000 0.0000 0.4920 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 13 -92229.3959 -92229.3881 -92229.3961 0.0012 -3.5586
Dipole moment in unit cell = 0.0000 0.0000 0.4995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 14 -92229.3958 -92229.3915 -92229.3995 0.0004 -3.5581
Dipole moment in unit cell = 0.0000 0.0000 0.5004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: E_KS(eV) = -92229.3916
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.755249 -2.047152 -0.678525
----------------------------------------
Max 1.385793
Res 0.393335 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.742375 constrained
Stress-tensor-Voigt (kbar): -25.62 -33.55 -19.05 0.15 -1.14 -0.27
(Free)E + p*V (eV/cell) -92179.9246
Target enthalpy (eV/cell) -92229.3996
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.236 0.460 0.228 1.977 1.983 1.972 1.975 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.226
2 11.231 0.457 0.227 1.978 1.979 1.974 1.973 1.971 0.007
0.004 0.003 0.003 0.008 0.239 0.187 0.220
3 11.258 0.477 0.225 1.976 1.983 1.972 1.974 1.972 0.007
0.003 0.002 0.003 0.008 0.239 0.187 0.230
4 11.234 0.268 0.383 1.972 1.975 1.958 1.972 1.970 0.009
0.006 0.003 0.004 0.010 0.261 0.233 0.211
5 11.235 0.458 0.229 1.977 1.983 1.971 1.975 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.226
6 11.225 0.453 0.228 1.978 1.981 1.974 1.974 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.185 0.220
13 11.240 0.371 0.240 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.224
15 11.226 0.394 0.217 1.983 1.974 1.976 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.237 0.239 0.223
17 11.224 0.371 0.231 1.983 1.974 1.976 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.225
19 11.246 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.003
0.007 0.008 0.006 0.005 0.219 0.240 0.231
21 11.240 0.371 0.240 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.225
23 11.247 0.435 0.205 1.982 1.976 1.975 1.980 1.973 0.004
0.007 0.008 0.006 0.005 0.219 0.241 0.231
25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.227 0.233
26 11.190 0.329 0.249 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.228 0.232
27 11.176 0.319 0.253 1.981 1.973 1.976 1.978 1.975 0.004
0.004 0.006 0.005 0.006 0.235 0.230 0.230
28 11.195 0.342 0.242 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
29 11.194 0.322 0.261 1.978 1.973 1.977 1.981 1.973 0.005
0.004 0.005 0.004 0.007 0.244 0.226 0.232
30 11.195 0.342 0.241 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
37 11.202 0.398 0.206 1.982 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
39 11.216 0.415 0.199 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
41 11.199 0.395 0.207 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
43 11.212 0.409 0.201 1.983 1.975 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
45 11.206 0.404 0.203 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.223
47 11.218 0.419 0.197 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.227
49 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
50 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.163 0.313 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
52 11.167 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.171 0.319 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.005 0.238 0.227 0.226
54 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.762 1.900 -0.050 1.688 1.839 1.647 -0.082 -0.137 -0.072
0.007 0.006 0.006 0.007 0.005
8 6.758 1.899 -0.050 1.697 1.822 1.643 -0.081 -0.132 -0.071
0.007 0.006 0.007 0.007 0.005
9 6.751 1.863 -0.042 1.745 1.720 1.723 -0.087 -0.095 -0.104
0.006 0.004 0.006 0.006 0.007
10 6.747 1.906 -0.051 1.692 1.810 1.642 -0.078 -0.130 -0.075
0.007 0.006 0.007 0.007 0.005
11 6.767 1.897 -0.050 1.684 1.846 1.652 -0.081 -0.138 -0.074
0.007 0.006 0.007 0.007 0.005
12 6.760 1.898 -0.050 1.698 1.822 1.644 -0.082 -0.132 -0.071
0.007 0.006 0.007 0.007 0.005
14 6.807 1.871 -0.050 1.701 1.768 1.785 -0.086 -0.106 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.818 1.871 -0.051 1.725 1.771 1.777 -0.096 -0.105 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.815 1.869 -0.049 1.733 1.753 1.784 -0.097 -0.101 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.806 1.871 -0.050 1.732 1.772 1.754 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
22 6.803 1.870 -0.049 1.700 1.766 1.785 -0.087 -0.105 -0.112
0.008 0.007 0.005 0.008 0.007
24 6.805 1.871 -0.050 1.731 1.771 1.754 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
31 6.805 1.862 -0.045 1.769 1.738 1.759 -0.105 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
32 6.803 1.863 -0.044 1.760 1.735 1.767 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
33 6.809 1.862 -0.045 1.769 1.742 1.761 -0.105 -0.106 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.786 1.864 -0.042 1.767 1.707 1.763 -0.103 -0.099 -0.102
0.007 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.045 1.769 1.737 1.759 -0.105 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
36 6.784 1.865 -0.042 1.765 1.707 1.761 -0.103 -0.099 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.837 1.860 -0.047 1.760 1.768 1.780 -0.102 -0.107 -0.112
0.008 0.007 0.007 0.009 0.006
40 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.837 1.859 -0.046 1.763 1.767 1.779 -0.102 -0.107 -0.111
0.008 0.007 0.007 0.009 0.006
44 6.823 1.858 -0.044 1.761 1.753 1.774 -0.103 -0.104 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.825 1.858 -0.045 1.743 1.775 1.776 -0.100 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.830 1.857 -0.045 1.767 1.755 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.767 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.046 1.771 1.753 1.781 -0.106 -0.105 -0.108
0.009 0.006 0.007 0.008 0.006
59 6.830 1.857 -0.044 1.766 1.756 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.827 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.766 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.557 1.689 0.010 0.108 0.284 0.199 0.016 0.031 0.040
0.021 0.037 0.047 0.052 0.023
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 880 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
1.00968880 0.66002324 0.37042398 1 1 Zn
0.50584591 0.65609973 0.37275425 1 2 Zn
1.01530262 0.32554934 0.37102218 1 3 Zn
0.49068901 0.32552769 0.35926518 1 4 Zn
1.00966307 0.99042971 0.37042087 1 5 Zn
0.50663713 0.99480460 0.37243185 1 6 Zn
0.68301928 0.65592675 0.39083438 2 7 O
0.18407973 0.65779674 0.38925712 2 8 O
0.64781334 0.32704036 0.39847511 2 9 O
0.19036407 0.32485714 0.38963069 2 10 O
0.68370814 0.99544792 0.39035625 2 11 O
0.18391609 0.99186589 0.38922553 2 12 O
0.22897918 0.15801922 0.35390749 1 13 Zn
0.42486317 0.15216972 0.34385536 2 14 O
0.73291439 0.82669816 0.35504783 1 15 Zn
0.92644003 0.82521947 0.34853766 2 16 O
0.23421448 0.82620945 0.35460295 1 17 Zn
0.43011058 0.82705615 0.34989837 2 18 O
0.73432335 0.49379156 0.35618150 1 19 Zn
0.92466600 0.48879891 0.34928329 2 20 O
0.22893756 0.49323284 0.35386936 1 21 Zn
0.42513672 0.50008354 0.34393270 2 22 O
0.73430710 0.15881482 0.35694825 1 23 Zn
0.92502767 0.16150966 0.34929190 2 24 O
0.49518015 0.15277266 0.27964103 1 25 Zn
0.99421570 0.82621716 0.28515681 1 26 Zn
0.49397376 0.82688673 0.28697331 1 27 Zn
0.99317696 0.49289096 0.28525666 1 28 Zn
0.49533400 0.50002655 0.27961927 1 29 Zn
0.99324869 0.15939518 0.28524190 1 30 Zn
0.18480321 0.15869502 0.28730897 2 31 O
0.68708222 0.82503057 0.28810547 2 32 O
0.18552257 0.82513427 0.28804594 2 33 O
0.68757379 0.48901925 0.28889554 2 34 O
0.18477331 0.49178817 0.28732934 2 35 O
0.68773381 0.16160471 0.28909378 2 36 O
0.24314478 0.99206510 0.25213128 1 37 Zn
0.43807625 0.98550618 0.25156802 2 38 O
0.74420333 0.66044728 0.25248652 1 39 Zn
0.93884038 0.65934372 0.25246670 2 40 O
0.24302037 0.66079253 0.25212713 1 41 Zn
0.43739818 0.66703012 0.25149608 2 42 O
0.74434198 0.32646767 0.25161082 1 43 Zn
0.93908618 0.32539967 0.25222299 2 44 O
0.24398592 0.32631452 0.25219884 1 45 Zn
0.43941137 0.32700568 0.25176777 2 46 O
0.74398650 0.99279477 0.25260345 1 47 Zn
0.93857616 0.99135803 0.25241877 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.55347980 0.33617470 0.44174957 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.8093 D
Electric field for dipole correction = 0.000000 0.000000 0.000390 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.1942 -92228.9932 -92229.0012 0.1417 -3.6685
Dipole moment in unit cell = 0.0000 0.0000 6.4196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003094 Ry/Bohr/e
siesta: 2 -92230.7581 -92228.7713 -92228.7795 0.1450 -3.7039
Dipole moment in unit cell = 0.0000 0.0000 0.1788 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000086 Ry/Bohr/e
siesta: 3 -92229.1362 -92229.0124 -92229.0298 0.1196 -3.6428
Dipole moment in unit cell = 0.0000 0.0000 0.4252 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e
siesta: 4 -92229.1347 -92229.0158 -92229.0237 0.1116 -3.6392
Dipole moment in unit cell = 0.0000 0.0000 0.4188 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e
siesta: 5 -92229.1284 -92229.0362 -92229.0440 0.0644 -3.6031
Dipole moment in unit cell = -0.0000 -0.0000 -0.0522 D
Electric field for dipole correction = 0.000000 0.000000 0.000025 Ry/Bohr/e
siesta: 6 -92229.1392 -92229.0517 -92229.0596 0.0374 -3.5714
Dipole moment in unit cell = 0.0000 0.0000 0.1817 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000088 Ry/Bohr/e
siesta: 7 -92229.1344 -92229.0553 -92229.0633 0.0326 -3.5804
Dipole moment in unit cell = 0.0000 0.0000 0.0530 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000026 Ry/Bohr/e
siesta: 8 -92229.1190 -92229.0795 -92229.0874 0.0147 -3.6164
Dipole moment in unit cell = 0.0000 0.0000 0.0515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000025 Ry/Bohr/e
siesta: 9 -92229.1179 -92229.0830 -92229.0910 0.0127 -3.6152
Dipole moment in unit cell = -0.0000 -0.0000 -0.0233 D
Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e
siesta: 10 -92229.1158 -92229.0957 -92229.1036 0.0058 -3.6198
Dipole moment in unit cell = -0.0000 -0.0000 -0.0007 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 11 -92229.1154 -92229.1011 -92229.1091 0.0020 -3.6194
Dipole moment in unit cell = -0.0000 -0.0000 -0.0100 D
Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e
siesta: 12 -92229.1154 -92229.1030 -92229.1109 0.0012 -3.6191
Dipole moment in unit cell = -0.0000 -0.0000 -0.0075 D
Electric field for dipole correction = 0.000000 0.000000 0.000004 Ry/Bohr/e
siesta: 13 -92229.1154 -92229.1088 -92229.1167 0.0007 -3.6180
Dipole moment in unit cell = -0.0000 -0.0000 -0.0103 D
Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e
siesta: 14 -92229.1154 -92229.1092 -92229.1172 0.0005 -3.6176
Dipole moment in unit cell = -0.0000 -0.0000 -0.0097 D
Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e
siesta: 15 -92229.1154 -92229.1126 -92229.1206 0.0003 -3.6182
Dipole moment in unit cell = -0.0000 -0.0000 -0.0121 D
Electric field for dipole correction = 0.000000 0.000000 0.000006 Ry/Bohr/e
siesta: E_KS(eV) = -92229.1128
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.330845 -1.977452 -0.490244
----------------------------------------
Max 3.922719
Res 0.541072 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.922719 constrained
Stress-tensor-Voigt (kbar): -25.89 -33.53 -19.60 0.20 -1.40 1.22
(Free)E + p*V (eV/cell) -92179.1417
Target enthalpy (eV/cell) -92229.1207
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.234 0.457 0.229 1.977 1.983 1.972 1.975 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.186 0.226
2 11.221 0.449 0.228 1.978 1.979 1.975 1.974 1.972 0.007
0.004 0.003 0.003 0.008 0.237 0.185 0.219
3 11.255 0.471 0.228 1.976 1.983 1.972 1.973 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.188 0.230
4 11.242 0.292 0.369 1.972 1.975 1.962 1.973 1.968 0.009
0.007 0.003 0.004 0.009 0.256 0.239 0.206
5 11.233 0.456 0.230 1.977 1.983 1.972 1.975 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.186 0.226
6 11.214 0.443 0.230 1.978 1.980 1.974 1.974 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.183 0.219
13 11.239 0.368 0.242 1.983 1.973 1.976 1.982 1.972 0.002
0.007 0.007 0.004 0.005 0.249 0.245 0.224
15 11.231 0.403 0.213 1.983 1.974 1.976 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.238 0.238 0.222
17 11.228 0.378 0.229 1.983 1.974 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.223
19 11.249 0.442 0.206 1.982 1.976 1.974 1.979 1.973 0.004
0.006 0.008 0.007 0.005 0.217 0.240 0.231
21 11.240 0.368 0.243 1.983 1.973 1.975 1.982 1.972 0.002
0.007 0.008 0.004 0.005 0.249 0.245 0.224
23 11.250 0.443 0.205 1.981 1.976 1.975 1.980 1.973 0.004
0.007 0.008 0.007 0.005 0.217 0.240 0.230
25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.227 0.234
26 11.189 0.330 0.248 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.240 0.228 0.233
27 11.174 0.318 0.253 1.981 1.973 1.976 1.979 1.975 0.004
0.004 0.006 0.005 0.006 0.234 0.229 0.230
28 11.196 0.345 0.240 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
29 11.194 0.323 0.261 1.978 1.974 1.978 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.226 0.233
30 11.196 0.346 0.239 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
37 11.207 0.409 0.201 1.982 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.221
39 11.225 0.430 0.193 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.228
41 11.205 0.405 0.202 1.982 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
43 11.219 0.422 0.195 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.006 0.006 0.226 0.233 0.227
45 11.214 0.418 0.196 1.982 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.222
47 11.226 0.433 0.191 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.227
49 11.168 0.318 0.250 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
50 11.168 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.165 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
52 11.167 0.326 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.172 0.320 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.227 0.227
54 11.168 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
61 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.156 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.758 1.902 -0.050 1.681 1.835 1.650 -0.080 -0.136 -0.074
0.007 0.006 0.006 0.006 0.005
8 6.755 1.900 -0.050 1.694 1.818 1.644 -0.080 -0.131 -0.072
0.007 0.006 0.007 0.007 0.005
9 6.831 1.881 -0.057 1.751 1.793 1.765 -0.088 -0.125 -0.117
0.006 0.004 0.007 0.005 0.007
10 6.749 1.905 -0.051 1.692 1.808 1.644 -0.079 -0.129 -0.074
0.007 0.007 0.007 0.007 0.005
11 6.764 1.898 -0.050 1.678 1.843 1.656 -0.079 -0.137 -0.075
0.007 0.006 0.007 0.007 0.005
12 6.756 1.899 -0.050 1.694 1.819 1.645 -0.080 -0.131 -0.072
0.007 0.007 0.007 0.007 0.005
14 6.811 1.870 -0.050 1.698 1.776 1.785 -0.086 -0.107 -0.113
0.008 0.007 0.005 0.008 0.007
16 6.820 1.871 -0.052 1.723 1.772 1.781 -0.095 -0.105 -0.112
0.009 0.007 0.005 0.008 0.007
18 6.821 1.869 -0.050 1.730 1.756 1.791 -0.096 -0.102 -0.114
0.009 0.007 0.005 0.008 0.007
20 6.805 1.871 -0.050 1.732 1.774 1.751 -0.097 -0.105 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.810 1.870 -0.050 1.697 1.775 1.787 -0.086 -0.107 -0.113
0.008 0.007 0.005 0.008 0.007
24 6.804 1.871 -0.050 1.731 1.772 1.751 -0.097 -0.104 -0.105
0.008 0.007 0.005 0.008 0.007
31 6.799 1.863 -0.044 1.767 1.734 1.755 -0.104 -0.104 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.798 1.864 -0.044 1.759 1.731 1.765 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.044 1.768 1.737 1.758 -0.105 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.781 1.865 -0.042 1.766 1.702 1.761 -0.103 -0.098 -0.101
0.007 0.006 0.006 0.008 0.005
35 6.799 1.863 -0.044 1.767 1.734 1.755 -0.104 -0.104 -0.100
0.007 0.006 0.006 0.008 0.006
36 6.778 1.865 -0.041 1.764 1.701 1.759 -0.102 -0.098 -0.100
0.007 0.006 0.006 0.008 0.005
38 6.835 1.860 -0.047 1.759 1.768 1.779 -0.101 -0.107 -0.111
0.008 0.007 0.007 0.008 0.006
40 6.821 1.859 -0.044 1.761 1.754 1.771 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.835 1.859 -0.046 1.761 1.767 1.777 -0.102 -0.107 -0.111
0.008 0.007 0.007 0.008 0.006
44 6.822 1.859 -0.044 1.761 1.753 1.773 -0.102 -0.104 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.045 1.741 1.774 1.776 -0.100 -0.109 -0.110
0.008 0.007 0.006 0.008 0.006
48 6.821 1.859 -0.044 1.761 1.754 1.771 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.830 1.858 -0.045 1.767 1.754 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.826 1.858 -0.044 1.766 1.750 1.779 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.767 1.754 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.830 1.858 -0.045 1.769 1.751 1.780 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.829 1.858 -0.045 1.766 1.755 1.778 -0.104 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.826 1.858 -0.044 1.766 1.749 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.766 1.784 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.472 1.589 0.016 0.120 0.284 0.206 0.023 0.013 0.034
0.021 0.041 0.049 0.052 0.022
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 881 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
1.00955304 0.66041548 0.37038318 1 1 Zn
0.50663951 0.65664608 0.37260522 1 2 Zn
1.01328296 0.32572999 0.37077622 1 3 Zn
0.49315947 0.32545809 0.35955020 1 4 Zn
1.00968993 0.99070810 0.37041795 1 5 Zn
0.50718843 0.99536860 0.37229150 1 6 Zn
0.68251088 0.65687088 0.38982883 2 7 O
0.18363937 0.65815435 0.38838322 2 8 O
0.65318025 0.32724959 0.39622719 2 9 O
0.19033096 0.32507396 0.38901347 2 10 O
0.68358641 0.99509062 0.38934758 2 11 O
0.18336235 0.99188548 0.38831519 2 12 O
0.22811705 0.15806374 0.35292103 1 13 Zn
0.42465540 0.15269802 0.34364437 2 14 O
0.73258265 0.82687198 0.35412401 1 15 Zn
0.92506718 0.82534952 0.34828004 2 16 O
0.23342727 0.82644981 0.35361935 1 17 Zn
0.42799391 0.82717614 0.34928555 2 18 O
0.73359688 0.49331153 0.35521820 1 19 Zn
0.92431322 0.48919099 0.34891064 2 20 O
0.22808728 0.49358700 0.35288618 1 21 Zn
0.42471086 0.50026546 0.34366491 2 22 O
0.73354542 0.15968516 0.35585844 1 23 Zn
0.92461345 0.16160805 0.34891858 2 24 O
0.49490405 0.15322775 0.27967213 1 25 Zn
0.99452049 0.82641496 0.28506294 1 26 Zn
0.49379220 0.82713552 0.28664552 1 27 Zn
0.99336895 0.49310076 0.28508014 1 28 Zn
0.49502324 0.50045885 0.27968724 1 29 Zn
0.99344673 0.15946829 0.28507200 1 30 Zn
0.18479654 0.15893364 0.28662158 2 31 O
0.68717286 0.82514076 0.28726649 2 32 O
0.18553647 0.82523967 0.28730246 2 33 O
0.68785060 0.48945509 0.28800193 2 34 O
0.18481521 0.49184731 0.28664315 2 35 O
0.68799396 0.16158267 0.28816276 2 36 O
0.24337435 0.99226344 0.25206139 1 37 Zn
0.43810620 0.98600422 0.25138224 2 38 O
0.74414870 0.66030924 0.25234265 1 39 Zn
0.93862776 0.65944472 0.25238763 2 40 O
0.24322392 0.66082145 0.25204071 1 41 Zn
0.43747355 0.66678061 0.25124208 2 42 O
0.74438880 0.32650113 0.25110898 1 43 Zn
0.93907665 0.32553747 0.25214853 2 44 O
0.24430789 0.32635880 0.25204659 1 45 Zn
0.43880063 0.32729275 0.25171484 2 46 O
0.74394075 0.99297717 0.25244882 1 47 Zn
0.93843113 0.99145876 0.25235780 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.54459924 0.33611798 0.44256946 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.6724 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.5143 -92229.4317 -92229.4397 0.1322 -3.5662
Dipole moment in unit cell = -0.0000 -0.0000 -9.7758 D
Electric field for dipole correction = 0.000000 0.000000 0.004712 Ry/Bohr/e
siesta: 2 -92233.2674 -92228.6980 -92228.7059 0.3885 -4.1033
Dipole moment in unit cell = 0.0000 0.0000 0.5741 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e
siesta: 3 -92229.4285 -92229.4287 -92229.4737 0.1208 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.0824 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000040 Ry/Bohr/e
siesta: 4 -92229.4210 -92229.4217 -92229.4297 0.1138 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 0.1355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000065 Ry/Bohr/e
siesta: 5 -92229.4194 -92229.4222 -92229.4303 0.1124 -3.5476
Dipole moment in unit cell = 0.0000 0.0000 0.5148 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e
siesta: 6 -92229.4237 -92229.3830 -92229.3911 0.0351 -3.6172
Dipole moment in unit cell = 0.0000 0.0000 0.5707 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e
siesta: 7 -92229.4193 -92229.3816 -92229.3895 0.0309 -3.6122
Dipole moment in unit cell = 0.0000 0.0000 0.5196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 8 -92229.4033 -92229.3701 -92229.3780 0.0149 -3.5673
Dipole moment in unit cell = 0.0000 0.0000 0.3773 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000182 Ry/Bohr/e
siesta: 9 -92229.4026 -92229.3689 -92229.3768 0.0147 -3.5645
Dipole moment in unit cell = 0.0000 0.0000 0.5107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 10 -92229.3996 -92229.3768 -92229.3848 0.0045 -3.5622
Dipole moment in unit cell = 0.0000 0.0000 0.5176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 11 -92229.3995 -92229.3773 -92229.3853 0.0045 -3.5621
Dipole moment in unit cell = 0.0000 0.0000 0.4745 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 12 -92229.3992 -92229.3850 -92229.3929 0.0012 -3.5623
Dipole moment in unit cell = 0.0000 0.0000 0.4773 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 13 -92229.3992 -92229.3872 -92229.3952 0.0008 -3.5628
Dipole moment in unit cell = 0.0000 0.0000 0.4702 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 14 -92229.3991 -92229.3916 -92229.3996 0.0004 -3.5632
Dipole moment in unit cell = 0.0000 0.0000 0.4688 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: E_KS(eV) = -92229.3949
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.756611 -2.040268 -0.705206
----------------------------------------
Max 1.385881
Res 0.394363 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.886315 constrained
Stress-tensor-Voigt (kbar): -25.60 -33.56 -19.02 0.16 -1.14 -0.20
(Free)E + p*V (eV/cell) -92179.9596
Target enthalpy (eV/cell) -92229.4029
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.236 0.460 0.228 1.977 1.983 1.972 1.975 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.226
2 11.230 0.456 0.227 1.978 1.979 1.974 1.973 1.971 0.007
0.004 0.003 0.003 0.008 0.238 0.187 0.220
3 11.257 0.477 0.225 1.976 1.983 1.972 1.974 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.187 0.230
4 11.235 0.270 0.382 1.972 1.975 1.958 1.972 1.969 0.009
0.006 0.003 0.004 0.010 0.261 0.233 0.211
5 11.235 0.458 0.229 1.977 1.983 1.972 1.975 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.187 0.226
6 11.224 0.453 0.228 1.978 1.981 1.974 1.974 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.185 0.220
13 11.240 0.371 0.241 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.224
15 11.226 0.395 0.217 1.983 1.974 1.976 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.237 0.239 0.223
17 11.224 0.372 0.231 1.983 1.974 1.976 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.224
19 11.246 0.436 0.205 1.982 1.976 1.975 1.980 1.973 0.004
0.007 0.008 0.006 0.005 0.218 0.240 0.231
21 11.240 0.371 0.241 1.983 1.973 1.975 1.983 1.972 0.002
0.007 0.008 0.004 0.005 0.248 0.245 0.225
23 11.247 0.436 0.205 1.982 1.976 1.975 1.980 1.973 0.004
0.007 0.008 0.006 0.005 0.219 0.241 0.231
25 11.198 0.326 0.260 1.979 1.974 1.978 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.227 0.233
26 11.190 0.330 0.249 1.980 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.228 0.232
27 11.176 0.319 0.253 1.981 1.973 1.976 1.979 1.975 0.004
0.004 0.006 0.005 0.006 0.235 0.230 0.230
28 11.195 0.342 0.242 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
29 11.194 0.322 0.261 1.978 1.974 1.977 1.981 1.973 0.005
0.004 0.005 0.003 0.007 0.244 0.226 0.232
30 11.195 0.343 0.241 1.981 1.973 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.241 0.227 0.232
37 11.202 0.399 0.205 1.982 1.976 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
39 11.217 0.417 0.198 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
41 11.200 0.396 0.207 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.222
43 11.213 0.410 0.200 1.983 1.975 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
45 11.206 0.405 0.202 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.223
47 11.218 0.420 0.197 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.227
49 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
50 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.164 0.314 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
52 11.167 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.171 0.319 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.227 0.226
54 11.168 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.762 1.900 -0.050 1.687 1.839 1.647 -0.082 -0.137 -0.072
0.007 0.006 0.006 0.007 0.005
8 6.757 1.899 -0.050 1.696 1.821 1.643 -0.081 -0.132 -0.071
0.007 0.006 0.007 0.007 0.005
9 6.756 1.864 -0.043 1.746 1.724 1.726 -0.087 -0.097 -0.105
0.006 0.004 0.006 0.006 0.007
10 6.747 1.906 -0.051 1.692 1.810 1.642 -0.079 -0.130 -0.075
0.007 0.006 0.007 0.007 0.005
11 6.767 1.897 -0.050 1.683 1.846 1.652 -0.081 -0.138 -0.074
0.007 0.006 0.007 0.007 0.005
12 6.760 1.898 -0.050 1.697 1.822 1.644 -0.082 -0.132 -0.071
0.007 0.006 0.007 0.007 0.005
14 6.807 1.871 -0.050 1.701 1.769 1.785 -0.086 -0.106 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.818 1.871 -0.051 1.725 1.771 1.778 -0.096 -0.105 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.816 1.869 -0.049 1.733 1.753 1.784 -0.097 -0.101 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.806 1.871 -0.050 1.732 1.772 1.753 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
22 6.803 1.870 -0.049 1.699 1.766 1.785 -0.087 -0.105 -0.112
0.008 0.007 0.005 0.008 0.007
24 6.805 1.871 -0.050 1.731 1.771 1.754 -0.097 -0.104 -0.106
0.008 0.007 0.005 0.008 0.007
31 6.804 1.862 -0.045 1.769 1.737 1.758 -0.105 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
32 6.802 1.863 -0.044 1.759 1.735 1.767 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
33 6.808 1.862 -0.044 1.769 1.741 1.760 -0.105 -0.106 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.786 1.864 -0.042 1.766 1.707 1.763 -0.103 -0.099 -0.102
0.007 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.044 1.769 1.737 1.758 -0.105 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
36 6.783 1.865 -0.042 1.765 1.706 1.761 -0.103 -0.099 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.837 1.860 -0.047 1.760 1.768 1.780 -0.102 -0.107 -0.112
0.008 0.007 0.007 0.009 0.006
40 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.837 1.859 -0.046 1.762 1.767 1.779 -0.102 -0.107 -0.111
0.008 0.007 0.007 0.009 0.006
44 6.823 1.858 -0.044 1.761 1.753 1.774 -0.103 -0.104 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.825 1.858 -0.045 1.743 1.775 1.776 -0.100 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.822 1.859 -0.044 1.762 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.767 1.755 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.044 1.766 1.752 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.767 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.771 1.753 1.781 -0.106 -0.105 -0.108
0.009 0.006 0.007 0.008 0.006
59 6.830 1.858 -0.044 1.766 1.756 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.827 1.858 -0.044 1.766 1.751 1.779 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.766 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.552 1.682 0.010 0.109 0.284 0.199 0.016 0.030 0.040
0.021 0.037 0.048 0.052 0.023
mulliken: Qtot = 867.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0410
* Maximum dynamic memory allocated = 883 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
1.00713727 0.65963327 0.37100622 1 1 Zn
0.50382369 0.65894608 0.37353497 1 2 Zn
1.01615045 0.32657824 0.37164978 1 3 Zn
0.48979171 0.32764654 0.35803398 1 4 Zn
1.00663814 0.99253357 0.37094436 1 5 Zn
0.50476482 0.99392164 0.37337713 1 6 Zn
0.68355950 0.65697937 0.38927882 2 7 O
0.18498518 0.65913580 0.38750450 2 8 O
0.65747969 0.32707511 0.39542173 2 9 O
0.18933607 0.32596467 0.38780193 2 10 O
0.68365826 0.99522548 0.38898226 2 11 O
0.18510455 0.99279404 0.38757718 2 12 O
0.23016270 0.15825275 0.35338967 1 13 Zn
0.42401140 0.15011361 0.34390986 2 14 O
0.73432522 0.82675285 0.35510118 1 15 Zn
0.92528825 0.82567992 0.34879328 2 16 O
0.23657927 0.82623799 0.35422998 1 17 Zn
0.42894591 0.82615452 0.35024162 2 18 O
0.73538662 0.49622464 0.35548594 1 19 Zn
0.92510003 0.48990912 0.34972398 2 20 O
0.23029623 0.49408528 0.35337886 1 21 Zn
0.42437531 0.50107005 0.34399985 2 22 O
0.73587103 0.15905664 0.35549592 1 23 Zn
0.92516173 0.16116528 0.34975964 2 24 O
0.49639334 0.15471128 0.27992641 1 25 Zn
0.99368607 0.82663687 0.28441589 1 26 Zn
0.49557483 0.82673250 0.28582177 1 27 Zn
0.99319062 0.49316897 0.28435901 1 28 Zn
0.49639144 0.49851180 0.28004751 1 29 Zn
0.99301650 0.16010342 0.28434066 1 30 Zn
0.18578755 0.15943847 0.28665966 2 31 O
0.68662141 0.82627883 0.28776300 2 32 O
0.18684960 0.82632151 0.28742863 2 33 O
0.68670411 0.49023426 0.28870809 2 34 O
0.18565310 0.49285232 0.28664665 2 35 O
0.68700411 0.16214527 0.28895109 2 36 O
0.24338383 0.99269466 0.25181112 1 37 Zn
0.43471765 0.98624151 0.25104379 2 38 O
0.74486288 0.66011199 0.25190704 1 39 Zn
0.93636016 0.65976494 0.25229719 2 40 O
0.24322297 0.66063746 0.25180363 1 41 Zn
0.43445613 0.66752273 0.25119519 2 42 O
0.74526539 0.32677125 0.25207295 1 43 Zn
0.93671913 0.32635465 0.25216393 2 44 O
0.24321904 0.32694803 0.25173912 1 45 Zn
0.43675563 0.32670152 0.25189146 2 46 O
0.74483785 0.99369369 0.25203424 1 47 Zn
0.93612696 0.99311446 0.25224300 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.54810104 0.33661694 0.44454542 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.7701 -92229.5345 -92229.5425 0.0563 -3.4745
Dipole moment in unit cell = -0.0000 -0.0000 -0.8469 D
Electric field for dipole correction = 0.000000 0.000000 0.000408 Ry/Bohr/e
siesta: 2 -92230.0291 -92229.5570 -92229.5653 0.0620 -3.6733
Dipole moment in unit cell = 0.0000 0.0000 0.1870 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000090 Ry/Bohr/e
siesta: 3 -92229.7281 -92229.6007 -92229.6089 0.0389 -3.5699
Dipole moment in unit cell = 0.0000 0.0000 0.2778 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000134 Ry/Bohr/e
siesta: 4 -92229.7202 -92229.6049 -92229.6131 0.0367 -3.5677
Dipole moment in unit cell = 0.0000 0.0000 0.7300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 5 -92229.7040 -92229.6271 -92229.6353 0.0220 -3.5641
Dipole moment in unit cell = 0.0000 0.0000 0.7231 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 6 -92229.6988 -92229.6389 -92229.6470 0.0155 -3.5497
Dipole moment in unit cell = 0.0000 0.0000 0.4733 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 7 -92229.6970 -92229.6519 -92229.6600 0.0100 -3.5318
Dipole moment in unit cell = 0.0000 0.0000 0.6966 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 8 -92229.6927 -92229.6602 -92229.6684 0.0062 -3.5363
Dipole moment in unit cell = 0.0000 0.0000 0.7143 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 9 -92229.6908 -92229.6709 -92229.6791 0.0032 -3.5318
Dipole moment in unit cell = 0.0000 0.0000 0.6869 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 10 -92229.6904 -92229.6779 -92229.6860 0.0015 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.6887 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 11 -92229.6904 -92229.6786 -92229.6867 0.0014 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.6854 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 12 -92229.6903 -92229.6849 -92229.6931 0.0006 -3.5308
Dipole moment in unit cell = 0.0000 0.0000 0.6862 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 13 -92229.6903 -92229.6851 -92229.6932 0.0006 -3.5308
Dipole moment in unit cell = 0.0000 0.0000 0.6895 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 14 -92229.6903 -92229.6879 -92229.6961 0.0002 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.6883 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: E_KS(eV) = -92229.6880
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.194926 -2.202077 -0.833075
----------------------------------------
Max 1.381786
Res 0.379934 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.917441 constrained
Stress-tensor-Voigt (kbar): -26.52 -34.42 -16.88 0.41 -0.74 -0.29
(Free)E + p*V (eV/cell) -92180.4783
Target enthalpy (eV/cell) -92229.6962
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.228 0.459 0.223 1.977 1.983 1.971 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.183 0.226
2 11.221 0.452 0.225 1.978 1.979 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.184 0.220
3 11.243 0.465 0.228 1.977 1.983 1.971 1.974 1.969 0.007
0.003 0.002 0.003 0.008 0.237 0.189 0.227
4 11.244 0.299 0.363 1.972 1.976 1.960 1.976 1.967 0.009
0.007 0.002 0.004 0.010 0.256 0.228 0.214
5 11.227 0.459 0.223 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.183 0.226
6 11.216 0.449 0.225 1.978 1.980 1.974 1.975 1.972 0.007
0.003 0.002 0.003 0.008 0.235 0.183 0.220
13 11.227 0.358 0.244 1.982 1.973 1.976 1.982 1.971 0.002
0.007 0.007 0.004 0.005 0.246 0.246 0.224
15 11.221 0.388 0.218 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.240 0.222
17 11.213 0.364 0.231 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.222
19 11.233 0.420 0.209 1.981 1.975 1.975 1.980 1.973 0.004
0.006 0.008 0.006 0.005 0.220 0.241 0.230
21 11.227 0.356 0.245 1.982 1.973 1.976 1.982 1.971 0.002
0.007 0.007 0.004 0.005 0.247 0.246 0.223
23 11.231 0.421 0.206 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.008 0.006 0.005 0.220 0.240 0.229
25 11.201 0.330 0.258 1.978 1.974 1.978 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.227 0.233
26 11.198 0.352 0.237 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.238 0.227 0.233
27 11.182 0.335 0.244 1.981 1.973 1.977 1.979 1.974 0.004
0.004 0.006 0.005 0.006 0.235 0.227 0.230
28 11.201 0.357 0.235 1.981 1.973 1.978 1.981 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.226 0.233
29 11.200 0.330 0.259 1.979 1.974 1.978 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.226 0.233
30 11.202 0.358 0.234 1.981 1.973 1.978 1.981 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.226 0.233
37 11.194 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
39 11.219 0.418 0.199 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
41 11.195 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
43 11.216 0.411 0.201 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.227
45 11.206 0.401 0.205 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.223
47 11.219 0.417 0.199 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
49 11.167 0.316 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
50 11.170 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.226 0.226
51 11.166 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
53 11.174 0.324 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.169 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.226 0.226
61 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.229
65 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
67 11.158 0.312 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.230
69 11.157 0.310 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.771 1.895 -0.049 1.689 1.852 1.650 -0.081 -0.139 -0.076
0.007 0.006 0.006 0.006 0.005
8 6.768 1.893 -0.049 1.695 1.841 1.647 -0.081 -0.135 -0.075
0.007 0.006 0.007 0.007 0.005
9 6.720 1.853 -0.032 1.735 1.702 1.704 -0.084 -0.088 -0.096
0.005 0.003 0.006 0.006 0.007
10 6.770 1.898 -0.051 1.701 1.831 1.647 -0.082 -0.134 -0.074
0.007 0.007 0.007 0.007 0.005
11 6.773 1.893 -0.049 1.687 1.857 1.651 -0.082 -0.140 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.766 1.893 -0.048 1.694 1.840 1.647 -0.080 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.807 1.870 -0.050 1.698 1.771 1.786 -0.087 -0.106 -0.111
0.009 0.007 0.005 0.008 0.007
16 6.819 1.870 -0.051 1.725 1.770 1.780 -0.096 -0.106 -0.110
0.009 0.007 0.005 0.008 0.007
18 6.823 1.869 -0.050 1.731 1.758 1.791 -0.095 -0.104 -0.112
0.009 0.007 0.005 0.008 0.007
20 6.808 1.871 -0.050 1.731 1.772 1.757 -0.096 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.812 1.871 -0.051 1.698 1.772 1.791 -0.086 -0.107 -0.113
0.009 0.007 0.005 0.008 0.007
24 6.809 1.870 -0.050 1.731 1.773 1.757 -0.096 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
31 6.800 1.862 -0.043 1.766 1.738 1.753 -0.104 -0.104 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.759 1.737 1.755 -0.103 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.765 1.741 1.753 -0.103 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.789 1.865 -0.043 1.770 1.715 1.755 -0.105 -0.101 -0.100
0.007 0.006 0.006 0.008 0.006
35 6.801 1.862 -0.044 1.767 1.738 1.754 -0.104 -0.104 -0.101
0.007 0.006 0.006 0.008 0.006
36 6.789 1.865 -0.043 1.770 1.714 1.756 -0.104 -0.101 -0.100
0.007 0.006 0.006 0.008 0.006
38 6.834 1.859 -0.046 1.765 1.767 1.773 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.827 1.860 -0.045 1.762 1.761 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.834 1.859 -0.046 1.765 1.767 1.773 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.763 1.761 1.773 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.045 1.744 1.773 1.776 -0.100 -0.110 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.859 -0.045 1.763 1.761 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.828 1.858 -0.045 1.767 1.752 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.767 1.750 1.780 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.580 1.721 0.008 0.107 0.297 0.192 0.013 0.029 0.037
0.018 0.035 0.049 0.051 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 885 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
1.00735305 0.65970314 0.37095057 1 1 Zn
0.50407520 0.65874065 0.37345193 1 2 Zn
1.01589433 0.32650248 0.37157175 1 3 Zn
0.49009251 0.32745107 0.35816941 1 4 Zn
1.00691073 0.99237052 0.37089734 1 5 Zn
0.50498130 0.99405089 0.37328016 1 6 Zn
0.68346584 0.65696968 0.38932795 2 7 O
0.18486497 0.65904814 0.38758299 2 8 O
0.65709567 0.32709069 0.39549367 2 9 O
0.18942493 0.32588511 0.38791015 2 10 O
0.68365184 0.99521344 0.38901489 2 11 O
0.18494894 0.99271289 0.38764310 2 12 O
0.22997998 0.15823587 0.35334781 1 13 Zn
0.42406893 0.15034445 0.34388615 2 14 O
0.73416957 0.82676349 0.35501390 1 15 Zn
0.92526850 0.82565041 0.34874744 2 16 O
0.23629773 0.82625691 0.35417544 1 17 Zn
0.42886087 0.82624577 0.35015622 2 18 O
0.73522676 0.49596444 0.35546203 1 19 Zn
0.92502975 0.48984498 0.34965133 2 20 O
0.23009892 0.49404078 0.35333485 1 21 Zn
0.42440528 0.50099819 0.34396993 2 22 O
0.73566331 0.15911278 0.35552830 1 23 Zn
0.92511276 0.16120483 0.34968451 2 24 O
0.49626032 0.15457877 0.27990369 1 25 Zn
0.99376060 0.82661705 0.28447369 1 26 Zn
0.49541561 0.82676850 0.28589534 1 27 Zn
0.99320655 0.49316288 0.28442342 1 28 Zn
0.49626924 0.49868571 0.28001533 1 29 Zn
0.99305493 0.16004669 0.28440598 1 30 Zn
0.18569903 0.15939337 0.28665626 2 31 O
0.68667067 0.82617718 0.28771865 2 32 O
0.18673231 0.82622488 0.28741736 2 33 O
0.68680652 0.49016466 0.28864502 2 34 O
0.18557826 0.49276256 0.28664633 2 35 O
0.68709252 0.16209501 0.28888068 2 36 O
0.24338299 0.99265614 0.25183347 1 37 Zn
0.43502031 0.98622032 0.25107402 2 38 O
0.74479909 0.66012961 0.25194594 1 39 Zn
0.93656270 0.65973633 0.25230527 2 40 O
0.24322305 0.66065389 0.25182481 1 41 Zn
0.43472564 0.66745645 0.25119938 2 42 O
0.74518710 0.32674712 0.25198684 1 43 Zn
0.93692971 0.32628166 0.25216255 2 44 O
0.24331630 0.32689540 0.25176659 1 45 Zn
0.43693829 0.32675433 0.25187568 2 46 O
0.74475772 0.99362969 0.25207127 1 47 Zn
0.93633277 0.99296657 0.25225325 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.54778826 0.33657238 0.44436892 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.6367 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.6941 -92229.6933 -92229.7015 0.0054 -3.5382
Dipole moment in unit cell = 0.0000 0.0000 0.6937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: 2 -92229.6958 -92229.6923 -92229.7004 0.0042 -3.5198
Dipole moment in unit cell = 0.0000 0.0000 0.6649 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 3 -92229.6936 -92229.6933 -92229.7015 0.0037 -3.5297
Dipole moment in unit cell = 0.0000 0.0000 0.7038 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: 4 -92229.6934 -92229.6931 -92229.7012 0.0023 -3.5314
Dipole moment in unit cell = 0.0000 0.0000 0.7051 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e
siesta: 5 -92229.6934 -92229.6931 -92229.7012 0.0020 -3.5320
Dipole moment in unit cell = 0.0000 0.0000 0.6708 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 6 -92229.6935 -92229.6932 -92229.7014 0.0010 -3.5326
Dipole moment in unit cell = 0.0000 0.0000 0.6639 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 7 -92229.6933 -92229.6932 -92229.7013 0.0003 -3.5325
Dipole moment in unit cell = 0.0000 0.0000 0.6686 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: E_KS(eV) = -92229.6932
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.307701 -2.172084 -0.784732
----------------------------------------
Max 1.382062
Res 0.374957 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.886575 constrained
Stress-tensor-Voigt (kbar): -26.39 -34.33 -17.04 0.39 -0.77 -0.28
(Free)E + p*V (eV/cell) -92180.5183
Target enthalpy (eV/cell) -92229.7013
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.228 0.459 0.224 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.183 0.226
2 11.222 0.453 0.225 1.978 1.979 1.974 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.184 0.220
3 11.245 0.466 0.227 1.977 1.983 1.971 1.974 1.969 0.007
0.003 0.002 0.003 0.008 0.237 0.188 0.227
4 11.243 0.297 0.365 1.972 1.976 1.960 1.975 1.968 0.009
0.007 0.003 0.004 0.010 0.256 0.229 0.214
5 11.228 0.459 0.223 1.977 1.982 1.972 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.183 0.226
6 11.217 0.450 0.225 1.978 1.980 1.974 1.975 1.972 0.007
0.003 0.002 0.003 0.008 0.236 0.183 0.220
13 11.228 0.359 0.244 1.982 1.973 1.976 1.982 1.971 0.002
0.007 0.007 0.004 0.005 0.247 0.246 0.224
15 11.221 0.388 0.218 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.240 0.222
17 11.214 0.365 0.231 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.222
19 11.235 0.421 0.209 1.982 1.975 1.975 1.980 1.973 0.004
0.006 0.008 0.006 0.005 0.220 0.241 0.230
21 11.228 0.358 0.245 1.982 1.973 1.976 1.982 1.971 0.002
0.007 0.007 0.004 0.005 0.247 0.246 0.223
23 11.233 0.422 0.206 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.008 0.006 0.005 0.220 0.240 0.229
25 11.201 0.330 0.258 1.978 1.974 1.978 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.227 0.233
26 11.197 0.350 0.238 1.980 1.974 1.978 1.980 1.974 0.005
0.004 0.005 0.004 0.006 0.238 0.227 0.233
27 11.181 0.334 0.245 1.981 1.973 1.977 1.979 1.974 0.004
0.004 0.006 0.005 0.006 0.235 0.227 0.230
28 11.201 0.355 0.235 1.981 1.973 1.978 1.981 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.226 0.233
29 11.200 0.329 0.259 1.979 1.974 1.978 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.226 0.233
30 11.201 0.356 0.235 1.981 1.973 1.978 1.981 1.974 0.005
0.004 0.005 0.004 0.006 0.239 0.226 0.233
37 11.195 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
39 11.219 0.418 0.199 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
41 11.195 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
43 11.216 0.411 0.201 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.227
45 11.206 0.401 0.204 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.223
47 11.219 0.418 0.198 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
49 11.167 0.316 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
50 11.170 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.226 0.226
51 11.166 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
53 11.174 0.323 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.169 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.229
65 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
67 11.158 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.230
69 11.157 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.770 1.895 -0.050 1.689 1.851 1.650 -0.081 -0.139 -0.076
0.007 0.006 0.006 0.006 0.005
8 6.767 1.894 -0.049 1.695 1.839 1.647 -0.081 -0.135 -0.075
0.007 0.006 0.007 0.007 0.005
9 6.723 1.853 -0.033 1.735 1.704 1.706 -0.084 -0.089 -0.097
0.005 0.003 0.006 0.006 0.007
10 6.768 1.899 -0.051 1.700 1.830 1.647 -0.082 -0.134 -0.074
0.007 0.006 0.007 0.007 0.005
11 6.772 1.893 -0.049 1.687 1.856 1.651 -0.082 -0.140 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.766 1.894 -0.049 1.694 1.839 1.647 -0.080 -0.135 -0.075
0.007 0.006 0.007 0.007 0.005
14 6.807 1.870 -0.050 1.698 1.770 1.786 -0.087 -0.106 -0.112
0.008 0.007 0.005 0.008 0.007
16 6.819 1.870 -0.051 1.725 1.770 1.780 -0.096 -0.105 -0.110
0.009 0.007 0.005 0.008 0.007
18 6.823 1.869 -0.050 1.731 1.758 1.791 -0.096 -0.104 -0.112
0.009 0.007 0.005 0.008 0.007
20 6.808 1.871 -0.050 1.731 1.772 1.756 -0.096 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.811 1.871 -0.051 1.698 1.772 1.790 -0.086 -0.107 -0.113
0.009 0.007 0.005 0.008 0.007
24 6.808 1.870 -0.050 1.731 1.773 1.757 -0.096 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
31 6.800 1.862 -0.043 1.766 1.737 1.754 -0.104 -0.104 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.043 1.759 1.736 1.756 -0.103 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.765 1.741 1.754 -0.104 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.788 1.865 -0.043 1.770 1.714 1.755 -0.104 -0.101 -0.100
0.007 0.006 0.006 0.008 0.006
35 6.801 1.862 -0.044 1.767 1.738 1.754 -0.104 -0.104 -0.101
0.007 0.006 0.006 0.008 0.006
36 6.788 1.865 -0.043 1.769 1.713 1.756 -0.104 -0.100 -0.100
0.007 0.006 0.006 0.008 0.006
38 6.834 1.859 -0.046 1.764 1.767 1.774 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.826 1.859 -0.045 1.762 1.760 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.834 1.859 -0.046 1.764 1.767 1.774 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.763 1.760 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.045 1.744 1.774 1.776 -0.100 -0.110 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.045 1.763 1.760 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.828 1.858 -0.045 1.767 1.752 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.767 1.751 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.578 1.718 0.008 0.108 0.296 0.193 0.013 0.029 0.037
0.019 0.036 0.049 0.051 0.021
mulliken: Qtot = 867.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0374
* Maximum dynamic memory allocated = 887 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
1.00583242 0.66004395 0.37201329 1 1 Zn
0.50486458 0.66088988 0.37458201 1 2 Zn
1.01311095 0.32712774 0.37256180 1 3 Zn
0.48891908 0.32567400 0.35790833 1 4 Zn
1.00576707 0.99384996 0.37199060 1 5 Zn
0.50491749 0.99369342 0.37459181 1 6 Zn
0.68243828 0.65815734 0.38879465 2 7 O
0.18454613 0.65995810 0.38658509 2 8 O
0.65725001 0.32724162 0.39477857 2 9 O
0.19187227 0.32682438 0.38693304 2 10 O
0.68268517 0.99548365 0.38846622 2 11 O
0.18427533 0.99339903 0.38666877 2 12 O
0.23318527 0.15793380 0.35331353 1 13 Zn
0.42465418 0.14901454 0.34433417 2 14 O
0.73512330 0.82711847 0.35647249 1 15 Zn
0.92643328 0.82606116 0.34905915 2 16 O
0.23671716 0.82692769 0.35483855 1 17 Zn
0.43024640 0.82599681 0.35056363 2 18 O
0.73577436 0.49652477 0.35569825 1 19 Zn
0.92685110 0.48940452 0.35017600 2 20 O
0.23330177 0.49556952 0.35331683 1 21 Zn
0.42397598 0.50490820 0.34431339 2 22 O
0.73541538 0.15891035 0.35567593 1 23 Zn
0.92716534 0.16321427 0.35025193 2 24 O
0.49578942 0.15420171 0.27987706 1 25 Zn
0.99471008 0.82747517 0.28373372 1 26 Zn
0.49530044 0.82736796 0.28564188 1 27 Zn
0.99395091 0.49382878 0.28362272 1 28 Zn
0.49561459 0.49775419 0.27977372 1 29 Zn
0.99389925 0.16095197 0.28362313 1 30 Zn
0.18557260 0.16050819 0.28665568 2 31 O
0.68718321 0.82733695 0.28807513 2 32 O
0.18678044 0.82731700 0.28750657 2 33 O
0.68628111 0.49151997 0.28937575 2 34 O
0.18555193 0.49372910 0.28669245 2 35 O
0.68664116 0.16253447 0.28947972 2 36 O
0.24249465 0.99328194 0.25188261 1 37 Zn
0.43305072 0.98782132 0.25101455 2 38 O
0.74343749 0.66068526 0.25193520 1 39 Zn
0.93449392 0.66003831 0.25214527 2 40 O
0.24234444 0.66122504 0.25188375 1 41 Zn
0.43315576 0.66597541 0.25130943 2 42 O
0.74385012 0.32734260 0.25244518 1 43 Zn
0.93474647 0.32721956 0.25208822 2 44 O
0.24233958 0.32744406 0.25176427 1 45 Zn
0.43472421 0.32653025 0.25199843 2 46 O
0.74341729 0.99444908 0.25195796 1 47 Zn
0.93440843 0.99446349 0.25211579 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.55537896 0.33682723 0.44510888 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2925 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.9694 -92229.9452 -92229.9534 0.0398 -3.4319
Dipole moment in unit cell = 0.0000 0.0000 0.9916 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: 2 -92230.2797 -92229.7606 -92229.7690 0.0526 -3.7174
Dipole moment in unit cell = 0.0000 0.0000 1.1475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e
siesta: 3 -92229.9185 -92229.9197 -92229.9277 0.0202 -3.5384
Dipole moment in unit cell = 0.0000 0.0000 1.1329 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000546 Ry/Bohr/e
siesta: 4 -92229.9173 -92229.9196 -92229.9278 0.0200 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 0.3888 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e
siesta: 5 -92229.9097 -92229.8940 -92229.9021 0.0123 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.4859 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 6 -92229.9074 -92229.8889 -92229.8972 0.0107 -3.5183
Dipole moment in unit cell = 0.0000 0.0000 0.8997 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 7 -92229.9022 -92229.8819 -92229.8901 0.0079 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8076 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 8 -92229.8990 -92229.8842 -92229.8925 0.0036 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.9422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 9 -92229.8980 -92229.8837 -92229.8919 0.0022 -3.5028
Dipole moment in unit cell = 0.0000 0.0000 0.9264 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 10 -92229.8978 -92229.8852 -92229.8935 0.0018 -3.5019
Dipole moment in unit cell = 0.0000 0.0000 0.9240 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 11 -92229.8977 -92229.8893 -92229.8975 0.0009 -3.5007
Dipole moment in unit cell = 0.0000 0.0000 0.9162 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: 12 -92229.8977 -92229.8928 -92229.9010 0.0005 -3.5018
Dipole moment in unit cell = 0.0000 0.0000 0.9139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: E_KS(eV) = -92229.8932
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.361500 -3.128954 -0.706084
----------------------------------------
Max 1.382826
Res 0.366984 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.750421 constrained
Stress-tensor-Voigt (kbar): -27.25 -35.11 -16.36 0.12 -0.65 -0.33
(Free)E + p*V (eV/cell) -92180.1120
Target enthalpy (eV/cell) -92229.9014
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.222 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.182 0.226
2 11.209 0.439 0.229 1.978 1.979 1.973 1.975 1.971 0.007
0.004 0.002 0.003 0.008 0.237 0.185 0.218
3 11.235 0.465 0.221 1.977 1.982 1.971 1.976 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.184 0.229
4 11.251 0.323 0.349 1.972 1.977 1.961 1.977 1.968 0.009
0.007 0.002 0.004 0.010 0.255 0.224 0.213
5 11.221 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.182 0.226
6 11.210 0.444 0.227 1.979 1.980 1.974 1.975 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.183 0.219
13 11.218 0.353 0.243 1.982 1.973 1.977 1.982 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.246 0.221
15 11.213 0.381 0.221 1.982 1.975 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.235 0.241 0.221
17 11.207 0.360 0.232 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.219
19 11.226 0.415 0.209 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.219 0.240 0.228
21 11.216 0.350 0.244 1.982 1.973 1.977 1.982 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.246 0.222
23 11.227 0.416 0.208 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.219 0.240 0.229
25 11.202 0.332 0.258 1.978 1.974 1.978 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.227 0.232
26 11.202 0.364 0.230 1.980 1.975 1.978 1.981 1.974 0.005
0.004 0.006 0.004 0.007 0.236 0.226 0.232
27 11.190 0.354 0.234 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
28 11.201 0.363 0.231 1.980 1.974 1.978 1.981 1.974 0.005
0.004 0.006 0.004 0.007 0.238 0.225 0.232
29 11.202 0.333 0.257 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.227 0.232
30 11.202 0.364 0.231 1.980 1.974 1.978 1.981 1.974 0.005
0.004 0.006 0.004 0.007 0.238 0.225 0.232
37 11.193 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
39 11.218 0.417 0.199 1.983 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
41 11.194 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.218 0.414 0.199 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
45 11.203 0.393 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.232 0.224
47 11.217 0.415 0.200 1.983 1.976 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
49 11.167 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.225
50 11.171 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
51 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.169 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.225
53 11.177 0.327 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
67 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.312 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.787 1.889 -0.049 1.694 1.868 1.657 -0.083 -0.142 -0.077
0.007 0.006 0.006 0.007 0.005
8 6.780 1.887 -0.048 1.698 1.856 1.650 -0.082 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.733 1.853 -0.033 1.737 1.716 1.708 -0.086 -0.092 -0.097
0.005 0.003 0.006 0.005 0.007
10 6.770 1.893 -0.049 1.696 1.846 1.648 -0.081 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
11 6.787 1.887 -0.048 1.691 1.872 1.656 -0.083 -0.143 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.780 1.887 -0.048 1.698 1.855 1.651 -0.082 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.814 1.871 -0.051 1.700 1.774 1.790 -0.088 -0.108 -0.112
0.009 0.007 0.005 0.009 0.007
16 6.815 1.870 -0.050 1.722 1.765 1.782 -0.095 -0.105 -0.109
0.009 0.007 0.005 0.008 0.007
18 6.823 1.869 -0.050 1.733 1.751 1.795 -0.095 -0.103 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.809 1.871 -0.050 1.729 1.769 1.761 -0.095 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.806 1.870 -0.049 1.698 1.771 1.785 -0.089 -0.107 -0.110
0.009 0.007 0.005 0.008 0.007
24 6.808 1.871 -0.050 1.727 1.769 1.762 -0.094 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
31 6.803 1.862 -0.044 1.765 1.743 1.752 -0.104 -0.105 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.790 1.864 -0.042 1.754 1.736 1.751 -0.101 -0.104 -0.099
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.763 1.745 1.750 -0.103 -0.106 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.788 1.865 -0.042 1.770 1.713 1.756 -0.104 -0.100 -0.100
0.007 0.006 0.006 0.008 0.005
35 6.803 1.862 -0.044 1.765 1.744 1.752 -0.104 -0.105 -0.101
0.007 0.006 0.006 0.008 0.006
36 6.788 1.865 -0.043 1.771 1.712 1.756 -0.104 -0.100 -0.100
0.007 0.006 0.006 0.008 0.005
38 6.836 1.859 -0.046 1.764 1.769 1.773 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.833 1.859 -0.045 1.762 1.769 1.772 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.763 1.764 1.771 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.045 1.745 1.774 1.774 -0.100 -0.110 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.827 1.859 -0.045 1.762 1.763 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.826 1.858 -0.045 1.767 1.751 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.769 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.766 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.573 1.718 0.008 0.107 0.309 0.184 0.013 0.027 0.034
0.017 0.036 0.049 0.052 0.019
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 887 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
1.00390618 0.66047566 0.37335947 1 1 Zn
0.50586451 0.66361238 0.37601352 1 2 Zn
1.00958515 0.32791978 0.37381592 1 3 Zn
0.48743265 0.32342292 0.35757761 1 4 Zn
1.00431837 0.99572402 0.37337547 1 5 Zn
0.50483666 0.99324060 0.37625333 1 6 Zn
0.68113665 0.65966179 0.38811910 2 7 O
0.18414225 0.66111078 0.38532102 2 8 O
0.65744553 0.32743280 0.39387273 2 9 O
0.19497239 0.32801417 0.38569531 2 10 O
0.68146065 0.99582594 0.38777120 2 11 O
0.18342206 0.99426818 0.38543457 2 12 O
0.23724551 0.15755116 0.35327010 1 13 Zn
0.42539554 0.14732990 0.34490170 2 14 O
0.73633142 0.82756814 0.35832013 1 15 Zn
0.92790874 0.82658147 0.34945401 2 16 O
0.23724847 0.82777739 0.35567853 1 17 Zn
0.43200149 0.82568144 0.35107971 2 18 O
0.73646802 0.49723456 0.35599749 1 19 Zn
0.92915826 0.48884658 0.35084061 2 20 O
0.23735893 0.49750604 0.35329400 1 21 Zn
0.42343218 0.50986115 0.34474846 2 22 O
0.73510132 0.15865393 0.35586295 1 23 Zn
0.92976540 0.16575968 0.35097069 2 24 O
0.49519293 0.15372408 0.27984333 1 25 Zn
0.99591282 0.82856217 0.28279638 1 26 Zn
0.49515456 0.82812733 0.28532081 1 27 Zn
0.99489382 0.49467229 0.28260845 1 28 Zn
0.49478532 0.49657420 0.27946765 1 29 Zn
0.99496879 0.16209872 0.28263146 1 30 Zn
0.18541244 0.16192037 0.28665493 2 31 O
0.68783247 0.82880607 0.28852668 2 32 O
0.18684139 0.82870042 0.28761958 2 33 O
0.68561556 0.49323677 0.29030139 2 34 O
0.18551858 0.49495345 0.28675087 2 35 O
0.68606940 0.16309114 0.29023854 2 36 O
0.24136937 0.99407465 0.25194485 1 37 Zn
0.43055578 0.98984936 0.25093922 2 38 O
0.74171271 0.66138913 0.25192160 1 39 Zn
0.93187332 0.66042083 0.25194260 2 40 O
0.24123147 0.66194853 0.25195841 1 41 Zn
0.43116714 0.66409933 0.25144884 2 42 O
0.74215652 0.32809691 0.25302577 1 43 Zn
0.93198089 0.32840764 0.25199407 2 44 O
0.24110234 0.32813906 0.25176133 1 45 Zn
0.43191956 0.32624640 0.25215392 2 46 O
0.74171934 0.99548702 0.25181442 1 47 Zn
0.93197082 0.99635968 0.25194166 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.56499434 0.33715007 0.44604621 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 2.1808 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001051 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.8304 -92229.8231 -92229.8313 0.0498 -3.3879
Dipole moment in unit cell = -0.0000 -0.0000 -3.7880 D
Electric field for dipole correction = 0.000000 0.000000 0.001826 Ry/Bohr/e
siesta: 2 -92230.7669 -92229.4139 -92229.4223 0.1159 -3.8733
Dipole moment in unit cell = 0.0000 0.0000 0.5932 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: 3 -92229.7487 -92229.7968 -92229.8055 0.0299 -3.4646
Dipole moment in unit cell = 0.0000 0.0000 0.6274 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 4 -92229.7470 -92229.7973 -92229.8057 0.0299 -3.4633
Dipole moment in unit cell = 0.0000 0.0000 0.8758 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 5 -92229.7329 -92229.7449 -92229.7534 0.0214 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 1.4449 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e
siesta: 6 -92229.7333 -92229.7257 -92229.7340 0.0139 -3.5234
Dipole moment in unit cell = 0.0000 0.0000 1.4245 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e
siesta: 7 -92229.7228 -92229.7106 -92229.7189 0.0096 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.9995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: 8 -92229.7176 -92229.6924 -92229.7007 0.0082 -3.4711
Dipole moment in unit cell = 0.0000 0.0000 1.1741 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 9 -92229.7133 -92229.6917 -92229.7001 0.0062 -3.4703
Dipole moment in unit cell = 0.0000 0.0000 1.2319 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000594 Ry/Bohr/e
siesta: 10 -92229.7105 -92229.6898 -92229.6982 0.0032 -3.4674
Dipole moment in unit cell = 0.0000 0.0000 1.2355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e
siesta: 11 -92229.7100 -92229.6953 -92229.7037 0.0017 -3.4670
Dipole moment in unit cell = 0.0000 0.0000 1.2048 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 12 -92229.7100 -92229.6977 -92229.7060 0.0012 -3.4663
Dipole moment in unit cell = 0.0000 0.0000 1.1976 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e
siesta: 13 -92229.7099 -92229.7025 -92229.7109 0.0006 -3.4672
Dipole moment in unit cell = 0.0000 0.0000 1.2002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e
siesta: 14 -92229.7099 -92229.7033 -92229.7116 0.0005 -3.4675
Dipole moment in unit cell = 0.0000 0.0000 1.1942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e
siesta: 15 -92229.7100 -92229.7053 -92229.7137 0.0004 -3.4671
Dipole moment in unit cell = 0.0000 0.0000 1.2044 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e
siesta: E_KS(eV) = -92229.7069
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.929756 -4.717230 0.222203
----------------------------------------
Max 1.383912
Res 0.424461 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.330911 constrained
Stress-tensor-Voigt (kbar): -28.83 -36.38 -15.77 -0.22 -0.36 -0.35
(Free)E + p*V (eV/cell) -92178.4981
Target enthalpy (eV/cell) -92229.7153
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.218 0.458 0.216 1.978 1.981 1.971 1.981 1.970 0.007
0.004 0.002 0.002 0.008 0.232 0.181 0.228
2 11.196 0.424 0.235 1.978 1.978 1.972 1.974 1.970 0.007
0.004 0.003 0.004 0.008 0.238 0.186 0.217
3 11.226 0.465 0.215 1.976 1.980 1.971 1.978 1.971 0.007
0.004 0.002 0.003 0.008 0.234 0.181 0.232
4 11.262 0.355 0.330 1.973 1.978 1.963 1.978 1.968 0.009
0.007 0.002 0.004 0.010 0.255 0.219 0.212
5 11.216 0.457 0.216 1.978 1.981 1.971 1.981 1.970 0.007
0.004 0.002 0.002 0.008 0.232 0.181 0.227
6 11.203 0.437 0.228 1.979 1.979 1.973 1.976 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.184 0.218
13 11.207 0.345 0.242 1.981 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.246 0.246 0.218
15 11.203 0.373 0.224 1.981 1.975 1.978 1.982 1.971 0.004
0.006 0.007 0.004 0.006 0.232 0.241 0.220
17 11.197 0.354 0.233 1.981 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.242 0.217
19 11.216 0.408 0.210 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.227
21 11.202 0.339 0.244 1.981 1.973 1.977 1.981 1.971 0.003
0.006 0.006 0.003 0.005 0.245 0.245 0.222
23 11.219 0.408 0.211 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.228
25 11.203 0.333 0.259 1.978 1.974 1.978 1.980 1.974 0.006
0.004 0.005 0.004 0.007 0.246 0.226 0.231
26 11.207 0.381 0.221 1.980 1.976 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.234 0.224 0.231
27 11.200 0.379 0.221 1.981 1.975 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.225 0.231
28 11.202 0.372 0.228 1.980 1.975 1.977 1.981 1.973 0.005
0.005 0.006 0.004 0.007 0.236 0.222 0.232
29 11.205 0.338 0.255 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.246 0.228 0.230
30 11.202 0.372 0.228 1.980 1.975 1.977 1.981 1.973 0.005
0.005 0.006 0.004 0.007 0.236 0.222 0.231
37 11.190 0.371 0.220 1.982 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.005 0.231 0.230 0.225
39 11.217 0.416 0.199 1.983 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.231 0.228
41 11.192 0.376 0.217 1.982 1.975 1.976 1.981 1.974 0.004
0.006 0.006 0.005 0.005 0.230 0.229 0.226
43 11.221 0.418 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.229
45 11.200 0.383 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.005 0.231 0.232 0.225
47 11.217 0.411 0.202 1.983 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.226 0.232 0.229
49 11.168 0.318 0.250 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.225
50 11.173 0.329 0.243 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
51 11.171 0.324 0.246 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
52 11.172 0.328 0.244 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.225
53 11.180 0.331 0.244 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.239 0.227 0.227
54 11.173 0.329 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.226
61 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.155 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.229
67 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.806 1.880 -0.049 1.699 1.887 1.664 -0.086 -0.146 -0.077
0.008 0.006 0.006 0.007 0.006
8 6.794 1.878 -0.046 1.701 1.875 1.656 -0.082 -0.142 -0.079
0.007 0.006 0.006 0.006 0.006
9 6.743 1.852 -0.034 1.739 1.730 1.709 -0.088 -0.095 -0.096
0.005 0.004 0.006 0.005 0.006
10 6.772 1.887 -0.046 1.691 1.863 1.650 -0.079 -0.140 -0.083
0.007 0.006 0.006 0.006 0.005
11 6.804 1.879 -0.048 1.697 1.889 1.662 -0.085 -0.145 -0.077
0.008 0.006 0.006 0.007 0.006
12 6.795 1.879 -0.046 1.704 1.873 1.656 -0.083 -0.141 -0.078
0.007 0.006 0.006 0.007 0.006
14 6.822 1.873 -0.053 1.701 1.778 1.795 -0.088 -0.110 -0.112
0.009 0.007 0.006 0.009 0.007
16 6.809 1.871 -0.049 1.717 1.757 1.784 -0.093 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.822 1.870 -0.050 1.735 1.741 1.799 -0.094 -0.103 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.809 1.871 -0.050 1.726 1.765 1.766 -0.092 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.800 1.869 -0.047 1.698 1.770 1.779 -0.092 -0.107 -0.106
0.009 0.007 0.005 0.008 0.007
24 6.808 1.871 -0.049 1.722 1.764 1.768 -0.091 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.806 1.863 -0.044 1.764 1.750 1.749 -0.103 -0.107 -0.100
0.007 0.006 0.006 0.008 0.006
32 6.782 1.865 -0.041 1.747 1.735 1.744 -0.099 -0.103 -0.097
0.007 0.006 0.006 0.007 0.005
33 6.800 1.863 -0.043 1.761 1.749 1.744 -0.102 -0.106 -0.099
0.007 0.006 0.006 0.008 0.005
34 6.787 1.865 -0.042 1.769 1.710 1.756 -0.104 -0.099 -0.100
0.007 0.006 0.006 0.008 0.005
35 6.805 1.863 -0.044 1.763 1.751 1.748 -0.103 -0.107 -0.100
0.007 0.006 0.006 0.008 0.006
36 6.788 1.865 -0.043 1.772 1.710 1.756 -0.105 -0.099 -0.100
0.007 0.006 0.006 0.008 0.005
38 6.837 1.860 -0.047 1.765 1.772 1.772 -0.104 -0.108 -0.108
0.008 0.007 0.006 0.009 0.006
40 6.827 1.859 -0.045 1.760 1.766 1.768 -0.103 -0.107 -0.106
0.008 0.007 0.006 0.008 0.006
42 6.831 1.858 -0.045 1.759 1.772 1.769 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.831 1.859 -0.046 1.763 1.769 1.769 -0.104 -0.108 -0.106
0.008 0.007 0.006 0.008 0.006
46 6.823 1.859 -0.045 1.745 1.773 1.772 -0.100 -0.111 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.827 1.859 -0.045 1.760 1.766 1.769 -0.103 -0.107 -0.106
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.750 1.782 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.824 1.858 -0.044 1.766 1.749 1.777 -0.105 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.770 1.749 1.782 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.569 1.721 0.008 0.107 0.324 0.172 0.013 0.025 0.031
0.015 0.037 0.048 0.052 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 887 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
1.00559064 0.66009813 0.37218226 1 1 Zn
0.50499009 0.66123161 0.37476169 1 2 Zn
1.01266839 0.32722716 0.37271921 1 3 Zn
0.48873251 0.32539144 0.35786682 1 4 Zn
1.00558524 0.99408519 0.37216443 1 5 Zn
0.50490734 0.99363658 0.37480037 1 6 Zn
0.68227490 0.65834618 0.38870985 2 7 O
0.18449544 0.66010278 0.38642643 2 8 O
0.65727456 0.32726562 0.39466487 2 9 O
0.19226139 0.32697372 0.38677769 2 10 O
0.68253147 0.99552662 0.38837898 2 11 O
0.18416823 0.99350812 0.38651386 2 12 O
0.23369490 0.15788577 0.35330807 1 13 Zn
0.42474723 0.14880308 0.34440541 2 14 O
0.73527494 0.82717491 0.35670440 1 15 Zn
0.92661848 0.82612647 0.34910872 2 16 O
0.23678385 0.82703434 0.35494398 1 17 Zn
0.43046670 0.82595723 0.35062841 2 18 O
0.73586143 0.49661386 0.35573581 1 19 Zn
0.92714069 0.48933449 0.35025942 2 20 O
0.23381102 0.49581259 0.35331396 1 21 Zn
0.42390772 0.50552989 0.34436800 2 22 O
0.73537596 0.15887816 0.35569941 1 23 Zn
0.92749169 0.16353376 0.35034215 2 24 O
0.49571455 0.15414176 0.27987283 1 25 Zn
0.99486105 0.82761160 0.28361607 1 26 Zn
0.49528213 0.82746328 0.28560158 1 27 Zn
0.99406926 0.49393465 0.28349541 1 28 Zn
0.49551050 0.49760608 0.27973530 1 29 Zn
0.99403350 0.16109591 0.28349866 1 30 Zn
0.18555250 0.16068545 0.28665558 2 31 O
0.68726470 0.82752135 0.28813181 2 32 O
0.18678809 0.82749064 0.28752076 2 33 O
0.68619757 0.49173546 0.28949193 2 34 O
0.18554775 0.49388278 0.28669978 2 35 O
0.68656939 0.16260434 0.28957496 2 36 O
0.24235341 0.99338144 0.25189042 1 37 Zn
0.43273756 0.98807587 0.25100510 2 38 O
0.74322100 0.66077361 0.25193350 1 39 Zn
0.93416498 0.66008632 0.25211983 2 40 O
0.24220474 0.66131585 0.25189312 1 41 Zn
0.43290615 0.66573993 0.25132693 2 42 O
0.74363754 0.32743728 0.25251806 1 43 Zn
0.93439934 0.32736869 0.25207640 2 44 O
0.24218428 0.32753129 0.25176390 1 45 Zn
0.43437217 0.32649462 0.25201795 2 46 O
0.74320417 0.99457936 0.25193994 1 47 Zn
0.93410247 0.99470150 0.25209394 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.55658587 0.33686775 0.44522653 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.7722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.9983 -92229.6596 -92229.6680 0.0430 -3.5832
Dipole moment in unit cell = -0.0000 -0.0000 -1.1700 D
Electric field for dipole correction = 0.000000 0.000000 0.000564 Ry/Bohr/e
siesta: 2 -92230.7227 -92229.6978 -92229.7059 0.0626 -3.5317
Dipole moment in unit cell = 0.0000 0.0000 0.3085 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000149 Ry/Bohr/e
siesta: 3 -92229.9273 -92229.7304 -92229.7391 0.0259 -3.4978
Dipole moment in unit cell = 0.0000 0.0000 0.3513 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e
siesta: 4 -92229.9252 -92229.7339 -92229.7423 0.0253 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 1.3105 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000632 Ry/Bohr/e
siesta: 5 -92229.9213 -92229.7935 -92229.8018 0.0170 -3.4622
Dipole moment in unit cell = 0.0000 0.0000 1.3672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000659 Ry/Bohr/e
siesta: 6 -92229.9148 -92229.8050 -92229.8133 0.0144 -3.4720
Dipole moment in unit cell = 0.0000 0.0000 1.0693 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e
siesta: 7 -92229.9077 -92229.8494 -92229.8577 0.0088 -3.4934
Dipole moment in unit cell = 0.0000 0.0000 0.9275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 8 -92229.9066 -92229.8554 -92229.8636 0.0071 -3.4883
Dipole moment in unit cell = 0.0000 0.0000 0.9337 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e
siesta: 9 -92229.9021 -92229.8814 -92229.8897 0.0024 -3.4956
Dipole moment in unit cell = 0.0000 0.0000 0.9258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: 10 -92229.9020 -92229.8820 -92229.8903 0.0023 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 0.9504 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 11 -92229.9017 -92229.8903 -92229.8986 0.0011 -3.4984
Dipole moment in unit cell = 0.0000 0.0000 0.9652 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 12 -92229.9015 -92229.8932 -92229.9015 0.0008 -3.4976
Dipole moment in unit cell = 0.0000 0.0000 0.9540 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 13 -92229.9016 -92229.8956 -92229.9039 0.0005 -3.4968
Dipole moment in unit cell = 0.0000 0.0000 0.9514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: E_KS(eV) = -92229.8981
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.305193 -3.350869 -0.531270
----------------------------------------
Max 1.383129
Res 0.370874 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.731711 constrained
Stress-tensor-Voigt (kbar): -27.39 -35.23 -16.27 0.08 -0.61 -0.33
(Free)E + p*V (eV/cell) -92180.0097
Target enthalpy (eV/cell) -92229.9064
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.222 0.458 0.220 1.978 1.982 1.971 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.182 0.227
2 11.207 0.437 0.230 1.978 1.979 1.973 1.975 1.971 0.007
0.004 0.002 0.003 0.008 0.237 0.185 0.218
3 11.234 0.465 0.220 1.977 1.982 1.971 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.184 0.229
4 11.252 0.327 0.346 1.972 1.977 1.962 1.977 1.968 0.009
0.007 0.002 0.004 0.010 0.255 0.224 0.213
5 11.221 0.457 0.220 1.978 1.982 1.971 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.182 0.226
6 11.209 0.443 0.227 1.979 1.980 1.974 1.976 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.183 0.219
13 11.217 0.352 0.243 1.982 1.973 1.977 1.982 1.971 0.002
0.007 0.007 0.003 0.005 0.246 0.246 0.221
15 11.211 0.380 0.221 1.982 1.975 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.235 0.241 0.221
17 11.205 0.359 0.232 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.219
19 11.225 0.414 0.209 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.218 0.240 0.228
21 11.214 0.349 0.244 1.982 1.973 1.977 1.982 1.971 0.002
0.006 0.007 0.003 0.005 0.246 0.246 0.222
23 11.226 0.415 0.208 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.219 0.240 0.228
25 11.202 0.332 0.258 1.978 1.974 1.978 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.226 0.232
26 11.202 0.367 0.229 1.980 1.975 1.978 1.981 1.974 0.005
0.004 0.006 0.005 0.007 0.236 0.226 0.232
27 11.191 0.357 0.232 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.231
28 11.201 0.364 0.231 1.980 1.974 1.978 1.981 1.974 0.005
0.004 0.006 0.004 0.007 0.238 0.224 0.232
29 11.202 0.334 0.257 1.978 1.974 1.977 1.980 1.973 0.006
0.004 0.005 0.004 0.007 0.245 0.227 0.231
30 11.202 0.365 0.230 1.980 1.974 1.978 1.981 1.974 0.005
0.004 0.006 0.004 0.007 0.237 0.224 0.232
37 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.224
39 11.218 0.417 0.199 1.983 1.976 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
41 11.194 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.218 0.415 0.199 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
45 11.203 0.392 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
47 11.217 0.414 0.200 1.983 1.976 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.232 0.228
49 11.168 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.225
50 11.171 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
51 11.169 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.225
53 11.177 0.327 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
67 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.157 0.312 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.790 1.888 -0.049 1.694 1.871 1.658 -0.084 -0.143 -0.077
0.007 0.006 0.006 0.007 0.005
8 6.782 1.886 -0.047 1.699 1.859 1.651 -0.082 -0.139 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.734 1.853 -0.034 1.737 1.718 1.708 -0.086 -0.092 -0.097
0.005 0.003 0.006 0.005 0.007
10 6.771 1.892 -0.049 1.696 1.848 1.648 -0.081 -0.137 -0.079
0.007 0.006 0.007 0.007 0.005
11 6.789 1.886 -0.048 1.692 1.874 1.657 -0.083 -0.143 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.782 1.886 -0.048 1.699 1.858 1.652 -0.082 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.815 1.872 -0.051 1.700 1.774 1.791 -0.088 -0.108 -0.112
0.009 0.007 0.005 0.009 0.007
16 6.814 1.870 -0.050 1.721 1.764 1.782 -0.094 -0.105 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.822 1.869 -0.050 1.733 1.750 1.795 -0.095 -0.103 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.809 1.871 -0.050 1.728 1.769 1.762 -0.094 -0.106 -0.105
0.008 0.007 0.005 0.008 0.007
22 6.806 1.870 -0.049 1.698 1.771 1.785 -0.089 -0.107 -0.109
0.009 0.007 0.005 0.008 0.007
24 6.808 1.871 -0.050 1.726 1.768 1.763 -0.094 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
31 6.803 1.862 -0.044 1.765 1.744 1.751 -0.103 -0.105 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.789 1.864 -0.042 1.753 1.736 1.750 -0.101 -0.104 -0.099
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.763 1.745 1.749 -0.103 -0.106 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.788 1.865 -0.042 1.770 1.712 1.756 -0.104 -0.100 -0.100
0.007 0.006 0.006 0.008 0.005
35 6.804 1.862 -0.044 1.765 1.745 1.751 -0.103 -0.106 -0.100
0.007 0.006 0.006 0.008 0.006
36 6.788 1.865 -0.043 1.771 1.712 1.756 -0.104 -0.100 -0.100
0.007 0.006 0.006 0.008 0.005
38 6.836 1.859 -0.046 1.764 1.770 1.773 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.833 1.859 -0.045 1.762 1.770 1.771 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.046 1.763 1.765 1.771 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.045 1.745 1.774 1.774 -0.100 -0.110 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.827 1.859 -0.045 1.761 1.763 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.826 1.858 -0.044 1.767 1.751 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.769 1.750 1.781 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.841 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.573 1.718 0.008 0.107 0.311 0.182 0.013 0.026 0.034
0.016 0.036 0.049 0.052 0.019
mulliken: Qtot = 867.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0366
* Maximum dynamic memory allocated = 888 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
1.00551090 0.66068881 0.37392698 1 1 Zn
0.50476390 0.66136852 0.37572659 1 2 Zn
1.01442733 0.32764180 0.37453111 1 3 Zn
0.48691013 0.32778178 0.35808541 1 4 Zn
1.00533678 0.99450191 0.37387843 1 5 Zn
0.50406564 0.99348783 0.37585359 1 6 Zn
0.68270114 0.65924430 0.38877230 2 7 O
0.18302760 0.66079409 0.38594315 2 8 O
0.65577365 0.32764964 0.39399038 2 9 O
0.19361070 0.32753242 0.38587354 2 10 O
0.68262552 0.99640185 0.38839603 2 11 O
0.18292308 0.99440557 0.38602609 2 12 O
0.23635631 0.15866237 0.35292655 1 13 Zn
0.42680378 0.14697985 0.34478287 2 14 O
0.73608235 0.82766156 0.35679105 1 15 Zn
0.92782966 0.82730442 0.34917763 2 16 O
0.23630988 0.82788479 0.35546566 1 17 Zn
0.43141611 0.82782857 0.35064948 2 18 O
0.73607818 0.49568907 0.35563384 1 19 Zn
0.92735105 0.49001279 0.35031180 2 20 O
0.23646201 0.49625686 0.35295350 1 21 Zn
0.42699618 0.50685083 0.34486263 2 22 O
0.73582248 0.15962360 0.35573442 1 23 Zn
0.92768873 0.16485076 0.35043287 2 24 O
0.49479248 0.15335556 0.27985599 1 25 Zn
0.99511547 0.82838304 0.28301762 1 26 Zn
0.49435460 0.82781748 0.28575111 1 27 Zn
0.99485944 0.49470331 0.28302128 1 28 Zn
0.49438465 0.49718372 0.27982493 1 29 Zn
0.99494784 0.16191123 0.28305951 1 30 Zn
0.18501423 0.16174798 0.28659152 2 31 O
0.68766330 0.82854786 0.28852912 2 32 O
0.18633326 0.82838298 0.28760871 2 33 O
0.68590653 0.49297927 0.28993029 2 34 O
0.18493589 0.49465088 0.28661096 2 35 O
0.68599668 0.16317567 0.28985581 2 36 O
0.24052674 0.99417773 0.25206454 1 37 Zn
0.43260177 0.98904889 0.25108327 2 38 O
0.74142343 0.66185209 0.25237771 1 39 Zn
0.93306015 0.66086497 0.25194663 2 40 O
0.24066964 0.66213615 0.25213891 1 41 Zn
0.43313912 0.66450093 0.25141951 2 42 O
0.74190783 0.32826717 0.25258567 1 43 Zn
0.93300366 0.32820634 0.25189261 2 44 O
0.24079714 0.32816059 0.25201311 1 45 Zn
0.43333131 0.32595756 0.25202673 2 46 O
0.74155457 0.99472423 0.25229145 1 47 Zn
0.93312879 0.99559955 0.25195241 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.56620125 0.33713970 0.44526800 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 2.1447 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001034 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.1071 -92229.9455 -92229.9538 0.0609 -3.4291
Dipole moment in unit cell = -0.0000 -0.0000 -5.5542 D
Electric field for dipole correction = 0.000000 0.000000 0.002677 Ry/Bohr/e
siesta: 2 -92231.4612 -92229.7318 -92229.7401 0.1009 -4.0854
Dipole moment in unit cell = 0.0000 0.0000 0.6705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 3 -92230.0630 -92229.9683 -92229.9769 0.0353 -3.4584
Dipole moment in unit cell = 0.0000 0.0000 0.7782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e
siesta: 4 -92230.0598 -92229.9682 -92229.9766 0.0348 -3.4550
Dipole moment in unit cell = 0.0000 0.0000 0.4435 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 5 -92230.0585 -92229.9798 -92229.9882 0.0283 -3.5025
Dipole moment in unit cell = 0.0000 0.0000 1.1822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e
siesta: 6 -92230.0497 -92229.9883 -92229.9967 0.0168 -3.5309
Dipole moment in unit cell = 0.0000 0.0000 1.3187 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000636 Ry/Bohr/e
siesta: 7 -92230.0490 -92229.9910 -92229.9992 0.0168 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.9815 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: 8 -92230.0393 -92230.0057 -92230.0139 0.0077 -3.4865
Dipole moment in unit cell = 0.0000 0.0000 0.9845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 9 -92230.0386 -92230.0073 -92230.0156 0.0069 -3.4838
Dipole moment in unit cell = 0.0000 0.0000 1.1309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e
siesta: 10 -92230.0352 -92230.0198 -92230.0282 0.0030 -3.4802
Dipole moment in unit cell = 0.0000 0.0000 1.1097 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: 11 -92230.0351 -92230.0214 -92230.0298 0.0023 -3.4798
Dipole moment in unit cell = 0.0000 0.0000 1.1133 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e
siesta: 12 -92230.0350 -92230.0267 -92230.0350 0.0009 -3.4811
Dipole moment in unit cell = 0.0000 0.0000 1.0992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000530 Ry/Bohr/e
siesta: 13 -92230.0350 -92230.0280 -92230.0363 0.0006 -3.4810
Dipole moment in unit cell = 0.0000 0.0000 1.1075 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 14 -92230.0349 -92230.0304 -92230.0387 0.0003 -3.4816
Dipole moment in unit cell = 0.0000 0.0000 1.1095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: E_KS(eV) = -92230.0318
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.107383 -4.402406 -0.874808
----------------------------------------
Max 1.385086
Res 0.366109 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.472056 constrained
Stress-tensor-Voigt (kbar): -28.03 -34.86 -16.38 -0.00 -0.48 -0.16
(Free)E + p*V (eV/cell) -92179.8964
Target enthalpy (eV/cell) -92230.0401
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.222 0.462 0.216 1.979 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.181 0.226
2 11.208 0.441 0.228 1.979 1.978 1.974 1.975 1.971 0.007
0.004 0.003 0.003 0.008 0.235 0.185 0.219
3 11.238 0.477 0.213 1.978 1.982 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.182 0.229
4 11.248 0.337 0.340 1.973 1.977 1.963 1.978 1.966 0.009
0.007 0.002 0.004 0.010 0.250 0.221 0.211
5 11.221 0.461 0.216 1.979 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.181 0.225
6 11.202 0.437 0.227 1.979 1.979 1.974 1.975 1.971 0.007
0.004 0.002 0.003 0.008 0.234 0.183 0.219
13 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.245 0.220
15 11.210 0.381 0.219 1.982 1.975 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.234 0.240 0.221
17 11.203 0.361 0.230 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.242 0.218
19 11.221 0.411 0.209 1.982 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.229
21 11.211 0.351 0.240 1.982 1.974 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.245 0.220
23 11.220 0.411 0.209 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.228
25 11.200 0.330 0.259 1.978 1.974 1.978 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.226 0.231
26 11.202 0.372 0.225 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.226 0.230
27 11.194 0.366 0.227 1.981 1.974 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.230
28 11.200 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.230
29 11.202 0.334 0.258 1.978 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.225 0.231
30 11.201 0.371 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.230
37 11.194 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.230 0.224
39 11.216 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.231 0.227
41 11.196 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.225
43 11.218 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.202 0.388 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.225
47 11.216 0.413 0.200 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.231 0.228
49 11.168 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.225
50 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.171 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.177 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.789 1.887 -0.049 1.695 1.874 1.655 -0.084 -0.143 -0.077
0.007 0.006 0.006 0.006 0.005
8 6.790 1.881 -0.047 1.703 1.868 1.652 -0.084 -0.140 -0.076
0.007 0.006 0.006 0.007 0.006
9 6.760 1.854 -0.037 1.744 1.745 1.715 -0.089 -0.102 -0.098
0.005 0.004 0.007 0.005 0.007
10 6.780 1.888 -0.048 1.700 1.858 1.649 -0.082 -0.138 -0.079
0.008 0.006 0.006 0.007 0.005
11 6.791 1.884 -0.048 1.693 1.879 1.657 -0.084 -0.144 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.791 1.881 -0.047 1.704 1.868 1.653 -0.084 -0.140 -0.076
0.007 0.006 0.006 0.007 0.006
14 6.817 1.871 -0.051 1.701 1.774 1.795 -0.090 -0.108 -0.112
0.009 0.007 0.005 0.009 0.007
16 6.809 1.871 -0.049 1.722 1.753 1.783 -0.095 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.821 1.870 -0.050 1.736 1.742 1.798 -0.095 -0.102 -0.114
0.009 0.007 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.730 1.757 1.756 -0.095 -0.104 -0.103
0.008 0.006 0.005 0.008 0.007
22 6.817 1.871 -0.051 1.698 1.775 1.795 -0.089 -0.109 -0.112
0.009 0.007 0.005 0.009 0.007
24 6.799 1.871 -0.048 1.729 1.758 1.758 -0.094 -0.104 -0.103
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.107 -0.101
0.008 0.006 0.006 0.008 0.006
32 6.791 1.864 -0.042 1.751 1.736 1.754 -0.100 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.760 1.747 1.751 -0.102 -0.106 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.789 1.864 -0.042 1.769 1.712 1.759 -0.104 -0.100 -0.101
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.106 -0.101
0.008 0.006 0.006 0.008 0.006
36 6.789 1.864 -0.042 1.769 1.712 1.758 -0.104 -0.100 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.836 1.860 -0.046 1.762 1.769 1.775 -0.102 -0.107 -0.110
0.008 0.007 0.006 0.009 0.006
40 6.826 1.859 -0.045 1.760 1.764 1.769 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.830 1.859 -0.045 1.758 1.768 1.773 -0.102 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.765 1.769 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.821 1.859 -0.045 1.744 1.771 1.773 -0.099 -0.110 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.045 1.760 1.764 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.756 1.779 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.756 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.827 1.858 -0.045 1.768 1.750 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.769 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.749 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.558 1.697 0.009 0.111 0.324 0.176 0.015 0.023 0.031
0.015 0.039 0.049 0.053 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 891 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
1.00551575 0.66065286 0.37382080 1 1 Zn
0.50477766 0.66136019 0.37566787 1 2 Zn
1.01432028 0.32761656 0.37442085 1 3 Zn
0.48702103 0.32763632 0.35807210 1 4 Zn
1.00535190 0.99447655 0.37377412 1 5 Zn
0.50411686 0.99349689 0.37578949 1 6 Zn
0.68267520 0.65918964 0.38876850 2 7 O
0.18311693 0.66075202 0.38597256 2 8 O
0.65586499 0.32762627 0.39403143 2 9 O
0.19352859 0.32749842 0.38592856 2 10 O
0.68261980 0.99634859 0.38839500 2 11 O
0.18299886 0.99435096 0.38605577 2 12 O
0.23619435 0.15861511 0.35294977 1 13 Zn
0.42667863 0.14709080 0.34475990 2 14 O
0.73603321 0.82763194 0.35678577 1 15 Zn
0.92775595 0.82723273 0.34917343 2 16 O
0.23633872 0.82783304 0.35543391 1 17 Zn
0.43135833 0.82771469 0.35064820 2 18 O
0.73606499 0.49574535 0.35564004 1 19 Zn
0.92733825 0.48997151 0.35030861 2 20 O
0.23630068 0.49622983 0.35297544 1 21 Zn
0.42680823 0.50677044 0.34483253 2 22 O
0.73579530 0.15957824 0.35573229 1 23 Zn
0.92767674 0.16477061 0.35042735 2 24 O
0.49484859 0.15340341 0.27985701 1 25 Zn
0.99509999 0.82833609 0.28305404 1 26 Zn
0.49441105 0.82779592 0.28574201 1 27 Zn
0.99481135 0.49465653 0.28305013 1 28 Zn
0.49445317 0.49720942 0.27981947 1 29 Zn
0.99489219 0.16186161 0.28308623 1 30 Zn
0.18504698 0.16168332 0.28659541 2 31 O
0.68763905 0.82848539 0.28850494 2 32 O
0.18636094 0.82832867 0.28760336 2 33 O
0.68592424 0.49290357 0.28990361 2 34 O
0.18497313 0.49460414 0.28661636 2 35 O
0.68603153 0.16314090 0.28983872 2 36 O
0.24063791 0.99412927 0.25205394 1 37 Zn
0.43261004 0.98898968 0.25107851 2 38 O
0.74153283 0.66178645 0.25235068 1 39 Zn
0.93312739 0.66081758 0.25195717 2 40 O
0.24076307 0.66208623 0.25212395 1 41 Zn
0.43312494 0.66457633 0.25141388 2 42 O
0.74201309 0.32821667 0.25258156 1 43 Zn
0.93308859 0.32815536 0.25190379 2 44 O
0.24088155 0.32812230 0.25199795 1 45 Zn
0.43339466 0.32599025 0.25202619 2 46 O
0.74165496 0.99471541 0.25227006 1 47 Zn
0.93318805 0.99554490 0.25196103 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.56561609 0.33712315 0.44526547 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0483 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.0361 -92230.0344 -92230.0427 0.0143 -3.4860
Dipole moment in unit cell = 0.0000 0.0000 1.3833 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e
siesta: 2 -92230.0378 -92230.0339 -92230.0422 0.0059 -3.4757
Dipole moment in unit cell = 0.0000 0.0000 1.1211 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e
siesta: 3 -92230.0357 -92230.0345 -92230.0428 0.0109 -3.4833
Dipole moment in unit cell = 0.0000 0.0000 1.1070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 4 -92230.0357 -92230.0349 -92230.0432 0.0068 -3.4800
Dipole moment in unit cell = 0.0000 0.0000 1.1074 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 5 -92230.0356 -92230.0350 -92230.0433 0.0049 -3.4786
Dipole moment in unit cell = 0.0000 0.0000 1.1075 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 6 -92230.0357 -92230.0354 -92230.0438 0.0012 -3.4816
Dipole moment in unit cell = 0.0000 0.0000 1.1064 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e
siesta: 7 -92230.0357 -92230.0355 -92230.0438 0.0011 -3.4817
Dipole moment in unit cell = 0.0000 0.0000 1.0986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e
siesta: 8 -92230.0357 -92230.0356 -92230.0439 0.0002 -3.4819
Dipole moment in unit cell = 0.0000 0.0000 1.0983 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e
siesta: E_KS(eV) = -92230.0357
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.200836 -4.338351 -0.882814
----------------------------------------
Max 1.385209
Res 0.364555 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.474383 constrained
Stress-tensor-Voigt (kbar): -27.99 -34.89 -16.38 0.00 -0.49 -0.18
(Free)E + p*V (eV/cell) -92179.9163
Target enthalpy (eV/cell) -92230.0440
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.222 0.462 0.216 1.979 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.181 0.226
2 11.208 0.440 0.228 1.979 1.978 1.974 1.975 1.971 0.007
0.004 0.003 0.003 0.008 0.236 0.185 0.219
3 11.238 0.477 0.214 1.978 1.982 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.182 0.229
4 11.248 0.336 0.340 1.973 1.977 1.963 1.978 1.966 0.009
0.007 0.002 0.004 0.010 0.251 0.221 0.211
5 11.221 0.461 0.216 1.979 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.181 0.226
6 11.203 0.437 0.227 1.979 1.979 1.974 1.975 1.971 0.007
0.004 0.002 0.003 0.008 0.234 0.183 0.219
13 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.245 0.220
15 11.210 0.381 0.219 1.982 1.975 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.234 0.240 0.221
17 11.203 0.361 0.231 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.242 0.218
19 11.222 0.412 0.209 1.982 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.229
21 11.211 0.351 0.240 1.982 1.973 1.977 1.982 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.220 0.411 0.209 1.981 1.976 1.975 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.217 0.240 0.228
25 11.200 0.331 0.259 1.978 1.974 1.978 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.226 0.231
26 11.202 0.372 0.225 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.226 0.231
27 11.193 0.365 0.228 1.981 1.974 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.230
28 11.200 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.230
29 11.202 0.334 0.258 1.978 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.225 0.231
30 11.201 0.370 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.230
37 11.194 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.230 0.224
39 11.216 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.231 0.227
41 11.196 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.225
43 11.218 0.416 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.202 0.388 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.225
47 11.216 0.413 0.200 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.226 0.231 0.228
49 11.168 0.318 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.225
50 11.172 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.225
52 11.171 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.177 0.328 0.246 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.157 0.312 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
71 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.789 1.887 -0.049 1.695 1.874 1.655 -0.084 -0.143 -0.077
0.007 0.006 0.006 0.006 0.005
8 6.790 1.881 -0.047 1.703 1.868 1.652 -0.084 -0.140 -0.076
0.007 0.006 0.006 0.007 0.006
9 6.758 1.854 -0.037 1.744 1.743 1.715 -0.088 -0.101 -0.098
0.005 0.004 0.007 0.005 0.007
10 6.779 1.888 -0.048 1.700 1.858 1.649 -0.082 -0.138 -0.079
0.008 0.006 0.006 0.007 0.005
11 6.791 1.884 -0.048 1.693 1.879 1.657 -0.084 -0.144 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.790 1.881 -0.047 1.703 1.867 1.653 -0.084 -0.140 -0.076
0.007 0.006 0.006 0.007 0.006
14 6.817 1.871 -0.051 1.701 1.774 1.795 -0.090 -0.108 -0.112
0.009 0.007 0.005 0.009 0.007
16 6.809 1.871 -0.049 1.722 1.754 1.783 -0.095 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.821 1.870 -0.050 1.736 1.743 1.798 -0.095 -0.102 -0.114
0.009 0.007 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.730 1.758 1.757 -0.095 -0.104 -0.103
0.008 0.006 0.005 0.008 0.007
22 6.816 1.871 -0.051 1.698 1.775 1.795 -0.089 -0.109 -0.112
0.009 0.007 0.005 0.009 0.007
24 6.799 1.871 -0.048 1.729 1.758 1.758 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.106 -0.101
0.008 0.006 0.006 0.008 0.006
32 6.791 1.864 -0.042 1.751 1.736 1.754 -0.100 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.760 1.747 1.751 -0.102 -0.106 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.789 1.864 -0.042 1.769 1.712 1.759 -0.104 -0.100 -0.101
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.766 1.749 1.754 -0.104 -0.106 -0.101
0.008 0.006 0.006 0.008 0.006
36 6.789 1.864 -0.042 1.769 1.712 1.758 -0.104 -0.100 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.836 1.860 -0.046 1.762 1.769 1.775 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.009 0.006
40 6.826 1.859 -0.045 1.760 1.764 1.769 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.830 1.859 -0.045 1.758 1.768 1.773 -0.102 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.765 1.769 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.822 1.859 -0.045 1.744 1.772 1.773 -0.099 -0.110 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.045 1.760 1.764 1.770 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.756 1.779 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.756 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.827 1.858 -0.045 1.768 1.750 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.769 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.749 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.841 1.859 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.559 1.699 0.009 0.110 0.323 0.176 0.014 0.023 0.032
0.015 0.039 0.049 0.053 0.017
mulliken: Qtot = 867.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0344
* Maximum dynamic memory allocated = 892 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
1.00321836 0.66125227 0.37457441 1 1 Zn
0.50448709 0.66215276 0.37702164 1 2 Zn
1.01597231 0.32815983 0.37529841 1 3 Zn
0.48430584 0.32787069 0.35888486 1 4 Zn
1.00314530 0.99481374 0.37456933 1 5 Zn
0.50489383 0.99351755 0.37740086 1 6 Zn
0.68440723 0.65873376 0.38932131 2 7 O
0.18384030 0.65991243 0.38620175 2 8 O
0.65546347 0.32803999 0.39288937 2 9 O
0.19573857 0.32790132 0.38547682 2 10 O
0.68364636 0.99748024 0.38896166 2 11 O
0.18372323 0.99650277 0.38631944 2 12 O
0.23534768 0.15921658 0.35237572 1 13 Zn
0.42949868 0.14846585 0.34503292 2 14 O
0.73627172 0.82833090 0.35570449 1 15 Zn
0.92920694 0.82832733 0.34918959 2 16 O
0.23617103 0.82835271 0.35531847 1 17 Zn
0.43089832 0.82846360 0.35057997 2 18 O
0.73618234 0.49535908 0.35548327 1 19 Zn
0.92747987 0.49084902 0.35032297 2 20 O
0.23528909 0.49678783 0.35240649 1 21 Zn
0.43013057 0.50686617 0.34514089 2 22 O
0.73656832 0.16049270 0.35551386 1 23 Zn
0.92742822 0.16539281 0.35042299 2 24 O
0.49522959 0.15339485 0.28011583 1 25 Zn
0.99379452 0.82855265 0.28337447 1 26 Zn
0.49406924 0.82757019 0.28610866 1 27 Zn
0.99334071 0.49498769 0.28352295 1 28 Zn
0.49486992 0.49673473 0.28001823 1 29 Zn
0.99339403 0.16224464 0.28355550 1 30 Zn
0.18501070 0.16233321 0.28659243 2 31 O
0.68687509 0.82897179 0.28890129 2 32 O
0.18605134 0.82881186 0.28777408 2 33 O
0.68520314 0.49348784 0.28973637 2 34 O
0.18495792 0.49511337 0.28659162 2 35 O
0.68514348 0.16401870 0.28962757 2 36 O
0.23835125 0.99457331 0.25209943 1 37 Zn
0.43287239 0.98794329 0.25107662 2 38 O
0.73972247 0.66249633 0.25280678 1 39 Zn
0.93290580 0.66177515 0.25181692 2 40 O
0.23913343 0.66286837 0.25213515 1 41 Zn
0.43391259 0.66484623 0.25147315 2 42 O
0.74048117 0.32866306 0.25240327 1 43 Zn
0.93273452 0.32876464 0.25171000 2 44 O
0.23909237 0.32853246 0.25195303 1 45 Zn
0.43354622 0.32550449 0.25203206 2 46 O
0.74023022 0.99473329 0.25268170 1 47 Zn
0.93309551 0.99594813 0.25183071 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.57480441 0.33751101 0.44554349 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 2.8675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001382 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2839 -92229.7543 -92229.7626 0.0491 -3.5186
Dipole moment in unit cell = -0.0000 -0.0000 -11.8593 D
Electric field for dipole correction = 0.000000 0.000000 0.005716 Ry/Bohr/e
siesta: 2 -92238.1415 -92229.2230 -92229.2314 0.9236 -3.8679
Dipole moment in unit cell = 0.0000 0.0000 2.2880 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001103 Ry/Bohr/e
siesta: 3 -92230.2259 -92229.7726 -92229.8367 0.0416 -3.4897
Dipole moment in unit cell = 0.0000 0.0000 0.8871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 4 -92230.1761 -92229.8047 -92229.8131 0.0300 -3.4638
Dipole moment in unit cell = 0.0000 0.0000 0.9883 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 5 -92230.1745 -92229.8050 -92229.8135 0.0300 -3.4636
Dipole moment in unit cell = 0.0000 0.0000 1.6715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 6 -92230.1710 -92229.9640 -92229.9725 0.0172 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 1.2343 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e
siesta: 7 -92230.1685 -92230.0050 -92230.0134 0.0120 -3.5211
Dipole moment in unit cell = 0.0000 0.0000 1.0552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 8 -92230.1662 -92230.0382 -92230.0465 0.0113 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 1.1089 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 9 -92230.1611 -92230.1162 -92230.1245 0.0053 -3.4779
Dipole moment in unit cell = 0.0000 0.0000 1.1384 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e
siesta: 10 -92230.1598 -92230.1225 -92230.1309 0.0037 -3.4773
Dipole moment in unit cell = 0.0000 0.0000 1.1704 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 11 -92230.1586 -92230.1435 -92230.1519 0.0015 -3.4826
Dipole moment in unit cell = 0.0000 0.0000 1.1716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: 12 -92230.1585 -92230.1494 -92230.1578 0.0009 -3.4838
Dipole moment in unit cell = 0.0000 0.0000 1.1495 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 13 -92230.1585 -92230.1501 -92230.1585 0.0007 -3.4834
Dipole moment in unit cell = 0.0000 0.0000 1.1511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e
siesta: 14 -92230.1584 -92230.1538 -92230.1622 0.0003 -3.4837
Dipole moment in unit cell = 0.0000 0.0000 1.1432 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e
siesta: E_KS(eV) = -92230.1545
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.105707 -5.104580 -0.916108
----------------------------------------
Max 1.386379
Res 0.357338 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.398799 constrained
Stress-tensor-Voigt (kbar): -25.36 -34.18 -16.78 -0.15 -0.54 0.28
(Free)E + p*V (eV/cell) -92181.8950
Target enthalpy (eV/cell) -92230.1629
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.225 0.472 0.210 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.179 0.226
2 11.217 0.456 0.220 1.979 1.978 1.975 1.976 1.971 0.007
0.004 0.003 0.003 0.008 0.235 0.183 0.219
3 11.247 0.491 0.209 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.180 0.229
4 11.234 0.335 0.338 1.974 1.976 1.962 1.979 1.964 0.009
0.007 0.002 0.003 0.010 0.246 0.217 0.211
5 11.225 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.179 0.226
6 11.210 0.451 0.221 1.980 1.979 1.975 1.976 1.971 0.007
0.004 0.003 0.003 0.008 0.234 0.182 0.219
13 11.212 0.350 0.242 1.982 1.973 1.977 1.982 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.221
15 11.218 0.390 0.215 1.983 1.975 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.235 0.240 0.222
17 11.208 0.371 0.225 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.241 0.218
19 11.219 0.410 0.209 1.982 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.239 0.228
21 11.214 0.353 0.241 1.982 1.973 1.977 1.982 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.218 0.409 0.209 1.982 1.976 1.976 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.218 0.239 0.227
25 11.198 0.331 0.257 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.227 0.230
26 11.203 0.373 0.224 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.188 0.360 0.230 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.227 0.227
28 11.204 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
29 11.200 0.333 0.256 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.226 0.230
30 11.204 0.378 0.223 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
37 11.195 0.383 0.214 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
39 11.216 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.227
41 11.197 0.388 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.215 0.412 0.200 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.200 0.388 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.232 0.225
47 11.217 0.415 0.199 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.228
49 11.168 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
50 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.225
52 11.169 0.326 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
53 11.176 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
61 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
71 11.155 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.890 -0.049 1.695 1.867 1.651 -0.084 -0.142 -0.077
0.007 0.006 0.006 0.006 0.005
8 6.783 1.883 -0.046 1.700 1.865 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.773 1.855 -0.039 1.749 1.761 1.716 -0.091 -0.106 -0.098
0.006 0.004 0.007 0.005 0.007
10 6.780 1.889 -0.049 1.703 1.857 1.646 -0.082 -0.137 -0.079
0.008 0.006 0.006 0.007 0.006
11 6.786 1.887 -0.048 1.697 1.872 1.653 -0.085 -0.143 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.783 1.883 -0.046 1.700 1.864 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.816 1.871 -0.051 1.697 1.768 1.803 -0.088 -0.107 -0.114
0.009 0.007 0.005 0.008 0.007
16 6.813 1.872 -0.050 1.725 1.750 1.790 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.815 1.871 -0.049 1.739 1.734 1.795 -0.097 -0.100 -0.113
0.008 0.006 0.005 0.008 0.007
20 6.798 1.872 -0.049 1.732 1.752 1.759 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.816 1.871 -0.051 1.694 1.769 1.805 -0.087 -0.107 -0.115
0.009 0.007 0.005 0.008 0.007
24 6.799 1.872 -0.049 1.733 1.753 1.758 -0.096 -0.103 -0.103
0.008 0.006 0.005 0.008 0.007
31 6.811 1.863 -0.045 1.766 1.748 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.757 1.735 1.763 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.758 1.745 1.755 -0.102 -0.106 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.795 1.864 -0.043 1.769 1.717 1.763 -0.105 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.766 1.747 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.794 1.864 -0.043 1.768 1.718 1.762 -0.105 -0.101 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.830 1.859 -0.045 1.759 1.764 1.774 -0.102 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.822 1.859 -0.044 1.758 1.760 1.770 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.826 1.859 -0.044 1.756 1.764 1.773 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.825 1.859 -0.045 1.761 1.761 1.770 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.819 1.858 -0.044 1.742 1.769 1.774 -0.099 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.823 1.860 -0.044 1.759 1.761 1.770 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.769 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.767 1.749 1.782 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.829 1.858 -0.045 1.769 1.749 1.780 -0.106 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.768 1.748 1.781 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.551 1.693 0.009 0.111 0.335 0.167 0.015 0.022 0.029
0.013 0.040 0.048 0.054 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 893 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
1.00081419 0.66187954 0.37536305 1 1 Zn
0.50418302 0.66298217 0.37843833 1 2 Zn
1.01770112 0.32872835 0.37621675 1 3 Zn
0.48146444 0.32811595 0.35973540 1 4 Zn
1.00083614 0.99516659 0.37540150 1 5 Zn
0.50570691 0.99353916 0.37908712 1 6 Zn
0.68621978 0.65825670 0.38989981 2 7 O
0.18459729 0.65903381 0.38644159 2 8 O
0.65504329 0.32847294 0.39169423 2 9 O
0.19805127 0.32832294 0.38500408 2 10 O
0.68472063 0.99866450 0.38955466 2 11 O
0.18448127 0.99875460 0.38659537 2 12 O
0.23446166 0.15984601 0.35177498 1 13 Zn
0.43244981 0.14990481 0.34531864 2 14 O
0.73652131 0.82906234 0.35457295 1 15 Zn
0.93072538 0.82947281 0.34920649 2 16 O
0.23599555 0.82889654 0.35519766 1 17 Zn
0.43041693 0.82924733 0.35050858 2 18 O
0.73630515 0.49495486 0.35531921 1 19 Zn
0.92762807 0.49176732 0.35033800 2 20 O
0.23423049 0.49737177 0.35181110 1 21 Zn
0.43360734 0.50696635 0.34546359 2 22 O
0.73737726 0.16144966 0.35528527 1 23 Zn
0.92716814 0.16604394 0.35041843 2 24 O
0.49562830 0.15338590 0.28038667 1 25 Zn
0.99242837 0.82877927 0.28370980 1 26 Zn
0.49371155 0.82733396 0.28649236 1 27 Zn
0.99180172 0.49533424 0.28401773 1 28 Zn
0.49530603 0.49623797 0.28022623 1 29 Zn
0.99182623 0.16264546 0.28404657 1 30 Zn
0.18497274 0.16301331 0.28658930 2 31 O
0.68607562 0.82948080 0.28931606 2 32 O
0.18572734 0.82931751 0.28795274 2 33 O
0.68444852 0.49409927 0.28956135 2 34 O
0.18494201 0.49564626 0.28656573 2 35 O
0.68421415 0.16493731 0.28940661 2 36 O
0.23595831 0.99503798 0.25214704 1 37 Zn
0.43314695 0.98684826 0.25107465 2 38 O
0.73782797 0.66323920 0.25328408 1 39 Zn
0.93267392 0.66277722 0.25167016 2 40 O
0.23742805 0.66368687 0.25214686 1 41 Zn
0.43473685 0.66512867 0.25153519 2 42 O
0.73887805 0.32913021 0.25221669 1 43 Zn
0.93236400 0.32940225 0.25150720 2 44 O
0.23722002 0.32896168 0.25190603 1 45 Zn
0.43370483 0.32499616 0.25203819 2 46 O
0.73873926 0.99475199 0.25311247 1 47 Zn
0.93299866 0.99637010 0.25169434 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.58441979 0.33791691 0.44583443 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 3.1897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001537 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2363 -92229.6735 -92229.6819 0.0489 -3.5638
Dipole moment in unit cell = -0.0000 -0.0000 -13.6883 D
Electric field for dipole correction = 0.000000 0.000000 0.006597 Ry/Bohr/e
siesta: 2 -92243.6197 -92228.8500 -92228.8585 1.4498 -3.6757
Dipole moment in unit cell = 0.0000 0.0000 2.6962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001300 Ry/Bohr/e
siesta: 3 -92230.1770 -92229.6859 -92229.7330 0.0408 -3.5324
Dipole moment in unit cell = 0.0000 0.0000 0.8404 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 4 -92230.0920 -92229.7118 -92229.7203 0.0332 -3.4735
Dipole moment in unit cell = 0.0000 0.0000 1.0376 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e
siesta: 5 -92230.0887 -92229.7132 -92229.7218 0.0333 -3.4742
Dipole moment in unit cell = 0.0000 0.0000 1.5832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000763 Ry/Bohr/e
siesta: 6 -92230.0831 -92229.7922 -92229.8007 0.0244 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 1.2616 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e
siesta: 7 -92230.0824 -92229.9211 -92229.9295 0.0120 -3.5239
Dipole moment in unit cell = 0.0000 0.0000 1.1091 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: 8 -92230.0781 -92229.9613 -92229.9698 0.0085 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 1.1368 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000548 Ry/Bohr/e
siesta: 9 -92230.0755 -92230.0322 -92230.0406 0.0044 -3.4842
Dipole moment in unit cell = 0.0000 0.0000 1.1624 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e
siesta: 10 -92230.0746 -92230.0367 -92230.0452 0.0033 -3.4842
Dipole moment in unit cell = 0.0000 0.0000 1.1863 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e
siesta: 11 -92230.0734 -92230.0603 -92230.0688 0.0016 -3.4900
Dipole moment in unit cell = 0.0000 0.0000 1.1902 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000574 Ry/Bohr/e
siesta: 12 -92230.0733 -92230.0648 -92230.0733 0.0010 -3.4912
Dipole moment in unit cell = 0.0000 0.0000 1.1645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: 13 -92230.0733 -92230.0660 -92230.0744 0.0007 -3.4907
Dipole moment in unit cell = 0.0000 0.0000 1.1608 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000559 Ry/Bohr/e
siesta: 14 -92230.0732 -92230.0697 -92230.0782 0.0003 -3.4908
Dipole moment in unit cell = 0.0000 0.0000 1.1581 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e
siesta: E_KS(eV) = -92230.0702
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.199987 -5.789419 0.247940
----------------------------------------
Max 1.387750
Res 0.383952 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.725716 constrained
Stress-tensor-Voigt (kbar): -23.04 -33.54 -17.11 -0.31 -0.58 0.61
(Free)E + p*V (eV/cell) -92183.4716
Target enthalpy (eV/cell) -92230.0787
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.483 0.204 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.231 0.176 0.227
2 11.228 0.474 0.211 1.980 1.978 1.976 1.977 1.972 0.007
0.004 0.003 0.004 0.008 0.235 0.181 0.220
3 11.256 0.506 0.204 1.979 1.983 1.973 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.178 0.229
4 11.221 0.337 0.335 1.974 1.976 1.961 1.980 1.962 0.009
0.007 0.002 0.003 0.009 0.242 0.213 0.212
5 11.229 0.481 0.206 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.231 0.176 0.227
6 11.219 0.467 0.213 1.980 1.979 1.975 1.977 1.971 0.007
0.004 0.003 0.004 0.008 0.233 0.181 0.218
13 11.213 0.349 0.243 1.983 1.972 1.976 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.221
15 11.226 0.400 0.211 1.984 1.975 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.222
17 11.213 0.381 0.219 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.240 0.240 0.218
19 11.217 0.408 0.209 1.982 1.976 1.976 1.979 1.974 0.004
0.006 0.007 0.006 0.005 0.219 0.239 0.226
21 11.216 0.354 0.241 1.983 1.972 1.976 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.246 0.245 0.220
23 11.215 0.407 0.209 1.982 1.976 1.976 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.218 0.239 0.226
25 11.196 0.331 0.255 1.979 1.975 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.006 0.245 0.227 0.229
26 11.204 0.375 0.224 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.230
27 11.182 0.353 0.232 1.981 1.974 1.977 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.228 0.224
28 11.208 0.386 0.218 1.981 1.974 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.225 0.228
29 11.198 0.333 0.255 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.227 0.230
30 11.208 0.385 0.218 1.981 1.974 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.228
37 11.195 0.386 0.212 1.983 1.974 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.223
39 11.216 0.418 0.197 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
41 11.198 0.391 0.209 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.224
43 11.212 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.227
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.225
47 11.218 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.228
49 11.168 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.225
50 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.224
51 11.169 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.225
52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.224
53 11.176 0.327 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.311 0.250 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.155 0.310 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
69 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.894 -0.049 1.695 1.859 1.646 -0.084 -0.140 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.775 1.885 -0.046 1.696 1.862 1.647 -0.081 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.786 1.854 -0.040 1.753 1.776 1.716 -0.093 -0.110 -0.098
0.006 0.004 0.007 0.005 0.007
10 6.781 1.890 -0.050 1.706 1.856 1.643 -0.083 -0.136 -0.079
0.008 0.006 0.007 0.007 0.006
11 6.781 1.889 -0.048 1.700 1.864 1.649 -0.086 -0.141 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.775 1.885 -0.046 1.697 1.861 1.646 -0.082 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.815 1.872 -0.051 1.693 1.761 1.811 -0.086 -0.106 -0.116
0.009 0.007 0.006 0.008 0.007
16 6.817 1.873 -0.052 1.727 1.747 1.796 -0.096 -0.103 -0.112
0.008 0.007 0.006 0.008 0.007
18 6.809 1.871 -0.049 1.743 1.725 1.791 -0.098 -0.098 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.797 1.874 -0.049 1.734 1.746 1.761 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.815 1.872 -0.051 1.690 1.761 1.814 -0.085 -0.106 -0.117
0.009 0.007 0.006 0.008 0.007
24 6.799 1.873 -0.049 1.737 1.749 1.758 -0.098 -0.103 -0.103
0.008 0.006 0.005 0.008 0.007
31 6.814 1.863 -0.046 1.766 1.746 1.763 -0.104 -0.105 -0.104
0.008 0.007 0.006 0.008 0.006
32 6.809 1.865 -0.046 1.762 1.734 1.773 -0.104 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
33 6.803 1.863 -0.043 1.757 1.743 1.759 -0.101 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.800 1.864 -0.044 1.768 1.722 1.766 -0.105 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
35 6.812 1.863 -0.045 1.766 1.745 1.762 -0.104 -0.105 -0.104
0.008 0.007 0.006 0.008 0.006
36 6.799 1.864 -0.044 1.767 1.723 1.765 -0.105 -0.102 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.824 1.859 -0.044 1.757 1.759 1.774 -0.101 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.819 1.860 -0.044 1.757 1.756 1.770 -0.102 -0.104 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.822 1.859 -0.043 1.754 1.759 1.773 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.822 1.859 -0.044 1.760 1.756 1.770 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.816 1.858 -0.043 1.740 1.766 1.774 -0.098 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.820 1.860 -0.044 1.758 1.757 1.770 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.827 1.858 -0.044 1.766 1.748 1.782 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.770 1.749 1.782 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.771 1.755 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.827 1.858 -0.044 1.767 1.747 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.547 1.690 0.009 0.112 0.347 0.157 0.014 0.021 0.027
0.011 0.041 0.048 0.055 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 894 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
1.00312791 0.66127587 0.37460408 1 1 Zn
0.50447565 0.66218397 0.37707494 1 2 Zn
1.01603735 0.32818122 0.37533296 1 3 Zn
0.48419893 0.32787991 0.35891687 1 4 Zn
1.00305842 0.99482701 0.37460064 1 5 Zn
0.50492442 0.99351836 0.37746431 1 6 Zn
0.68447543 0.65871581 0.38934307 2 7 O
0.18386878 0.65987937 0.38621077 2 8 O
0.65544766 0.32805628 0.39284441 2 9 O
0.19582558 0.32791718 0.38545903 2 10 O
0.68368678 0.99752480 0.38898397 2 11 O
0.18375175 0.99658749 0.38632983 2 12 O
0.23531434 0.15924027 0.35235311 1 13 Zn
0.42960972 0.14851999 0.34504367 2 14 O
0.73628111 0.82835842 0.35566192 1 15 Zn
0.92926408 0.82837043 0.34919022 2 16 O
0.23616443 0.82837317 0.35531392 1 17 Zn
0.43088020 0.82849309 0.35057729 2 18 O
0.73618696 0.49534387 0.35547710 1 19 Zn
0.92748544 0.49088358 0.35032353 2 20 O
0.23524926 0.49680980 0.35238409 1 21 Zn
0.43026139 0.50686994 0.34515303 2 22 O
0.73659875 0.16052870 0.35550526 1 23 Zn
0.92741843 0.16541731 0.35042282 2 24 O
0.49524459 0.15339452 0.28012602 1 25 Zn
0.99374312 0.82856118 0.28338709 1 26 Zn
0.49405578 0.82756130 0.28612310 1 27 Zn
0.99328281 0.49500073 0.28354156 1 28 Zn
0.49488632 0.49671604 0.28002606 1 29 Zn
0.99333504 0.16225972 0.28357398 1 30 Zn
0.18500928 0.16235880 0.28659231 2 31 O
0.68684501 0.82899094 0.28891690 2 32 O
0.18603915 0.82883089 0.28778080 2 33 O
0.68517474 0.49351085 0.28972978 2 34 O
0.18495732 0.49513342 0.28659065 2 35 O
0.68510851 0.16405327 0.28961926 2 36 O
0.23826122 0.99459079 0.25210122 1 37 Zn
0.43288272 0.98790209 0.25107655 2 38 O
0.73965119 0.66252428 0.25282474 1 39 Zn
0.93289708 0.66181285 0.25181140 2 40 O
0.23906927 0.66289917 0.25213559 1 41 Zn
0.43394360 0.66485686 0.25147549 2 42 O
0.74042086 0.32868064 0.25239625 1 43 Zn
0.93272058 0.32878863 0.25170237 2 44 O
0.23902192 0.32854861 0.25195126 1 45 Zn
0.43355219 0.32548536 0.25203229 2 46 O
0.74017412 0.99473399 0.25269790 1 47 Zn
0.93309186 0.99596401 0.25182558 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.57516618 0.33752629 0.44555444 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 -0.2494 D
Electric field for dipole correction = 0.000000 0.000000 0.000120 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2672 -92230.4375 -92230.4459 0.0498 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 13.3908 D
Electric field for dipole correction = -0.000000 -0.000000 -0.006454 Ry/Bohr/e
siesta: 2 -92245.6500 -92229.2839 -92229.2924 1.5666 -2.8994
Dipole moment in unit cell = 0.0000 0.0000 0.0688 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e
siesta: 3 -92230.2339 -92230.4227 -92230.5982 0.0439 -3.5233
Dipole moment in unit cell = 0.0000 0.0000 1.1078 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 4 -92230.1770 -92230.3629 -92230.3714 0.0378 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 1.2040 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e
siesta: 5 -92230.1739 -92230.3516 -92230.3599 0.0364 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 1.2914 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e
siesta: 6 -92230.1683 -92230.2051 -92230.2135 0.0155 -3.4525
Dipole moment in unit cell = 0.0000 0.0000 0.8830 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 7 -92230.1734 -92230.2043 -92230.2128 0.0135 -3.4460
Dipole moment in unit cell = 0.0000 0.0000 1.2477 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000601 Ry/Bohr/e
siesta: 8 -92230.1631 -92230.1531 -92230.1616 0.0120 -3.4698
Dipole moment in unit cell = 0.0000 0.0000 1.1586 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e
siesta: 9 -92230.1612 -92230.1382 -92230.1466 0.0059 -3.4892
Dipole moment in unit cell = 0.0000 0.0000 1.1004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000530 Ry/Bohr/e
siesta: 10 -92230.1589 -92230.1378 -92230.1462 0.0019 -3.4841
Dipole moment in unit cell = 0.0000 0.0000 1.1020 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: 11 -92230.1589 -92230.1378 -92230.1462 0.0017 -3.4842
Dipole moment in unit cell = 0.0000 0.0000 1.1288 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 12 -92230.1586 -92230.1457 -92230.1541 0.0008 -3.4835
Dipole moment in unit cell = 0.0000 0.0000 1.1297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 13 -92230.1587 -92230.1463 -92230.1547 0.0007 -3.4835
Dipole moment in unit cell = 0.0000 0.0000 1.1375 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000548 Ry/Bohr/e
siesta: 14 -92230.1585 -92230.1527 -92230.1611 0.0003 -3.4828
Dipole moment in unit cell = 0.0000 0.0000 1.1388 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e
siesta: E_KS(eV) = -92230.1552
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.084167 -5.124902 -0.891902
----------------------------------------
Max 1.386212
Res 0.357886 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.420102 constrained
Stress-tensor-Voigt (kbar): -25.26 -34.16 -16.79 -0.16 -0.54 0.29
(Free)E + p*V (eV/cell) -92181.9547
Target enthalpy (eV/cell) -92230.1636
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.225 0.472 0.210 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.178 0.226
2 11.218 0.457 0.219 1.979 1.978 1.975 1.976 1.971 0.007
0.004 0.003 0.003 0.008 0.235 0.183 0.219
3 11.247 0.491 0.208 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.180 0.229
4 11.233 0.335 0.338 1.974 1.976 1.962 1.979 1.964 0.009
0.007 0.002 0.003 0.010 0.246 0.217 0.211
5 11.225 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.179 0.226
6 11.211 0.452 0.220 1.980 1.979 1.975 1.976 1.971 0.007
0.004 0.003 0.003 0.008 0.234 0.182 0.219
13 11.212 0.350 0.242 1.982 1.973 1.977 1.982 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.221
15 11.219 0.391 0.215 1.983 1.975 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.235 0.240 0.222
17 11.208 0.371 0.225 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.241 0.218
19 11.219 0.410 0.209 1.982 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.239 0.227
21 11.214 0.353 0.241 1.982 1.973 1.977 1.982 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.217 0.409 0.209 1.982 1.976 1.976 1.980 1.973 0.004
0.006 0.007 0.006 0.005 0.218 0.239 0.227
25 11.198 0.331 0.257 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.245 0.227 0.230
26 11.203 0.373 0.224 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.187 0.359 0.230 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.227 0.227
28 11.204 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
29 11.200 0.333 0.256 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.226 0.230
30 11.205 0.378 0.222 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
37 11.195 0.383 0.214 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
39 11.216 0.417 0.198 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.227
41 11.197 0.388 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.215 0.411 0.200 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.200 0.388 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.232 0.225
47 11.217 0.415 0.199 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.228
49 11.168 0.318 0.249 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
50 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
51 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.225
52 11.169 0.326 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
53 11.176 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.227
54 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
61 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.156 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
69 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
71 11.155 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.890 -0.049 1.695 1.867 1.651 -0.084 -0.142 -0.077
0.007 0.006 0.006 0.006 0.005
8 6.783 1.883 -0.046 1.700 1.865 1.650 -0.082 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.774 1.855 -0.039 1.749 1.762 1.716 -0.091 -0.107 -0.098
0.006 0.004 0.007 0.005 0.007
10 6.780 1.889 -0.049 1.703 1.857 1.646 -0.082 -0.137 -0.079
0.008 0.006 0.006 0.007 0.006
11 6.786 1.887 -0.048 1.697 1.872 1.653 -0.085 -0.143 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.783 1.883 -0.046 1.700 1.864 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.816 1.871 -0.051 1.697 1.768 1.803 -0.088 -0.107 -0.114
0.009 0.007 0.005 0.008 0.007
16 6.813 1.872 -0.050 1.725 1.750 1.790 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.815 1.871 -0.049 1.740 1.734 1.795 -0.097 -0.100 -0.113
0.008 0.006 0.005 0.008 0.007
20 6.798 1.872 -0.049 1.732 1.752 1.759 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.816 1.871 -0.051 1.694 1.768 1.805 -0.087 -0.107 -0.115
0.009 0.007 0.005 0.008 0.007
24 6.799 1.872 -0.049 1.733 1.753 1.758 -0.096 -0.103 -0.103
0.008 0.006 0.005 0.008 0.007
31 6.811 1.863 -0.045 1.766 1.748 1.759 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.757 1.735 1.764 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.758 1.745 1.755 -0.102 -0.106 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.795 1.864 -0.043 1.769 1.717 1.763 -0.105 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.766 1.747 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.794 1.864 -0.043 1.768 1.718 1.762 -0.105 -0.101 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.829 1.859 -0.045 1.759 1.764 1.774 -0.102 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.822 1.859 -0.044 1.758 1.760 1.770 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.826 1.859 -0.044 1.756 1.764 1.773 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.825 1.859 -0.045 1.761 1.761 1.770 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.818 1.858 -0.044 1.742 1.769 1.773 -0.099 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.823 1.859 -0.044 1.759 1.760 1.770 -0.102 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.769 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.767 1.748 1.782 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.829 1.858 -0.045 1.769 1.749 1.780 -0.106 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.767 1.748 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.767 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.551 1.692 0.009 0.111 0.335 0.167 0.014 0.022 0.029
0.013 0.040 0.048 0.054 0.016
mulliken: Qtot = 867.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0346
* Maximum dynamic memory allocated = 896 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
1.00462672 0.66146667 0.37507594 1 1 Zn
0.50553269 0.66372184 0.37783946 1 2 Zn
1.01484646 0.32856426 0.37595617 1 3 Zn
0.48268061 0.32699281 0.36066750 1 4 Zn
1.00492429 0.99584803 0.37517751 1 5 Zn
0.50446046 0.99387658 0.37798980 1 6 Zn
0.68634664 0.65865714 0.38993502 2 7 O
0.18344157 0.65928235 0.38670348 2 8 O
0.65766559 0.32833092 0.39124038 2 9 O
0.19838820 0.32848845 0.38546353 2 10 O
0.68695231 0.99797474 0.38975272 2 11 O
0.18323663 0.99809162 0.38686250 2 12 O
0.23498672 0.15861536 0.35205231 1 13 Zn
0.43109964 0.14847806 0.34553786 2 14 O
0.73505235 0.82831241 0.35543020 1 15 Zn
0.92952124 0.82876781 0.34923344 2 16 O
0.23525089 0.82852457 0.35525478 1 17 Zn
0.43082503 0.82844729 0.35120642 2 18 O
0.73535851 0.49632925 0.35537692 1 19 Zn
0.92827508 0.49046058 0.35060996 2 20 O
0.23504801 0.49831921 0.35203763 1 21 Zn
0.43117169 0.50830023 0.34544046 2 22 O
0.73557654 0.16066893 0.35528231 1 23 Zn
0.92813010 0.16700836 0.35066761 2 24 O
0.49450855 0.15285444 0.28020583 1 25 Zn
0.99344974 0.82858960 0.28383138 1 26 Zn
0.49353345 0.82711333 0.28639664 1 27 Zn
0.99188932 0.49514650 0.28403876 1 28 Zn
0.49464976 0.49652752 0.28000184 1 29 Zn
0.99186838 0.16237055 0.28407658 1 30 Zn
0.18411002 0.16265757 0.28650141 2 31 O
0.68578470 0.82914465 0.28918075 2 32 O
0.18512788 0.82894915 0.28799405 2 33 O
0.68558942 0.49353629 0.28921534 2 34 O
0.18435174 0.49547248 0.28646021 2 35 O
0.68558704 0.16476292 0.28920672 2 36 O
0.23546733 0.99422040 0.25199697 1 37 Zn
0.43225960 0.98649993 0.25116054 2 38 O
0.73704855 0.66191545 0.25287858 1 39 Zn
0.93243042 0.66217946 0.25197230 2 40 O
0.23736800 0.66339262 0.25197791 1 41 Zn
0.43383132 0.66558031 0.25156948 2 42 O
0.73868337 0.32870536 0.25203413 1 43 Zn
0.93275502 0.32901496 0.25183061 2 44 O
0.23657759 0.32858159 0.25165521 1 45 Zn
0.43352190 0.32543636 0.25204143 2 46 O
0.73831205 0.99533266 0.25275023 1 47 Zn
0.93288678 0.99604538 0.25198185 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.58478157 0.33817686 0.44636745 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 2.3352 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001126 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2908 -92229.7634 -92229.7718 0.0460 -3.5127
Dipole moment in unit cell = -0.0000 -0.0000 -8.6098 D
Electric field for dipole correction = 0.000000 0.000000 0.004150 Ry/Bohr/e
siesta: 2 -92233.3828 -92229.7221 -92229.7306 0.2740 -4.1193
Dipole moment in unit cell = 0.0000 0.0000 1.3136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000633 Ry/Bohr/e
siesta: 3 -92230.2409 -92229.8134 -92229.8343 0.0338 -3.4695
Dipole moment in unit cell = 0.0000 0.0000 1.0577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e
siesta: 4 -92230.2395 -92229.8287 -92229.8372 0.0302 -3.4658
Dipole moment in unit cell = 0.0000 0.0000 1.1772 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e
siesta: 5 -92230.2382 -92229.8351 -92229.8436 0.0306 -3.4686
Dipole moment in unit cell = 0.0000 0.0000 1.2518 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e
siesta: 6 -92230.2365 -92230.1204 -92230.1289 0.0079 -3.5022
Dipole moment in unit cell = 0.0000 0.0000 1.1083 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 7 -92230.2315 -92230.1597 -92230.1681 0.0064 -3.4835
Dipole moment in unit cell = 0.0000 0.0000 1.2005 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e
siesta: 8 -92230.2297 -92230.2032 -92230.2116 0.0057 -3.4706
Dipole moment in unit cell = 0.0000 0.0000 1.2588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e
siesta: 9 -92230.2293 -92230.2060 -92230.2145 0.0043 -3.4714
Dipole moment in unit cell = 0.0000 0.0000 1.2300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e
siesta: 10 -92230.2284 -92230.2208 -92230.2293 0.0016 -3.4739
Dipole moment in unit cell = 0.0000 0.0000 1.2442 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000600 Ry/Bohr/e
siesta: 11 -92230.2284 -92230.2214 -92230.2299 0.0015 -3.4745
Dipole moment in unit cell = 0.0000 0.0000 1.2114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e
siesta: 12 -92230.2283 -92230.2244 -92230.2328 0.0006 -3.4748
Dipole moment in unit cell = 0.0000 0.0000 1.2086 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 13 -92230.2282 -92230.2257 -92230.2342 0.0003 -3.4750
Dipole moment in unit cell = 0.0000 0.0000 1.2076 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: E_KS(eV) = -92230.2264
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.970560 -5.310523 -0.252382
----------------------------------------
Max 1.387369
Res 0.358430 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.482853 constrained
Stress-tensor-Voigt (kbar): -23.40 -33.67 -16.32 -0.27 -0.45 0.25
(Free)E + p*V (eV/cell) -92183.8178
Target enthalpy (eV/cell) -92230.2349
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.228 0.473 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.180 0.226
2 11.223 0.463 0.217 1.979 1.978 1.975 1.976 1.972 0.007
0.004 0.003 0.004 0.008 0.236 0.182 0.219
3 11.250 0.497 0.204 1.978 1.982 1.973 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.178 0.230
4 11.232 0.356 0.323 1.975 1.976 1.962 1.980 1.965 0.009
0.007 0.002 0.003 0.010 0.246 0.210 0.211
5 11.227 0.472 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.180 0.225
6 11.222 0.466 0.214 1.980 1.979 1.976 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.180 0.220
13 11.215 0.354 0.241 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.245 0.220
15 11.223 0.394 0.214 1.984 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.223
17 11.213 0.378 0.221 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.239 0.240 0.218
19 11.215 0.407 0.210 1.982 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.238 0.226
21 11.216 0.356 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.221
23 11.215 0.407 0.209 1.982 1.975 1.976 1.980 1.974 0.004
0.006 0.007 0.006 0.006 0.219 0.239 0.226
25 11.203 0.345 0.248 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.226 0.229
26 11.202 0.372 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.229
27 11.187 0.358 0.231 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.226
28 11.205 0.380 0.220 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.204 0.343 0.250 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.227 0.229
30 11.204 0.378 0.221 1.981 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.216 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.227
41 11.197 0.389 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
43 11.209 0.402 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
47 11.217 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.228
49 11.170 0.320 0.248 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
50 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
51 11.170 0.323 0.246 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.225
52 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
53 11.177 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.155 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.894 -0.050 1.696 1.859 1.652 -0.084 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.783 1.884 -0.047 1.703 1.860 1.650 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.006
9 6.773 1.853 -0.039 1.753 1.760 1.711 -0.094 -0.104 -0.097
0.006 0.004 0.007 0.005 0.007
10 6.773 1.891 -0.049 1.699 1.857 1.642 -0.081 -0.137 -0.081
0.008 0.006 0.006 0.007 0.005
11 6.776 1.892 -0.049 1.693 1.862 1.650 -0.083 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.885 -0.047 1.705 1.858 1.649 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.006
14 6.817 1.872 -0.051 1.697 1.763 1.808 -0.087 -0.106 -0.116
0.009 0.007 0.006 0.008 0.007
16 6.807 1.872 -0.049 1.724 1.746 1.788 -0.095 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.813 1.872 -0.049 1.739 1.732 1.792 -0.096 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.799 1.872 -0.049 1.734 1.748 1.762 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.808 1.871 -0.050 1.693 1.760 1.803 -0.088 -0.105 -0.114
0.009 0.007 0.005 0.008 0.007
24 6.799 1.872 -0.049 1.734 1.748 1.762 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.812 1.863 -0.045 1.765 1.746 1.763 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.759 1.733 1.766 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.805 1.863 -0.044 1.761 1.742 1.760 -0.102 -0.106 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.044 1.767 1.720 1.767 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.765 1.745 1.761 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.797 1.864 -0.044 1.767 1.719 1.766 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.824 1.860 -0.044 1.756 1.759 1.774 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.817 1.859 -0.043 1.756 1.755 1.770 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.823 1.859 -0.044 1.755 1.761 1.773 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.822 1.859 -0.044 1.760 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.858 -0.043 1.738 1.766 1.775 -0.097 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.819 1.859 -0.044 1.758 1.756 1.769 -0.102 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.771 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.771 1.750 1.782 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.768 1.748 1.782 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.555 1.707 0.009 0.108 0.343 0.156 0.013 0.026 0.027
0.011 0.040 0.047 0.055 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 897 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
1.00443238 0.66144193 0.37501476 1 1 Zn
0.50539563 0.66352243 0.37774033 1 2 Zn
1.01500088 0.32851459 0.37587537 1 3 Zn
0.48287748 0.32710783 0.36044051 1 4 Zn
1.00468235 0.99571564 0.37510271 1 5 Zn
0.50452062 0.99383013 0.37792166 1 6 Zn
0.68610401 0.65866475 0.38985827 2 7 O
0.18349696 0.65935977 0.38663959 2 8 O
0.65737800 0.32829531 0.39144836 2 9 O
0.19805592 0.32841438 0.38546295 2 10 O
0.68652889 0.99791640 0.38965304 2 11 O
0.18330342 0.99789658 0.38679343 2 12 O
0.23502920 0.15869639 0.35209131 1 13 Zn
0.43090645 0.14848350 0.34547378 2 14 O
0.73521168 0.82831837 0.35546024 1 15 Zn
0.92948790 0.82871628 0.34922783 2 16 O
0.23536934 0.82850494 0.35526244 1 17 Zn
0.43083218 0.82845323 0.35112484 2 18 O
0.73546594 0.49620148 0.35538991 1 19 Zn
0.92817269 0.49051543 0.35057282 2 20 O
0.23507410 0.49812350 0.35208256 1 21 Zn
0.43105366 0.50811477 0.34540319 2 22 O
0.73570909 0.16065075 0.35531122 1 23 Zn
0.92803782 0.16680206 0.35063587 2 24 O
0.49460399 0.15292447 0.28019548 1 25 Zn
0.99348778 0.82858591 0.28377377 1 26 Zn
0.49360118 0.82717142 0.28636117 1 27 Zn
0.99207000 0.49512760 0.28397429 1 28 Zn
0.49468043 0.49655196 0.28000498 1 29 Zn
0.99205856 0.16235618 0.28401141 1 30 Zn
0.18422662 0.16261883 0.28651320 2 31 O
0.68592218 0.82912472 0.28914654 2 32 O
0.18524604 0.82893381 0.28796640 2 33 O
0.68553565 0.49353300 0.28928204 2 34 O
0.18443027 0.49542851 0.28647712 2 35 O
0.68552499 0.16467091 0.28926021 2 36 O
0.23582960 0.99426843 0.25201048 1 37 Zn
0.43234040 0.98668174 0.25114965 2 38 O
0.73738602 0.66199439 0.25287160 1 39 Zn
0.93249093 0.66213193 0.25195143 2 40 O
0.23758859 0.66332863 0.25199835 1 41 Zn
0.43384587 0.66548650 0.25155729 2 42 O
0.73890866 0.32870216 0.25208108 1 43 Zn
0.93275055 0.32898561 0.25181398 2 44 O
0.23689453 0.32857731 0.25169360 1 45 Zn
0.43352583 0.32544272 0.25204024 2 46 O
0.73855350 0.99525504 0.25274344 1 47 Zn
0.93291337 0.99603483 0.25196158 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.58353479 0.33809251 0.44626203 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0792 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 -92230.2314 -92230.2821 -92230.2906 0.0258 -3.4754
Dipole moment in unit cell = 0.0000 0.0000 2.3584 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001137 Ry/Bohr/e
siesta: 2 -92230.2717 -92230.2191 -92230.2276 0.0192 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 1.2866 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e
siesta: 3 -92230.2303 -92230.2723 -92230.2808 0.0213 -3.4789
Dipole moment in unit cell = 0.0000 0.0000 1.2906 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e
siesta: 4 -92230.2303 -92230.2722 -92230.2807 0.0213 -3.4790
Dipole moment in unit cell = 0.0000 0.0000 1.2083 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 5 -92230.2305 -92230.2336 -92230.2420 0.0019 -3.4704
Dipole moment in unit cell = 0.0000 0.0000 1.1699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 6 -92230.2306 -92230.2331 -92230.2416 0.0016 -3.4702
Dipole moment in unit cell = 0.0000 0.0000 1.2050 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 7 -92230.2302 -92230.2301 -92230.2386 0.0008 -3.4763
Dipole moment in unit cell = 0.0000 0.0000 1.1993 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e
siesta: 8 -92230.2302 -92230.2302 -92230.2386 0.0007 -3.4762
Dipole moment in unit cell = 0.0000 0.0000 1.1973 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e
siesta: 9 -92230.2302 -92230.2299 -92230.2384 0.0002 -3.4758
Dipole moment in unit cell = 0.0000 0.0000 1.1974 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e
siesta: E_KS(eV) = -92230.2299
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.846438 -5.314232 -0.433492
----------------------------------------
Max 1.387362
Res 0.355761 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.464497 constrained
Stress-tensor-Voigt (kbar): -23.70 -33.75 -16.39 -0.25 -0.46 0.25
(Free)E + p*V (eV/cell) -92183.5372
Target enthalpy (eV/cell) -92230.2384
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.227 0.473 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.180 0.226
2 11.222 0.463 0.217 1.979 1.978 1.975 1.976 1.972 0.007
0.004 0.003 0.004 0.008 0.236 0.182 0.219
3 11.250 0.497 0.205 1.978 1.982 1.973 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.178 0.230
4 11.232 0.353 0.325 1.975 1.976 1.962 1.980 1.965 0.009
0.007 0.002 0.003 0.010 0.246 0.211 0.211
5 11.226 0.472 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.180 0.225
6 11.220 0.465 0.215 1.980 1.979 1.975 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.181 0.220
13 11.215 0.353 0.241 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.245 0.220
15 11.223 0.394 0.214 1.984 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.223
17 11.212 0.377 0.222 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.240 0.240 0.218
19 11.216 0.407 0.210 1.982 1.976 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.239 0.226
21 11.216 0.356 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.216 0.407 0.209 1.982 1.976 1.976 1.980 1.974 0.004
0.006 0.007 0.006 0.006 0.219 0.239 0.226
25 11.203 0.343 0.249 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.226 0.229
26 11.202 0.372 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.229
27 11.187 0.358 0.230 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.226
28 11.205 0.380 0.221 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.228
29 11.203 0.342 0.250 1.979 1.974 1.977 1.980 1.973 0.005
0.004 0.005 0.004 0.007 0.246 0.227 0.229
30 11.204 0.378 0.222 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.216 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.227
41 11.197 0.389 0.210 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
43 11.210 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.199 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.224
47 11.217 0.416 0.198 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.228
49 11.169 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
50 11.171 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
51 11.170 0.323 0.246 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.225
52 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
53 11.177 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.171 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.311 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.155 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
69 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.893 -0.050 1.696 1.860 1.652 -0.084 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.783 1.884 -0.047 1.703 1.860 1.650 -0.084 -0.139 -0.076
0.007 0.006 0.006 0.007 0.006
9 6.773 1.854 -0.039 1.753 1.761 1.711 -0.093 -0.104 -0.097
0.006 0.004 0.007 0.005 0.007
10 6.774 1.891 -0.049 1.699 1.857 1.642 -0.081 -0.137 -0.081
0.008 0.006 0.006 0.007 0.005
11 6.777 1.891 -0.049 1.693 1.863 1.651 -0.084 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.885 -0.047 1.704 1.859 1.650 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.006
14 6.817 1.872 -0.051 1.697 1.763 1.808 -0.087 -0.106 -0.115
0.009 0.007 0.006 0.008 0.007
16 6.808 1.872 -0.049 1.724 1.746 1.788 -0.095 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.813 1.871 -0.049 1.739 1.733 1.792 -0.096 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.872 -0.049 1.734 1.749 1.762 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.809 1.871 -0.050 1.693 1.761 1.804 -0.087 -0.105 -0.114
0.009 0.007 0.005 0.008 0.007
24 6.799 1.872 -0.049 1.734 1.749 1.761 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.812 1.863 -0.045 1.765 1.746 1.762 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.759 1.733 1.765 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.805 1.863 -0.044 1.761 1.743 1.759 -0.102 -0.106 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.044 1.767 1.720 1.766 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.765 1.746 1.761 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.797 1.864 -0.044 1.767 1.719 1.765 -0.105 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.825 1.860 -0.044 1.756 1.760 1.774 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.818 1.859 -0.043 1.756 1.756 1.770 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.823 1.859 -0.044 1.755 1.761 1.773 -0.101 -0.105 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.822 1.859 -0.044 1.760 1.757 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.858 -0.043 1.738 1.766 1.775 -0.098 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.819 1.859 -0.044 1.758 1.757 1.769 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.771 1.750 1.782 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.768 1.748 1.782 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.554 1.705 0.009 0.109 0.342 0.157 0.013 0.025 0.027
0.011 0.040 0.047 0.055 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0294
* Maximum dynamic memory allocated = 897 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
1.00498563 0.66155352 0.37529922 1 1 Zn
0.50651484 0.66386432 0.37789187 1 2 Zn
1.01623006 0.32867371 0.37664112 1 3 Zn
0.48153446 0.32901501 0.36170009 1 4 Zn
1.00482256 0.99605944 0.37549784 1 5 Zn
0.50654841 0.99374696 0.37809390 1 6 Zn
0.68691873 0.65907891 0.39041709 2 7 O
0.18398950 0.66001685 0.38723154 2 8 O
0.65976830 0.32864944 0.39072364 2 9 O
0.19836370 0.32878447 0.38543600 2 10 O
0.68727372 0.99774292 0.39024133 2 11 O
0.18425590 0.99767804 0.38738936 2 12 O
0.23560018 0.15866662 0.35223376 1 13 Zn
0.43072681 0.14726814 0.34574337 2 14 O
0.73509097 0.82829169 0.35610157 1 15 Zn
0.92923764 0.82888691 0.34958217 2 16 O
0.23485069 0.82850397 0.35552384 1 17 Zn
0.43069160 0.82847014 0.35204711 2 18 O
0.73550011 0.49734689 0.35512432 1 19 Zn
0.92843749 0.49046679 0.35107068 2 20 O
0.23600432 0.49901229 0.35217728 1 21 Zn
0.43116934 0.50856487 0.34574446 2 22 O
0.73524356 0.15982399 0.35508919 1 23 Zn
0.92848125 0.16771428 0.35108158 2 24 O
0.49382334 0.15219867 0.28012681 1 25 Zn
0.99313626 0.82847530 0.28397842 1 26 Zn
0.49299144 0.82698456 0.28650683 1 27 Zn
0.99081174 0.49521180 0.28425179 1 28 Zn
0.49396798 0.49667043 0.28005062 1 29 Zn
0.99061995 0.16237472 0.28435268 1 30 Zn
0.18318747 0.16235537 0.28641655 2 31 O
0.68512582 0.82909167 0.28917846 2 32 O
0.18471383 0.82874483 0.28823921 2 33 O
0.68618466 0.49330680 0.28894895 2 34 O
0.18354910 0.49571407 0.28628778 2 35 O
0.68598979 0.16476888 0.28897684 2 36 O
0.23462532 0.99389792 0.25195164 1 37 Zn
0.43078035 0.98607632 0.25126830 2 38 O
0.73508109 0.66166753 0.25266973 1 39 Zn
0.93146552 0.66204890 0.25217789 2 40 O
0.23623417 0.66327158 0.25193124 1 41 Zn
0.43278336 0.66575677 0.25159997 2 42 O
0.73737520 0.32856928 0.25185664 1 43 Zn
0.93252413 0.32890489 0.25200983 2 44 O
0.23507358 0.32852979 0.25166536 1 45 Zn
0.43270666 0.32538759 0.25204491 2 46 O
0.73660024 0.99531929 0.25259320 1 47 Zn
0.93228225 0.99584822 0.25218267 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.59315018 0.33869827 0.44654842 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.3327 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000642 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3189 -92229.9916 -92230.0001 0.0246 -3.4892
Dipole moment in unit cell = -0.0000 -0.0000 -0.5782 D
Electric field for dipole correction = 0.000000 0.000000 0.000279 Ry/Bohr/e
siesta: 2 -92230.4776 -92230.2805 -92230.2889 0.0355 -3.4949
Dipole moment in unit cell = 0.0000 0.0000 0.9985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e
siesta: 3 -92230.3122 -92230.0548 -92230.0635 0.0198 -3.4729
Dipole moment in unit cell = 0.0000 0.0000 0.9347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 4 -92230.3117 -92230.0821 -92230.0906 0.0176 -3.4695
Dipole moment in unit cell = 0.0000 0.0000 1.2916 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000622 Ry/Bohr/e
siesta: 5 -92230.3108 -92230.2326 -92230.2411 0.0068 -3.4705
Dipole moment in unit cell = 0.0000 0.0000 1.1835 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e
siesta: 6 -92230.3108 -92230.2345 -92230.2429 0.0066 -3.4674
Dipole moment in unit cell = 0.0000 0.0000 1.1798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e
siesta: 7 -92230.3079 -92230.2867 -92230.2952 0.0034 -3.4788
Dipole moment in unit cell = 0.0000 0.0000 1.1805 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e
siesta: 8 -92230.3078 -92230.2879 -92230.2964 0.0032 -3.4793
Dipole moment in unit cell = 0.0000 0.0000 1.1735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 9 -92230.3072 -92230.3031 -92230.3116 0.0009 -3.4751
Dipole moment in unit cell = 0.0000 0.0000 1.1715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: 10 -92230.3070 -92230.3036 -92230.3120 0.0008 -3.4753
Dipole moment in unit cell = 0.0000 0.0000 1.1752 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 11 -92230.3069 -92230.3050 -92230.3134 0.0004 -3.4759
Dipole moment in unit cell = 0.0000 0.0000 1.1784 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3061
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.808652 -5.302079 -0.271611
----------------------------------------
Max 1.388241
Res 0.352968 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.425546 constrained
Stress-tensor-Voigt (kbar): -23.18 -33.40 -15.52 -0.10 -0.25 0.40
(Free)E + p*V (eV/cell) -92184.7147
Target enthalpy (eV/cell) -92230.3145
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.474 0.210 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.226
2 11.222 0.461 0.219 1.979 1.978 1.975 1.976 1.972 0.007
0.004 0.002 0.004 0.008 0.236 0.182 0.219
3 11.246 0.494 0.205 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.178 0.230
4 11.241 0.382 0.307 1.975 1.976 1.962 1.981 1.965 0.009
0.007 0.002 0.003 0.010 0.246 0.206 0.210
5 11.231 0.477 0.209 1.979 1.981 1.973 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.233 0.179 0.226
6 11.219 0.461 0.217 1.979 1.979 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.181 0.219
13 11.217 0.357 0.238 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
15 11.224 0.394 0.215 1.984 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.235 0.240 0.224
17 11.212 0.376 0.222 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.240 0.240 0.219
19 11.214 0.405 0.211 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.238 0.227
21 11.217 0.359 0.237 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.214 0.407 0.209 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.238 0.226
25 11.209 0.356 0.242 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.227 0.228
26 11.204 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.229
27 11.193 0.365 0.227 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.227
28 11.205 0.382 0.219 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.209 0.353 0.245 1.979 1.974 1.977 1.981 1.974 0.005
0.004 0.005 0.004 0.007 0.246 0.226 0.229
30 11.204 0.380 0.220 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.194 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.215 0.414 0.199 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.228
41 11.197 0.387 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
43 11.206 0.397 0.207 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.218 0.416 0.199 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.229
49 11.171 0.323 0.247 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
50 11.173 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
51 11.171 0.324 0.246 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.225
52 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
53 11.178 0.329 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.226
54 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.310 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
65 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.895 -0.051 1.697 1.854 1.653 -0.084 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.782 1.886 -0.047 1.704 1.856 1.650 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.006
9 6.776 1.854 -0.039 1.753 1.767 1.708 -0.094 -0.105 -0.096
0.006 0.004 0.008 0.005 0.007
10 6.776 1.891 -0.049 1.701 1.858 1.643 -0.082 -0.137 -0.080
0.008 0.006 0.006 0.007 0.005
11 6.779 1.894 -0.050 1.696 1.858 1.653 -0.084 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.780 1.886 -0.047 1.703 1.855 1.648 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.005
14 6.811 1.872 -0.050 1.698 1.760 1.803 -0.089 -0.105 -0.114
0.009 0.007 0.005 0.008 0.007
16 6.806 1.872 -0.049 1.723 1.747 1.786 -0.095 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.736 1.734 1.789 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.872 -0.048 1.734 1.748 1.761 -0.096 -0.102 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.812 1.873 -0.051 1.695 1.762 1.803 -0.087 -0.106 -0.114
0.009 0.007 0.006 0.008 0.007
24 6.798 1.872 -0.048 1.734 1.747 1.762 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.763 1.745 1.763 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.797 1.865 -0.044 1.757 1.731 1.763 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.863 -0.044 1.762 1.741 1.759 -0.102 -0.106 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.766 1.719 1.769 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.809 1.863 -0.045 1.763 1.745 1.762 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.044 1.755 1.759 1.773 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.814 1.859 -0.043 1.754 1.753 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.859 -0.044 1.754 1.759 1.773 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.820 1.859 -0.044 1.758 1.754 1.773 -0.102 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.811 1.858 -0.043 1.735 1.764 1.774 -0.097 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.816 1.859 -0.043 1.756 1.754 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.836 1.858 -0.046 1.771 1.754 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.748 1.784 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.837 1.858 -0.046 1.772 1.755 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.550 1.703 0.009 0.108 0.349 0.151 0.013 0.026 0.026
0.010 0.040 0.047 0.055 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 897 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
1.00553888 0.66166510 0.37558367 1 1 Zn
0.50763406 0.66420621 0.37804342 1 2 Zn
1.01745924 0.32883283 0.37740687 1 3 Zn
0.48019143 0.33092218 0.36295967 1 4 Zn
1.00496277 0.99640325 0.37589298 1 5 Zn
0.50857620 0.99366379 0.37826614 1 6 Zn
0.68773345 0.65949308 0.39097591 2 7 O
0.18448203 0.66067393 0.38782348 2 8 O
0.66215859 0.32900358 0.38999891 2 9 O
0.19867148 0.32915455 0.38540905 2 10 O
0.68801856 0.99756945 0.39082961 2 11 O
0.18520837 0.99745949 0.38798530 2 12 O
0.23617115 0.15863684 0.35237621 1 13 Zn
0.43054717 0.14605278 0.34601296 2 14 O
0.73497027 0.82826500 0.35674289 1 15 Zn
0.92898739 0.82905753 0.34993650 2 16 O
0.23433204 0.82850301 0.35578523 1 17 Zn
0.43055102 0.82848705 0.35296937 2 18 O
0.73553428 0.49849230 0.35485873 1 19 Zn
0.92870228 0.49041816 0.35156854 2 20 O
0.23693454 0.49990109 0.35227199 1 21 Zn
0.43128503 0.50901498 0.34608572 2 22 O
0.73477803 0.15899724 0.35486716 1 23 Zn
0.92892467 0.16862649 0.35152730 2 24 O
0.49304269 0.15147287 0.28005814 1 25 Zn
0.99278475 0.82836468 0.28418307 1 26 Zn
0.49238171 0.82679770 0.28665250 1 27 Zn
0.98955347 0.49529601 0.28452929 1 28 Zn
0.49325553 0.49678890 0.28009626 1 29 Zn
0.98918134 0.16239327 0.28469396 1 30 Zn
0.18214832 0.16209191 0.28631990 2 31 O
0.68432945 0.82905862 0.28921037 2 32 O
0.18418162 0.82855584 0.28851203 2 33 O
0.68683366 0.49308061 0.28861585 2 34 O
0.18266793 0.49599963 0.28609843 2 35 O
0.68645459 0.16486685 0.28869347 2 36 O
0.23342103 0.99352740 0.25189281 1 37 Zn
0.42922030 0.98547090 0.25138695 2 38 O
0.73277616 0.66134068 0.25246785 1 39 Zn
0.93044011 0.66196587 0.25240435 2 40 O
0.23487976 0.66321453 0.25186413 1 41 Zn
0.43172084 0.66602703 0.25164265 2 42 O
0.73584173 0.32843640 0.25163220 1 43 Zn
0.93229771 0.32882417 0.25220567 2 44 O
0.23325263 0.32848227 0.25163712 1 45 Zn
0.43188749 0.32533247 0.25204958 2 46 O
0.73464698 0.99538354 0.25244296 1 47 Zn
0.93165113 0.99566161 0.25240375 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.60276556 0.33930403 0.44683480 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.3957 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2977 -92229.9726 -92229.9810 0.0329 -3.4942
Dipole moment in unit cell = -0.0000 -0.0000 -1.6153 D
Electric field for dipole correction = 0.000000 0.000000 0.000779 Ry/Bohr/e
siesta: 2 -92230.6368 -92230.2358 -92230.2442 0.0515 -3.5946
Dipole moment in unit cell = 0.0000 0.0000 0.9870 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 3 -92230.2900 -92230.0207 -92230.0294 0.0279 -3.4771
Dipole moment in unit cell = 0.0000 0.0000 0.9718 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 4 -92230.2898 -92230.0279 -92230.0363 0.0272 -3.4763
Dipole moment in unit cell = 0.0000 0.0000 1.2595 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e
siesta: 5 -92230.2877 -92230.2051 -92230.2136 0.0076 -3.4733
Dipole moment in unit cell = 0.0000 0.0000 1.1137 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e
siesta: 6 -92230.2878 -92230.2087 -92230.2171 0.0073 -3.4696
Dipole moment in unit cell = 0.0000 0.0000 1.1497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 7 -92230.2852 -92230.2630 -92230.2714 0.0038 -3.4806
Dipole moment in unit cell = 0.0000 0.0000 1.1497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 8 -92230.2851 -92230.2640 -92230.2724 0.0035 -3.4810
Dipole moment in unit cell = 0.0000 0.0000 1.1392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e
siesta: 9 -92230.2842 -92230.2802 -92230.2886 0.0009 -3.4767
Dipole moment in unit cell = 0.0000 0.0000 1.1294 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 10 -92230.2842 -92230.2807 -92230.2892 0.0008 -3.4770
Dipole moment in unit cell = 0.0000 0.0000 1.1386 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e
siesta: 11 -92230.2841 -92230.2822 -92230.2906 0.0004 -3.4778
Dipole moment in unit cell = 0.0000 0.0000 1.1435 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e
siesta: E_KS(eV) = -92230.2827
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.388166 -5.216102 -0.630911
----------------------------------------
Max 1.389316
Res 0.371235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.005514 constrained
Stress-tensor-Voigt (kbar): -22.39 -33.08 -14.71 0.03 -0.07 0.50
(Free)E + p*V (eV/cell) -92185.9038
Target enthalpy (eV/cell) -92230.2911
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.476 0.210 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.226
2 11.221 0.460 0.220 1.979 1.979 1.975 1.976 1.972 0.007
0.004 0.002 0.004 0.008 0.236 0.182 0.219
3 11.242 0.491 0.206 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.004 0.008 0.233 0.178 0.229
4 11.250 0.411 0.290 1.976 1.976 1.963 1.981 1.966 0.009
0.007 0.002 0.003 0.010 0.246 0.202 0.209
5 11.236 0.483 0.206 1.979 1.981 1.973 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.217 0.458 0.219 1.979 1.979 1.975 1.975 1.972 0.007
0.003 0.002 0.004 0.008 0.236 0.182 0.219
13 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.244 0.221
15 11.226 0.393 0.216 1.984 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.235 0.240 0.225
17 11.212 0.375 0.223 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.240 0.219
19 11.212 0.403 0.211 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.217 0.237 0.227
21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.244 0.220
23 11.212 0.406 0.209 1.982 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.237 0.226
25 11.215 0.369 0.236 1.978 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.244 0.228 0.228
26 11.206 0.378 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.228 0.229
27 11.199 0.372 0.224 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.228 0.227
28 11.206 0.384 0.217 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.227
29 11.214 0.363 0.240 1.979 1.975 1.977 1.981 1.974 0.005
0.004 0.005 0.004 0.007 0.247 0.226 0.228
30 11.204 0.381 0.218 1.981 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.227
37 11.192 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.214 0.412 0.200 1.984 1.975 1.974 1.982 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.231 0.229
41 11.196 0.385 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.202 0.390 0.211 1.983 1.974 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.226 0.231 0.228
45 11.197 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.218 0.415 0.199 1.984 1.975 1.975 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.231 0.230
49 11.173 0.325 0.246 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.230 0.224
50 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.230 0.224
51 11.172 0.325 0.246 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.230 0.224
53 11.179 0.331 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.230 0.226
54 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.230 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.152 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.229
65 11.152 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.897 -0.051 1.698 1.848 1.655 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.780 1.887 -0.048 1.705 1.851 1.650 -0.084 -0.137 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.777 1.854 -0.039 1.753 1.772 1.705 -0.095 -0.106 -0.095
0.006 0.004 0.008 0.005 0.007
10 6.779 1.890 -0.049 1.703 1.859 1.643 -0.083 -0.136 -0.080
0.008 0.006 0.006 0.007 0.005
11 6.780 1.896 -0.051 1.698 1.853 1.655 -0.085 -0.140 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.776 1.888 -0.047 1.703 1.851 1.647 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.007 0.005
14 6.804 1.873 -0.049 1.698 1.756 1.797 -0.090 -0.104 -0.112
0.008 0.007 0.005 0.008 0.006
16 6.805 1.872 -0.049 1.722 1.748 1.784 -0.095 -0.102 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.808 1.871 -0.048 1.733 1.736 1.786 -0.093 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.797 1.872 -0.048 1.735 1.747 1.761 -0.096 -0.102 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.814 1.874 -0.052 1.697 1.762 1.803 -0.087 -0.106 -0.114
0.009 0.007 0.006 0.008 0.007
24 6.796 1.872 -0.048 1.734 1.744 1.763 -0.096 -0.102 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.760 1.744 1.764 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.865 -0.043 1.755 1.730 1.760 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.803 1.864 -0.044 1.763 1.738 1.759 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.800 1.865 -0.044 1.765 1.719 1.771 -0.103 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.761 1.744 1.763 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.765 1.717 1.770 -0.103 -0.100 -0.105
0.007 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.044 1.754 1.759 1.771 -0.099 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.811 1.859 -0.042 1.752 1.750 1.769 -0.100 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.753 1.757 1.772 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.043 1.756 1.751 1.775 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.808 1.858 -0.042 1.732 1.762 1.774 -0.096 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.813 1.859 -0.043 1.754 1.751 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.836 1.858 -0.046 1.771 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.832 1.859 -0.046 1.771 1.747 1.786 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.836 1.858 -0.046 1.771 1.755 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
58 6.835 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.838 1.858 -0.046 1.772 1.756 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.831 1.859 -0.046 1.771 1.747 1.784 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.548 1.702 0.009 0.108 0.355 0.144 0.012 0.026 0.025
0.009 0.041 0.048 0.055 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 898 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
1.00514394 0.66158545 0.37538061 1 1 Zn
0.50683510 0.66396215 0.37793524 1 2 Zn
1.01658179 0.32871924 0.37686023 1 3 Zn
0.48115015 0.32956074 0.36206052 1 4 Zn
1.00486268 0.99615782 0.37561091 1 5 Zn
0.50712866 0.99372316 0.37814319 1 6 Zn
0.68715186 0.65919743 0.39057699 2 7 O
0.18413044 0.66020487 0.38740092 2 8 O
0.66045228 0.32875078 0.39051626 2 9 O
0.19845177 0.32889036 0.38542829 2 10 O
0.68748685 0.99769328 0.39040966 2 11 O
0.18452845 0.99761550 0.38755989 2 12 O
0.23576356 0.15865810 0.35227452 1 13 Zn
0.43067541 0.14692037 0.34582051 2 14 O
0.73505644 0.82828405 0.35628508 1 15 Zn
0.92916604 0.82893573 0.34968356 2 16 O
0.23470228 0.82850369 0.35559863 1 17 Zn
0.43065137 0.82847498 0.35231101 2 18 O
0.73550988 0.49767464 0.35504832 1 19 Zn
0.92851326 0.49045288 0.35121314 2 20 O
0.23627050 0.49926662 0.35220438 1 21 Zn
0.43120245 0.50869367 0.34584211 2 22 O
0.73511035 0.15958742 0.35502566 1 23 Zn
0.92860813 0.16797530 0.35120912 2 24 O
0.49359996 0.15199098 0.28010716 1 25 Zn
0.99303568 0.82844365 0.28403698 1 26 Zn
0.49281697 0.82693109 0.28654851 1 27 Zn
0.99045169 0.49523590 0.28433119 1 28 Zn
0.49376412 0.49670433 0.28006368 1 29 Zn
0.99020830 0.16238003 0.28445034 1 30 Zn
0.18289012 0.16227999 0.28638889 2 31 O
0.68489794 0.82908221 0.28918759 2 32 O
0.18456154 0.82869075 0.28831728 2 33 O
0.68637037 0.49324208 0.28885363 2 34 O
0.18329695 0.49579579 0.28623360 2 35 O
0.68612279 0.16479691 0.28889575 2 36 O
0.23428071 0.99379189 0.25193481 1 37 Zn
0.43033394 0.98590308 0.25130225 2 38 O
0.73442154 0.66157400 0.25261196 1 39 Zn
0.93117210 0.66202514 0.25224269 2 40 O
0.23584661 0.66325525 0.25191204 1 41 Zn
0.43247932 0.66583410 0.25161218 2 42 O
0.73693640 0.32853126 0.25179242 1 43 Zn
0.93245934 0.32888179 0.25206587 2 44 O
0.23455252 0.32851620 0.25165728 1 45 Zn
0.43247226 0.32537182 0.25204625 2 46 O
0.73604132 0.99533768 0.25255021 1 47 Zn
0.93210166 0.99579482 0.25224593 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.59590160 0.33887161 0.44663036 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000543 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3172 -92230.5120 -92230.5205 0.0322 -3.4682
Dipole moment in unit cell = 0.0000 0.0000 1.7203 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e
siesta: 2 -92230.3395 -92230.2999 -92230.3084 0.0126 -3.5222
Dipole moment in unit cell = 0.0000 0.0000 1.3702 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000660 Ry/Bohr/e
siesta: 3 -92230.3135 -92230.4199 -92230.4283 0.0176 -3.4888
Dipole moment in unit cell = 0.0000 0.0000 1.2796 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000617 Ry/Bohr/e
siesta: 4 -92230.3123 -92230.4153 -92230.4237 0.0168 -3.4845
Dipole moment in unit cell = 0.0000 0.0000 1.0764 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e
siesta: 5 -92230.3138 -92230.3516 -92230.3601 0.0070 -3.4804
Dipole moment in unit cell = 0.0000 0.0000 1.0733 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e
siesta: 6 -92230.3127 -92230.3264 -92230.3348 0.0028 -3.4733
Dipole moment in unit cell = 0.0000 0.0000 1.1664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 7 -92230.3120 -92230.3192 -92230.3277 0.0026 -3.4736
Dipole moment in unit cell = 0.0000 0.0000 1.1656 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 8 -92230.3114 -92230.3123 -92230.3208 0.0007 -3.4757
Dipole moment in unit cell = 0.0000 0.0000 1.1675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 9 -92230.3115 -92230.3106 -92230.3191 0.0007 -3.4763
Dipole moment in unit cell = 0.0000 0.0000 1.1664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 10 -92230.3115 -92230.3106 -92230.3191 0.0003 -3.4757
Dipole moment in unit cell = 0.0000 0.0000 1.1611 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3107
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.899350 -5.292145 -0.314390
----------------------------------------
Max 1.389028
Res 0.356684 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.597099 constrained
Stress-tensor-Voigt (kbar): -23.00 -33.31 -15.30 -0.07 -0.20 0.43
(Free)E + p*V (eV/cell) -92185.0271
Target enthalpy (eV/cell) -92230.3192
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.475 0.210 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.226
2 11.221 0.461 0.219 1.979 1.979 1.975 1.976 1.972 0.007
0.004 0.002 0.004 0.008 0.236 0.182 0.219
3 11.245 0.493 0.206 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.178 0.230
4 11.243 0.390 0.302 1.975 1.976 1.963 1.981 1.965 0.009
0.007 0.002 0.003 0.010 0.246 0.205 0.210
5 11.232 0.479 0.208 1.979 1.981 1.973 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.234 0.179 0.226
6 11.218 0.460 0.218 1.979 1.979 1.975 1.976 1.972 0.007
0.003 0.002 0.003 0.008 0.235 0.181 0.219
13 11.217 0.359 0.237 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.221
15 11.225 0.394 0.215 1.984 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.235 0.240 0.224
17 11.212 0.376 0.223 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.240 0.240 0.219
19 11.213 0.405 0.211 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.217 0.238 0.227
21 11.218 0.360 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.220
23 11.213 0.406 0.209 1.982 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.238 0.226
25 11.210 0.360 0.240 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.244 0.227 0.228
26 11.205 0.376 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.229
27 11.195 0.368 0.226 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.228 0.227
28 11.206 0.383 0.218 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.227
29 11.210 0.356 0.243 1.979 1.974 1.977 1.981 1.974 0.005
0.004 0.005 0.004 0.007 0.246 0.226 0.229
30 11.204 0.380 0.219 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.215 0.413 0.199 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.228
41 11.196 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
43 11.205 0.395 0.208 1.983 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.218 0.415 0.199 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.226 0.231 0.229
49 11.172 0.323 0.247 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.225
50 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
51 11.171 0.324 0.246 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.225
52 11.171 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
53 11.178 0.330 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.226
54 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.310 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
65 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.896 -0.051 1.697 1.852 1.654 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.781 1.886 -0.047 1.704 1.855 1.650 -0.084 -0.138 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.777 1.854 -0.039 1.754 1.769 1.707 -0.095 -0.106 -0.096
0.006 0.004 0.008 0.005 0.007
10 6.777 1.890 -0.049 1.702 1.858 1.643 -0.083 -0.137 -0.080
0.008 0.006 0.006 0.007 0.005
11 6.779 1.894 -0.050 1.696 1.857 1.654 -0.085 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.779 1.887 -0.047 1.703 1.854 1.648 -0.084 -0.138 -0.076
0.007 0.006 0.006 0.007 0.005
14 6.809 1.872 -0.050 1.698 1.758 1.801 -0.089 -0.105 -0.113
0.009 0.007 0.005 0.008 0.006
16 6.806 1.872 -0.049 1.723 1.747 1.785 -0.095 -0.102 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.735 1.735 1.789 -0.094 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.872 -0.048 1.734 1.747 1.761 -0.096 -0.102 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.812 1.873 -0.051 1.696 1.762 1.804 -0.087 -0.106 -0.114
0.009 0.007 0.006 0.008 0.007
24 6.797 1.872 -0.048 1.734 1.746 1.762 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.762 1.745 1.763 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.796 1.865 -0.044 1.756 1.731 1.762 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.804 1.863 -0.044 1.762 1.740 1.759 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.766 1.719 1.769 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.809 1.863 -0.045 1.762 1.745 1.762 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.044 1.755 1.759 1.772 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.813 1.859 -0.042 1.754 1.752 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.820 1.859 -0.044 1.753 1.759 1.772 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.820 1.859 -0.043 1.758 1.753 1.774 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.810 1.858 -0.042 1.734 1.763 1.774 -0.096 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.815 1.859 -0.043 1.755 1.753 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.836 1.858 -0.046 1.771 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.770 1.748 1.785 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.837 1.858 -0.046 1.772 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.770 1.747 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.784 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.549 1.702 0.009 0.108 0.351 0.149 0.012 0.026 0.026
0.010 0.041 0.047 0.055 0.013
mulliken: Qtot = 867.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0274
* Maximum dynamic memory allocated = 899 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
1.00485133 0.66165051 0.37571900 1 1 Zn
0.50727683 0.66378174 0.37793091 1 2 Zn
1.01724309 0.32881912 0.37722410 1 3 Zn
0.47946213 0.32851175 0.36354357 1 4 Zn
1.00472611 0.99612639 0.37609432 1 5 Zn
0.50818677 0.99342857 0.37821092 1 6 Zn
0.68744360 0.65923446 0.39106709 2 7 O
0.18492017 0.66072737 0.38790951 2 8 O
0.66257925 0.32905190 0.39027129 2 9 O
0.19872913 0.32926696 0.38541164 2 10 O
0.68781364 0.99769406 0.39091363 2 11 O
0.18525964 0.99710563 0.38798822 2 12 O
0.23595241 0.15841780 0.35244138 1 13 Zn
0.43081788 0.14769312 0.34602260 2 14 O
0.73588541 0.82833008 0.35667493 1 15 Zn
0.92880916 0.82902110 0.35018288 2 16 O
0.23507840 0.82871025 0.35590342 1 17 Zn
0.43057569 0.82861670 0.35305714 2 18 O
0.73629139 0.49884466 0.35472462 1 19 Zn
0.92868671 0.49054243 0.35190525 2 20 O
0.23628076 0.50041471 0.35237909 1 21 Zn
0.43112917 0.50937094 0.34599436 2 22 O
0.73572737 0.15865820 0.35480839 1 23 Zn
0.92871652 0.16843730 0.35187257 2 24 O
0.49335079 0.15193947 0.28015997 1 25 Zn
0.99232384 0.82827265 0.28415383 1 26 Zn
0.49194936 0.82700573 0.28672300 1 27 Zn
0.98865425 0.49521710 0.28459348 1 28 Zn
0.49341007 0.49671706 0.28012681 1 29 Zn
0.98817608 0.16222841 0.28481266 1 30 Zn
0.18192672 0.16174103 0.28645868 2 31 O
0.68431588 0.82895036 0.28930598 2 32 O
0.18438710 0.82833976 0.28861621 2 33 O
0.68623249 0.49310068 0.28877576 2 34 O
0.18243741 0.49597055 0.28629067 2 35 O
0.68581803 0.16432383 0.28880104 2 36 O
0.23454904 0.99365020 0.25203399 1 37 Zn
0.42871490 0.98570470 0.25132280 2 38 O
0.73437102 0.66197324 0.25233459 1 39 Zn
0.92975301 0.66188296 0.25234835 2 40 O
0.23521060 0.66310722 0.25199216 1 41 Zn
0.43124418 0.66566399 0.25162753 2 42 O
0.73611016 0.32838114 0.25178195 1 43 Zn
0.93176629 0.32874427 0.25214343 2 44 O
0.23448424 0.32837699 0.25186190 1 45 Zn
0.43140046 0.32529877 0.25207670 2 46 O
0.73511172 0.99482725 0.25236823 1 47 Zn
0.93102784 0.99547376 0.25236396 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.60551698 0.33946028 0.44664375 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3969 -92230.1454 -92230.1538 0.0203 -3.4990
Dipole moment in unit cell = 0.0000 0.0000 1.3440 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e
siesta: 2 -92230.4303 -92230.3701 -92230.3785 0.0190 -3.4438
Dipole moment in unit cell = 0.0000 0.0000 1.1653 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 3 -92230.3911 -92230.2618 -92230.2704 0.0106 -3.4714
Dipole moment in unit cell = 0.0000 0.0000 1.1075 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 4 -92230.3903 -92230.2945 -92230.3029 0.0080 -3.4722
Dipole moment in unit cell = 0.0000 0.0000 0.9712 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 5 -92230.3892 -92230.3419 -92230.3504 0.0042 -3.4802
Dipole moment in unit cell = 0.0000 0.0000 1.1097 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: 6 -92230.3879 -92230.3665 -92230.3749 0.0026 -3.4895
Dipole moment in unit cell = 0.0000 0.0000 1.0933 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e
siesta: 7 -92230.3880 -92230.3679 -92230.3763 0.0028 -3.4887
Dipole moment in unit cell = 0.0000 0.0000 1.0498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 8 -92230.3874 -92230.3828 -92230.3912 0.0009 -3.4864
Dipole moment in unit cell = 0.0000 0.0000 1.0575 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e
siesta: 9 -92230.3874 -92230.3829 -92230.3914 0.0008 -3.4866
Dipole moment in unit cell = 0.0000 0.0000 1.0645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e
siesta: 10 -92230.3873 -92230.3854 -92230.3939 0.0003 -3.4866
Dipole moment in unit cell = 0.0000 0.0000 1.0635 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3856
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.226725 -5.056194 -1.116172
----------------------------------------
Max 1.388813
Res 0.353444 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.356213 constrained
Stress-tensor-Voigt (kbar): -22.93 -32.80 -14.56 -0.17 -0.44 0.59
(Free)E + p*V (eV/cell) -92185.9306
Target enthalpy (eV/cell) -92230.3940
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.476 0.209 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.226
2 11.218 0.457 0.220 1.979 1.979 1.975 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.182 0.219
3 11.240 0.488 0.207 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.004 0.008 0.233 0.178 0.230
4 11.250 0.416 0.285 1.976 1.976 1.964 1.981 1.966 0.009
0.007 0.003 0.003 0.010 0.245 0.202 0.208
5 11.233 0.482 0.206 1.979 1.981 1.973 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.178 0.226
6 11.217 0.459 0.218 1.979 1.980 1.975 1.976 1.972 0.007
0.003 0.002 0.003 0.008 0.235 0.181 0.219
13 11.219 0.361 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
15 11.227 0.395 0.215 1.984 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.225
17 11.211 0.374 0.224 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.240 0.219
19 11.211 0.402 0.212 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.217 0.237 0.227
21 11.218 0.361 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.220
23 11.212 0.405 0.210 1.982 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.006 0.218 0.238 0.226
25 11.212 0.366 0.236 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.244 0.227 0.228
26 11.208 0.383 0.218 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.227 0.229
27 11.201 0.377 0.222 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.227
28 11.208 0.389 0.215 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.212 0.363 0.239 1.979 1.975 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.245 0.226 0.228
30 11.207 0.387 0.215 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
37 11.192 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.214 0.410 0.201 1.984 1.975 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.231 0.228
41 11.196 0.385 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.205 0.393 0.210 1.983 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.226 0.232 0.228
45 11.198 0.389 0.210 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.218 0.414 0.200 1.983 1.975 1.975 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.231 0.230
49 11.173 0.325 0.246 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
51 11.172 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.171 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
53 11.179 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.226
54 11.174 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.898 -0.051 1.699 1.846 1.654 -0.085 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.779 1.887 -0.047 1.704 1.852 1.649 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.783 1.855 -0.040 1.754 1.781 1.703 -0.095 -0.110 -0.095
0.006 0.004 0.008 0.005 0.007
10 6.778 1.890 -0.050 1.703 1.860 1.642 -0.083 -0.136 -0.080
0.008 0.006 0.006 0.007 0.005
11 6.778 1.896 -0.051 1.698 1.851 1.653 -0.085 -0.139 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.777 1.888 -0.047 1.703 1.852 1.647 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.007 0.005
14 6.810 1.873 -0.051 1.699 1.757 1.802 -0.089 -0.105 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.807 1.872 -0.049 1.724 1.749 1.784 -0.095 -0.103 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.733 1.738 1.788 -0.094 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.872 -0.049 1.735 1.749 1.762 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.810 1.873 -0.051 1.698 1.758 1.802 -0.089 -0.105 -0.113
0.009 0.007 0.006 0.008 0.007
24 6.799 1.872 -0.049 1.735 1.747 1.763 -0.096 -0.102 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.761 1.743 1.763 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.756 1.729 1.759 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.801 1.863 -0.044 1.762 1.738 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.767 1.719 1.769 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.807 1.862 -0.044 1.761 1.744 1.762 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.798 1.865 -0.044 1.766 1.718 1.768 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.756 1.760 1.770 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.814 1.859 -0.043 1.755 1.752 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.819 1.859 -0.044 1.753 1.758 1.771 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.043 1.756 1.751 1.775 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.810 1.858 -0.042 1.735 1.765 1.772 -0.097 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.814 1.859 -0.043 1.754 1.752 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.046 1.770 1.748 1.785 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.831 1.859 -0.046 1.771 1.747 1.784 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.047 1.768 1.783 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.541 1.690 0.009 0.110 0.357 0.144 0.013 0.024 0.025
0.009 0.042 0.048 0.056 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 900 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
1.00455871 0.66171557 0.37605739 1 1 Zn
0.50771855 0.66360132 0.37792658 1 2 Zn
1.01790439 0.32891900 0.37758796 1 3 Zn
0.47777410 0.32746275 0.36502663 1 4 Zn
1.00458954 0.99609495 0.37657773 1 5 Zn
0.50924489 0.99313398 0.37827865 1 6 Zn
0.68773533 0.65927149 0.39155719 2 7 O
0.18570990 0.66124988 0.38841810 2 8 O
0.66470622 0.32935303 0.39002632 2 9 O
0.19900650 0.32964355 0.38539500 2 10 O
0.68814042 0.99769484 0.39141759 2 11 O
0.18599084 0.99659577 0.38841655 2 12 O
0.23614127 0.15817750 0.35260824 1 13 Zn
0.43096036 0.14846587 0.34622468 2 14 O
0.73671439 0.82837610 0.35706478 1 15 Zn
0.92845228 0.82910647 0.35068220 2 16 O
0.23545451 0.82891681 0.35620821 1 17 Zn
0.43050001 0.82875841 0.35380326 2 18 O
0.73707290 0.50001467 0.35440091 1 19 Zn
0.92886016 0.49063198 0.35259736 2 20 O
0.23629101 0.50156280 0.35255380 1 21 Zn
0.43105589 0.51004821 0.34614660 2 22 O
0.73634439 0.15772899 0.35459113 1 23 Zn
0.92882490 0.16889929 0.35253603 2 24 O
0.49310163 0.15188796 0.28021277 1 25 Zn
0.99161200 0.82810166 0.28427068 1 26 Zn
0.49108175 0.82708036 0.28689749 1 27 Zn
0.98685681 0.49519829 0.28485577 1 28 Zn
0.49305602 0.49672979 0.28018993 1 29 Zn
0.98614387 0.16207680 0.28517498 1 30 Zn
0.18096332 0.16120207 0.28652847 2 31 O
0.68373382 0.82881851 0.28942437 2 32 O
0.18421266 0.82798878 0.28891514 2 33 O
0.68609461 0.49295929 0.28869789 2 34 O
0.18157787 0.49614532 0.28634774 2 35 O
0.68551327 0.16385075 0.28870633 2 36 O
0.23481737 0.99350850 0.25213317 1 37 Zn
0.42709586 0.98550632 0.25134335 2 38 O
0.73432050 0.66237247 0.25205722 1 39 Zn
0.92833391 0.66174077 0.25245402 2 40 O
0.23457458 0.66295918 0.25207229 1 41 Zn
0.43000904 0.66549387 0.25164288 2 42 O
0.73528392 0.32823102 0.25177148 1 43 Zn
0.93107323 0.32860675 0.25222100 2 44 O
0.23441595 0.32823777 0.25206653 1 45 Zn
0.43032867 0.32522572 0.25210715 2 46 O
0.73418212 0.99431682 0.25218625 1 47 Zn
0.92995403 0.99515270 0.25248200 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.61513237 0.34004895 0.44665714 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.4175 -92230.1631 -92230.1716 0.0227 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 0.4208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 2 -92230.4694 -92230.3909 -92230.3993 0.0197 -3.4481
Dipole moment in unit cell = 0.0000 0.0000 0.8165 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 3 -92230.4109 -92230.2507 -92230.2594 0.0137 -3.4864
Dipole moment in unit cell = 0.0000 0.0000 0.8464 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 4 -92230.4123 -92230.2945 -92230.3030 0.0096 -3.4803
Dipole moment in unit cell = 0.0000 0.0000 1.1162 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e
siesta: 5 -92230.4106 -92230.3377 -92230.3462 0.0080 -3.4905
Dipole moment in unit cell = 0.0000 0.0000 1.0042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e
siesta: 6 -92230.4087 -92230.3572 -92230.3657 0.0049 -3.4948
Dipole moment in unit cell = 0.0000 0.0000 0.9706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 7 -92230.4088 -92230.3886 -92230.3971 0.0038 -3.5002
Dipole moment in unit cell = 0.0000 0.0000 0.9675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 8 -92230.4081 -92230.4030 -92230.4114 0.0008 -3.4985
Dipole moment in unit cell = 0.0000 0.0000 0.9562 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 9 -92230.4080 -92230.4038 -92230.4122 0.0008 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.9561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 10 -92230.4081 -92230.4063 -92230.4147 0.0003 -3.4982
Dipole moment in unit cell = 0.0000 0.0000 0.9629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4063
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.093943 -4.704154 -1.333831
----------------------------------------
Max 1.388782
Res 0.361082 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.564616 constrained
Stress-tensor-Voigt (kbar): -22.84 -32.30 -13.84 -0.28 -0.68 0.74
(Free)E + p*V (eV/cell) -92186.7820
Target enthalpy (eV/cell) -92230.4148
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.478 0.208 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.178 0.227
2 11.215 0.453 0.221 1.978 1.979 1.974 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.181 0.219
3 11.236 0.483 0.209 1.978 1.982 1.972 1.978 1.969 0.007
0.003 0.002 0.004 0.008 0.232 0.178 0.229
4 11.255 0.441 0.269 1.977 1.975 1.965 1.982 1.966 0.009
0.007 0.003 0.003 0.010 0.244 0.198 0.208
5 11.234 0.485 0.205 1.979 1.982 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.177 0.226
6 11.215 0.458 0.219 1.979 1.980 1.974 1.975 1.972 0.007
0.003 0.002 0.004 0.008 0.234 0.181 0.219
13 11.221 0.364 0.234 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.230 0.396 0.215 1.984 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.226
17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.241 0.219
19 11.210 0.400 0.213 1.983 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.226
21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.221
23 11.212 0.404 0.210 1.983 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.226
25 11.214 0.372 0.233 1.979 1.976 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.243 0.227 0.227
26 11.211 0.391 0.214 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.207 0.386 0.218 1.981 1.974 1.978 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.228
28 11.211 0.395 0.211 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.213 0.370 0.234 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.244 0.227 0.227
30 11.210 0.394 0.212 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.191 0.379 0.215 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.212 0.407 0.203 1.984 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.226 0.232 0.229
41 11.195 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.204 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
47 11.218 0.412 0.202 1.984 1.975 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.232 0.230
49 11.174 0.327 0.246 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.176 0.338 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.171 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.224
53 11.180 0.333 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.230 0.225
54 11.175 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.194 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.899 -0.052 1.700 1.840 1.655 -0.085 -0.137 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.776 1.888 -0.047 1.703 1.848 1.649 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.787 1.856 -0.040 1.753 1.793 1.698 -0.095 -0.113 -0.093
0.006 0.004 0.008 0.005 0.006
10 6.779 1.890 -0.050 1.703 1.862 1.641 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.007 0.005
11 6.777 1.897 -0.051 1.701 1.846 1.653 -0.085 -0.139 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.774 1.888 -0.047 1.702 1.850 1.646 -0.083 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.810 1.874 -0.051 1.700 1.756 1.802 -0.088 -0.104 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.808 1.872 -0.049 1.724 1.751 1.782 -0.095 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.732 1.741 1.787 -0.093 -0.102 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.872 -0.049 1.735 1.751 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.808 1.873 -0.050 1.700 1.755 1.801 -0.090 -0.104 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.801 1.872 -0.049 1.736 1.748 1.764 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.759 1.741 1.762 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.789 1.864 -0.042 1.755 1.727 1.757 -0.101 -0.102 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.798 1.863 -0.043 1.763 1.736 1.754 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.767 1.718 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.804 1.862 -0.044 1.759 1.742 1.761 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.798 1.865 -0.044 1.767 1.719 1.767 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.822 1.861 -0.045 1.758 1.761 1.767 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.814 1.859 -0.043 1.755 1.753 1.767 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.753 1.757 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.043 1.755 1.750 1.776 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.810 1.859 -0.043 1.735 1.766 1.770 -0.097 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.812 1.859 -0.043 1.753 1.750 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.859 -0.046 1.771 1.748 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.859 -0.046 1.773 1.749 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.757 1.782 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.832 1.859 -0.046 1.772 1.747 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.534 1.679 0.010 0.112 0.364 0.140 0.013 0.023 0.025
0.008 0.043 0.048 0.056 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 900 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
1.00426609 0.66178063 0.37639578 1 1 Zn
0.50816028 0.66342090 0.37792225 1 2 Zn
1.01856569 0.32901888 0.37795183 1 3 Zn
0.47608607 0.32641376 0.36650969 1 4 Zn
1.00445297 0.99606351 0.37706114 1 5 Zn
0.51030300 0.99283939 0.37834637 1 6 Zn
0.68802707 0.65930853 0.39204728 2 7 O
0.18649963 0.66177238 0.38892669 2 8 O
0.66683320 0.32965415 0.38978135 2 9 O
0.19928386 0.33002015 0.38537836 2 10 O
0.68846720 0.99769561 0.39192155 2 11 O
0.18672203 0.99608590 0.38884488 2 12 O
0.23633012 0.15793721 0.35277510 1 13 Zn
0.43110283 0.14923862 0.34642676 2 14 O
0.73754336 0.82842213 0.35745462 1 15 Zn
0.92809540 0.82919185 0.35118152 2 16 O
0.23583063 0.82912337 0.35651300 1 17 Zn
0.43042432 0.82890013 0.35454939 2 18 O
0.73785441 0.50118469 0.35407721 1 19 Zn
0.92903361 0.49072153 0.35328947 2 20 O
0.23630126 0.50271089 0.35272851 1 21 Zn
0.43098261 0.51072548 0.34629885 2 22 O
0.73696142 0.15679977 0.35437386 1 23 Zn
0.92893328 0.16936129 0.35319948 2 24 O
0.49285246 0.15183645 0.28026557 1 25 Zn
0.99090016 0.82793067 0.28438752 1 26 Zn
0.49021414 0.82715499 0.28707198 1 27 Zn
0.98505937 0.49517949 0.28511806 1 28 Zn
0.49270198 0.49674252 0.28025306 1 29 Zn
0.98411165 0.16192518 0.28553731 1 30 Zn
0.17999992 0.16066311 0.28659826 2 31 O
0.68315176 0.82868667 0.28954276 2 32 O
0.18403822 0.82763779 0.28921407 2 33 O
0.68595673 0.49281790 0.28862002 2 34 O
0.18071833 0.49632008 0.28640481 2 35 O
0.68520852 0.16337767 0.28861162 2 36 O
0.23508570 0.99336681 0.25223236 1 37 Zn
0.42547681 0.98530794 0.25136390 2 38 O
0.73426998 0.66277170 0.25177985 1 39 Zn
0.92691482 0.66159859 0.25255968 2 40 O
0.23393856 0.66281114 0.25215241 1 41 Zn
0.42877390 0.66532376 0.25165823 2 42 O
0.73445767 0.32808089 0.25176102 1 43 Zn
0.93038018 0.32846923 0.25229857 2 44 O
0.23434767 0.32809856 0.25227115 1 45 Zn
0.42925687 0.32515267 0.25213760 2 46 O
0.73325252 0.99380639 0.25200428 1 47 Zn
0.92888022 0.99483165 0.25260003 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.62474775 0.34063762 0.44667053 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9718 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3874 -92230.1313 -92230.1398 0.0259 -3.5272
Dipole moment in unit cell = -0.0000 -0.0000 -0.5195 D
Electric field for dipole correction = 0.000000 0.000000 0.000250 Ry/Bohr/e
siesta: 2 -92230.5145 -92230.3530 -92230.3614 0.0313 -3.4984
Dipole moment in unit cell = 0.0000 0.0000 0.7074 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 3 -92230.3809 -92230.1814 -92230.1901 0.0209 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 0.6389 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 4 -92230.3809 -92230.2103 -92230.2187 0.0177 -3.5028
Dipole moment in unit cell = 0.0000 0.0000 0.9748 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 5 -92230.3807 -92230.3057 -92230.3142 0.0088 -3.5006
Dipole moment in unit cell = 0.0000 0.0000 0.9323 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 6 -92230.3806 -92230.3063 -92230.3147 0.0083 -3.4995
Dipole moment in unit cell = 0.0000 0.0000 0.8468 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 7 -92230.3781 -92230.3575 -92230.3659 0.0047 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.8645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e
siesta: 8 -92230.3781 -92230.3594 -92230.3678 0.0043 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.8463 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 9 -92230.3775 -92230.3733 -92230.3818 0.0008 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.8476 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e
siesta: 10 -92230.3775 -92230.3735 -92230.3820 0.0008 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.8529 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 11 -92230.3774 -92230.3757 -92230.3841 0.0003 -3.5113
Dipole moment in unit cell = 0.0000 0.0000 0.8577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3763
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.695473 -4.477232 -1.767605
----------------------------------------
Max 1.389011
Res 0.377141 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.869605 constrained
Stress-tensor-Voigt (kbar): -22.57 -31.88 -13.15 -0.39 -0.90 0.87
(Free)E + p*V (eV/cell) -92187.6321
Target enthalpy (eV/cell) -92230.3848
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.480 0.207 1.979 1.981 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.178 0.227
2 11.212 0.450 0.222 1.978 1.979 1.974 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.181 0.219
3 11.232 0.478 0.211 1.978 1.982 1.971 1.978 1.969 0.007
0.003 0.002 0.004 0.008 0.231 0.178 0.229
4 11.260 0.464 0.253 1.977 1.975 1.966 1.982 1.967 0.008
0.007 0.003 0.003 0.010 0.244 0.194 0.207
5 11.234 0.488 0.203 1.979 1.982 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.177 0.226
6 11.214 0.457 0.220 1.979 1.980 1.974 1.975 1.971 0.007
0.003 0.002 0.004 0.008 0.234 0.181 0.219
13 11.222 0.367 0.233 1.983 1.973 1.978 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.232 0.397 0.216 1.983 1.975 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.226
17 11.209 0.368 0.226 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.241 0.220
19 11.210 0.398 0.214 1.983 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.226
21 11.220 0.363 0.234 1.983 1.973 1.978 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.244 0.221
23 11.212 0.404 0.211 1.983 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.225
25 11.216 0.379 0.229 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.242 0.227 0.227
26 11.215 0.398 0.211 1.980 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.229
27 11.212 0.395 0.213 1.982 1.974 1.978 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.228
28 11.214 0.401 0.208 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.228
29 11.214 0.376 0.230 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.243 0.227 0.227
30 11.212 0.401 0.208 1.982 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.228
37 11.190 0.376 0.216 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.211 0.404 0.205 1.984 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.226 0.232 0.229
41 11.195 0.383 0.213 1.983 1.974 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.230 0.224
43 11.204 0.389 0.212 1.984 1.974 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.198 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.219 0.410 0.203 1.984 1.975 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.005 0.227 0.232 0.231
49 11.175 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.177 0.341 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.223
52 11.171 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.181 0.335 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.230 0.225
54 11.176 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.194 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.901 -0.052 1.701 1.833 1.656 -0.085 -0.136 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.774 1.889 -0.047 1.703 1.845 1.648 -0.082 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
9 6.791 1.857 -0.040 1.753 1.802 1.693 -0.095 -0.116 -0.092
0.006 0.004 0.008 0.005 0.006
10 6.780 1.890 -0.050 1.704 1.863 1.640 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.007 0.005
11 6.776 1.899 -0.052 1.703 1.840 1.653 -0.086 -0.138 -0.076
0.007 0.006 0.007 0.007 0.005
12 6.772 1.889 -0.047 1.702 1.848 1.645 -0.082 -0.136 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.811 1.875 -0.051 1.701 1.754 1.802 -0.088 -0.104 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.725 1.753 1.781 -0.096 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.730 1.745 1.786 -0.093 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.804 1.872 -0.049 1.735 1.753 1.764 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.805 1.873 -0.049 1.702 1.751 1.799 -0.091 -0.103 -0.111
0.008 0.007 0.006 0.008 0.006
24 6.802 1.872 -0.049 1.737 1.749 1.764 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.800 1.862 -0.043 1.757 1.739 1.761 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.007 0.005
32 6.785 1.864 -0.042 1.755 1.725 1.754 -0.101 -0.102 -0.099
0.007 0.006 0.006 0.008 0.005
33 6.796 1.863 -0.043 1.763 1.734 1.752 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.767 1.718 1.769 -0.104 -0.100 -0.105
0.007 0.006 0.006 0.008 0.005
35 6.802 1.862 -0.043 1.757 1.741 1.760 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.007 0.005
36 6.798 1.865 -0.044 1.767 1.719 1.766 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.822 1.861 -0.045 1.760 1.761 1.764 -0.102 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.756 1.753 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.816 1.859 -0.043 1.753 1.756 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.754 1.748 1.777 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.810 1.859 -0.043 1.736 1.768 1.767 -0.097 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.810 1.859 -0.042 1.752 1.749 1.769 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.859 -0.046 1.772 1.748 1.787 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.009 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.859 -0.046 1.773 1.749 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.769 1.757 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.859 -0.046 1.773 1.747 1.785 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.777 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.720 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.529 1.671 0.010 0.114 0.370 0.136 0.014 0.022 0.024
0.008 0.044 0.048 0.056 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 900 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
1.00455440 0.66171652 0.37606237 1 1 Zn
0.50772505 0.66359867 0.37792652 1 2 Zn
1.01791412 0.32892047 0.37759332 1 3 Zn
0.47774926 0.32744731 0.36504845 1 4 Zn
1.00458753 0.99609449 0.37658485 1 5 Zn
0.50926046 0.99312964 0.37827964 1 6 Zn
0.68773963 0.65927204 0.39156440 2 7 O
0.18572152 0.66125757 0.38842558 2 8 O
0.66473752 0.32935746 0.39002271 2 9 O
0.19901058 0.32964909 0.38539476 2 10 O
0.68814523 0.99769485 0.39142501 2 11 O
0.18600160 0.99658826 0.38842285 2 12 O
0.23614405 0.15817397 0.35261070 1 13 Zn
0.43096245 0.14847724 0.34622765 2 14 O
0.73672658 0.82837678 0.35707051 1 15 Zn
0.92844703 0.82910773 0.35068955 2 16 O
0.23546005 0.82891985 0.35621270 1 17 Zn
0.43049889 0.82876050 0.35381424 2 18 O
0.73708440 0.50003189 0.35439615 1 19 Zn
0.92886271 0.49063330 0.35260755 2 20 O
0.23629116 0.50157969 0.35255637 1 21 Zn
0.43105481 0.51005817 0.34614884 2 22 O
0.73635347 0.15771531 0.35458793 1 23 Zn
0.92882649 0.16890609 0.35254579 2 24 O
0.49309796 0.15188720 0.28021355 1 25 Zn
0.99160152 0.82809914 0.28427240 1 26 Zn
0.49106898 0.82708146 0.28690006 1 27 Zn
0.98683036 0.49519801 0.28485963 1 28 Zn
0.49305081 0.49672997 0.28019086 1 29 Zn
0.98611396 0.16207457 0.28518031 1 30 Zn
0.18094915 0.16119414 0.28652950 2 31 O
0.68372526 0.82881657 0.28942611 2 32 O
0.18421009 0.82798361 0.28891954 2 33 O
0.68609258 0.49295721 0.28869675 2 34 O
0.18156522 0.49614789 0.28634858 2 35 O
0.68550879 0.16384379 0.28870494 2 36 O
0.23482132 0.99350642 0.25213463 1 37 Zn
0.42707203 0.98550340 0.25134365 2 38 O
0.73431976 0.66237835 0.25205314 1 39 Zn
0.92831303 0.66173868 0.25245557 2 40 O
0.23456522 0.66295700 0.25207347 1 41 Zn
0.42999087 0.66549137 0.25164311 2 42 O
0.73527176 0.32822881 0.25177133 1 43 Zn
0.93106304 0.32860473 0.25222214 2 44 O
0.23441495 0.32823573 0.25206954 1 45 Zn
0.43031290 0.32522464 0.25210760 2 46 O
0.73416844 0.99430930 0.25218358 1 47 Zn
0.92993823 0.99514798 0.25248373 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.61527386 0.34005761 0.44665734 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000514 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.4181 -92230.6187 -92230.6271 0.0293 -3.4859
Dipole moment in unit cell = 0.0000 0.0000 0.0986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000048 Ry/Bohr/e
siesta: 2 -92230.4805 -92230.3882 -92230.3967 0.0230 -3.5502
Dipole moment in unit cell = 0.0000 0.0000 0.6390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 3 -92230.4164 -92230.5156 -92230.5241 0.0133 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 0.7631 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 4 -92230.4130 -92230.5065 -92230.5150 0.0115 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.9635 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 5 -92230.4142 -92230.4471 -92230.4555 0.0072 -3.5186
Dipole moment in unit cell = 0.0000 0.0000 1.0939 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000527 Ry/Bohr/e
siesta: 6 -92230.4100 -92230.4184 -92230.4268 0.0065 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 0.9205 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 7 -92230.4091 -92230.4099 -92230.4183 0.0049 -3.4959
Dipole moment in unit cell = 0.0000 0.0000 0.9231 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 8 -92230.4085 -92230.4080 -92230.4164 0.0028 -3.4962
Dipole moment in unit cell = 0.0000 0.0000 0.9699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 9 -92230.4081 -92230.4053 -92230.4138 0.0009 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.9642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 10 -92230.4080 -92230.4060 -92230.4145 0.0004 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.9605 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4061
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.104522 -4.701556 -1.339151
----------------------------------------
Max 1.389285
Res 0.361448 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.573385 constrained
Stress-tensor-Voigt (kbar): -22.83 -32.30 -13.83 -0.29 -0.68 0.74
(Free)E + p*V (eV/cell) -92186.7951
Target enthalpy (eV/cell) -92230.4145
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.478 0.208 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.178 0.227
2 11.215 0.453 0.221 1.978 1.979 1.974 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.181 0.219
3 11.236 0.483 0.209 1.978 1.982 1.972 1.978 1.970 0.007
0.003 0.002 0.004 0.008 0.232 0.178 0.229
4 11.255 0.441 0.268 1.977 1.975 1.965 1.982 1.966 0.009
0.007 0.003 0.003 0.010 0.244 0.198 0.207
5 11.234 0.485 0.205 1.979 1.982 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.177 0.226
6 11.215 0.458 0.219 1.979 1.980 1.974 1.975 1.972 0.007
0.003 0.002 0.004 0.008 0.234 0.181 0.219
13 11.221 0.364 0.234 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.230 0.396 0.215 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.226
17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.241 0.219
19 11.210 0.400 0.213 1.983 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.226
21 11.219 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.221
23 11.212 0.404 0.210 1.983 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.226
25 11.214 0.373 0.233 1.979 1.976 1.977 1.980 1.974 0.005
0.004 0.005 0.004 0.007 0.243 0.227 0.227
26 11.212 0.391 0.214 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.207 0.386 0.217 1.981 1.974 1.978 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.228
28 11.211 0.395 0.211 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.228
29 11.213 0.370 0.234 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.244 0.227 0.227
30 11.210 0.394 0.211 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.191 0.379 0.215 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.213 0.407 0.203 1.984 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.226 0.232 0.229
41 11.196 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.204 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
47 11.219 0.412 0.202 1.984 1.975 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.226 0.232 0.230
49 11.174 0.327 0.246 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.176 0.338 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.171 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.224
53 11.180 0.333 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.230 0.225
54 11.175 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.229 0.225
61 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.194 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.899 -0.052 1.700 1.840 1.655 -0.085 -0.137 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.776 1.888 -0.047 1.703 1.848 1.649 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.787 1.856 -0.040 1.753 1.793 1.698 -0.095 -0.113 -0.093
0.006 0.004 0.008 0.005 0.006
10 6.779 1.890 -0.050 1.703 1.862 1.641 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.007 0.005
11 6.777 1.897 -0.051 1.701 1.846 1.653 -0.085 -0.139 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.774 1.888 -0.047 1.702 1.850 1.646 -0.083 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.810 1.874 -0.051 1.700 1.756 1.802 -0.088 -0.104 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.808 1.872 -0.050 1.724 1.751 1.782 -0.096 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.732 1.741 1.787 -0.093 -0.102 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.872 -0.049 1.735 1.752 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.808 1.873 -0.050 1.700 1.755 1.801 -0.090 -0.104 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.801 1.872 -0.049 1.736 1.749 1.764 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.759 1.741 1.762 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.789 1.864 -0.043 1.755 1.727 1.757 -0.101 -0.102 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.798 1.863 -0.043 1.762 1.736 1.754 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.865 -0.044 1.767 1.719 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.804 1.862 -0.044 1.759 1.742 1.761 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.798 1.865 -0.044 1.767 1.719 1.767 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.822 1.861 -0.045 1.758 1.761 1.767 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.814 1.859 -0.043 1.755 1.753 1.767 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.753 1.757 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.043 1.755 1.750 1.776 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.810 1.859 -0.042 1.736 1.766 1.770 -0.097 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.812 1.859 -0.043 1.753 1.750 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.859 -0.046 1.771 1.748 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.859 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.757 1.782 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.832 1.859 -0.046 1.772 1.747 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.719 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.534 1.679 0.010 0.112 0.364 0.140 0.013 0.023 0.025
0.008 0.043 0.048 0.056 0.013
mulliken: Qtot = 867.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0280
* Maximum dynamic memory allocated = 901 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
1.00520828 0.66190200 0.37665592 1 1 Zn
0.50800938 0.66306554 0.37795864 1 2 Zn
1.01786401 0.32907169 0.37760904 1 3 Zn
0.47514993 0.32791607 0.36672189 1 4 Zn
1.00521959 0.99586847 0.37707437 1 5 Zn
0.50949257 0.99345256 0.37829949 1 6 Zn
0.68779321 0.65893471 0.39184006 2 7 O
0.18550580 0.66158052 0.38881839 2 8 O
0.66673818 0.32946450 0.38954238 2 9 O
0.19988751 0.32989602 0.38538177 2 10 O
0.68869835 0.99807842 0.39172830 2 11 O
0.18572959 0.99657630 0.38868613 2 12 O
0.23561282 0.15746505 0.35263596 1 13 Zn
0.43145038 0.14918426 0.34635906 2 14 O
0.73686092 0.82831949 0.35729078 1 15 Zn
0.92850381 0.82919308 0.35118593 2 16 O
0.23580442 0.82894305 0.35631192 1 17 Zn
0.43062365 0.82902770 0.35415511 2 18 O
0.73722871 0.50171036 0.35402638 1 19 Zn
0.92925498 0.49070664 0.35318563 2 20 O
0.23568368 0.50339956 0.35256660 1 21 Zn
0.43133882 0.50879303 0.34623460 2 22 O
0.73674079 0.15672280 0.35441582 1 23 Zn
0.92893466 0.16867174 0.35318514 2 24 O
0.49296210 0.15228896 0.28032442 1 25 Zn
0.99085717 0.82803389 0.28442631 1 26 Zn
0.48968250 0.82703352 0.28703553 1 27 Zn
0.98451847 0.49502247 0.28532275 1 28 Zn
0.49295271 0.49649055 0.28032813 1 29 Zn
0.98390019 0.16180144 0.28576444 1 30 Zn
0.17964952 0.16068343 0.28678098 2 31 O
0.68311207 0.82859495 0.28967119 2 32 O
0.18387883 0.82771553 0.28921442 2 33 O
0.68546923 0.49325610 0.28871756 2 34 O
0.18025575 0.49606657 0.28663686 2 35 O
0.68482563 0.16290758 0.28873831 2 36 O
0.23475786 0.99355941 0.25229973 1 37 Zn
0.42655287 0.98577536 0.25133927 2 38 O
0.73504994 0.66287831 0.25201036 1 39 Zn
0.92728085 0.66171422 0.25244634 2 40 O
0.23470625 0.66280329 0.25220989 1 41 Zn
0.42913374 0.66521996 0.25166382 2 42 O
0.73550320 0.32812642 0.25189539 1 43 Zn
0.93003073 0.32844192 0.25222292 2 44 O
0.23482115 0.32805727 0.25229381 1 45 Zn
0.42969079 0.32513637 0.25212213 2 46 O
0.73476483 0.99366016 0.25213878 1 47 Zn
0.92871117 0.99478893 0.25249961 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.62488924 0.34082647 0.44690281 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2120 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5002 -92230.2686 -92230.2771 0.0293 -3.5129
Dipole moment in unit cell = -0.0000 -0.0000 -1.7924 D
Electric field for dipole correction = 0.000000 0.000000 0.000864 Ry/Bohr/e
siesta: 2 -92230.8007 -92230.4459 -92230.4543 0.0494 -3.6234
Dipole moment in unit cell = 0.0000 0.0000 0.7706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92230.4940 -92230.3055 -92230.3142 0.0274 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.7533 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 4 -92230.4939 -92230.3106 -92230.3191 0.0267 -3.5008
Dipole moment in unit cell = 0.0000 0.0000 0.9746 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 5 -92230.4931 -92230.4407 -92230.4492 0.0092 -3.5072
Dipole moment in unit cell = 0.0000 0.0000 0.8559 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 6 -92230.4932 -92230.4426 -92230.4511 0.0085 -3.5043
Dipole moment in unit cell = 0.0000 0.0000 0.9167 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: 7 -92230.4901 -92230.4752 -92230.4837 0.0042 -3.5072
Dipole moment in unit cell = 0.0000 0.0000 0.9150 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 8 -92230.4900 -92230.4778 -92230.4863 0.0035 -3.5072
Dipole moment in unit cell = 0.0000 0.0000 0.9150 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 9 -92230.4894 -92230.4858 -92230.4943 0.0009 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 0.9155 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 10 -92230.4894 -92230.4860 -92230.4944 0.0008 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.9170 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: 11 -92230.4894 -92230.4876 -92230.4960 0.0003 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.9164 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4883
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.170654 -4.657868 -2.063014
----------------------------------------
Max 1.388078
Res 0.355941 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.391895 constrained
Stress-tensor-Voigt (kbar): -22.85 -31.82 -13.22 -0.19 -0.70 0.78
(Free)E + p*V (eV/cell) -92187.5496
Target enthalpy (eV/cell) -92230.4968
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.178 0.226
2 11.216 0.456 0.220 1.979 1.979 1.975 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.181 0.219
3 11.235 0.481 0.210 1.978 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.004 0.008 0.232 0.178 0.230
4 11.255 0.459 0.254 1.977 1.975 1.966 1.983 1.966 0.008
0.007 0.003 0.003 0.010 0.243 0.194 0.208
5 11.231 0.481 0.206 1.979 1.982 1.973 1.981 1.971 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.215 0.459 0.218 1.979 1.980 1.975 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.219
13 11.222 0.365 0.234 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.233 0.398 0.215 1.984 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.226
17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.241 0.220
19 11.209 0.396 0.216 1.983 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.218 0.238 0.226
21 11.220 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.220
23 11.209 0.400 0.212 1.983 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.006 0.005 0.219 0.237 0.225
25 11.211 0.374 0.231 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.242 0.226 0.227
26 11.215 0.398 0.211 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.236 0.226 0.229
27 11.210 0.393 0.214 1.982 1.974 1.978 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.227 0.228
28 11.214 0.401 0.208 1.982 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
29 11.210 0.372 0.232 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.243 0.226 0.227
30 11.213 0.400 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.193 0.382 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.212 0.404 0.204 1.983 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.226 0.232 0.229
41 11.197 0.387 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.205 0.391 0.211 1.983 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.228
45 11.199 0.396 0.206 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.217 0.408 0.203 1.984 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.230
49 11.174 0.327 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.176 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.171 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.181 0.334 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.225
54 11.175 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.900 -0.052 1.702 1.835 1.655 -0.085 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.846 1.650 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.039 1.752 1.795 1.692 -0.095 -0.113 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.777 1.892 -0.050 1.702 1.864 1.637 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.776 1.899 -0.051 1.702 1.843 1.653 -0.085 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
12 6.776 1.888 -0.047 1.704 1.849 1.646 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.810 1.874 -0.051 1.703 1.751 1.804 -0.089 -0.104 -0.114
0.009 0.007 0.006 0.008 0.006
16 6.807 1.872 -0.049 1.725 1.750 1.781 -0.096 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.731 1.743 1.786 -0.093 -0.102 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.804 1.872 -0.049 1.736 1.751 1.766 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.809 1.873 -0.050 1.703 1.751 1.804 -0.090 -0.104 -0.113
0.009 0.007 0.006 0.008 0.006
24 6.803 1.872 -0.049 1.737 1.749 1.766 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.801 1.862 -0.043 1.758 1.739 1.761 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.007 0.005
32 6.786 1.864 -0.042 1.756 1.724 1.756 -0.101 -0.102 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.797 1.863 -0.043 1.763 1.734 1.753 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.800 1.865 -0.044 1.769 1.720 1.768 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.801 1.862 -0.043 1.759 1.740 1.760 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
36 6.799 1.865 -0.044 1.768 1.720 1.766 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.822 1.861 -0.045 1.759 1.761 1.766 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.043 1.757 1.754 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.754 1.757 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.756 1.749 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.811 1.859 -0.043 1.737 1.768 1.767 -0.098 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.813 1.860 -0.043 1.754 1.751 1.768 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.859 -0.046 1.771 1.749 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.769 1.757 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.859 -0.046 1.772 1.748 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.537 1.678 0.010 0.113 0.371 0.136 0.013 0.023 0.023
0.007 0.044 0.049 0.056 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 903 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
1.00586215 0.66208748 0.37724948 1 1 Zn
0.50829371 0.66253241 0.37799076 1 2 Zn
1.01781390 0.32922290 0.37762476 1 3 Zn
0.47255060 0.32838483 0.36839533 1 4 Zn
1.00585164 0.99564245 0.37756390 1 5 Zn
0.50972469 0.99377547 0.37831933 1 6 Zn
0.68784679 0.65859737 0.39211572 2 7 O
0.18529007 0.66190347 0.38921120 2 8 O
0.66873884 0.32957154 0.38906204 2 9 O
0.20076443 0.33014295 0.38536879 2 10 O
0.68925147 0.99846199 0.39203160 2 11 O
0.18545758 0.99656433 0.38894941 2 12 O
0.23508160 0.15675614 0.35266122 1 13 Zn
0.43193830 0.14989127 0.34649048 2 14 O
0.73699526 0.82826219 0.35751105 1 15 Zn
0.92856060 0.82927843 0.35168231 2 16 O
0.23614879 0.82896624 0.35641114 1 17 Zn
0.43074841 0.82929491 0.35449598 2 18 O
0.73737303 0.50338884 0.35365661 1 19 Zn
0.92964724 0.49077998 0.35376372 2 20 O
0.23507620 0.50521942 0.35257682 1 21 Zn
0.43162283 0.50752789 0.34632035 2 22 O
0.73712811 0.15573029 0.35424371 1 23 Zn
0.92904284 0.16843740 0.35382449 2 24 O
0.49282623 0.15269072 0.28043529 1 25 Zn
0.99011282 0.82796864 0.28458023 1 26 Zn
0.48829601 0.82698559 0.28717101 1 27 Zn
0.98220659 0.49484693 0.28578586 1 28 Zn
0.49285460 0.49625112 0.28046539 1 29 Zn
0.98168642 0.16152832 0.28634857 1 30 Zn
0.17834989 0.16017273 0.28703247 2 31 O
0.68249888 0.82837333 0.28991626 2 32 O
0.18354757 0.82744744 0.28950930 2 33 O
0.68484587 0.49355499 0.28873837 2 34 O
0.17894627 0.49598525 0.28692515 2 35 O
0.68414247 0.16197137 0.28877168 2 36 O
0.23469441 0.99361240 0.25246482 1 37 Zn
0.42603372 0.98604731 0.25133489 2 38 O
0.73578013 0.66337828 0.25196759 1 39 Zn
0.92624867 0.66168975 0.25243710 2 40 O
0.23484729 0.66264959 0.25234632 1 41 Zn
0.42827660 0.66494854 0.25168453 2 42 O
0.73573464 0.32802403 0.25201945 1 43 Zn
0.92899843 0.32827911 0.25222369 2 44 O
0.23522735 0.32787882 0.25251809 1 45 Zn
0.42906869 0.32504809 0.25213665 2 46 O
0.73536122 0.99301102 0.25209398 1 47 Zn
0.92748411 0.99442989 0.25251549 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.63450463 0.34159532 0.44714828 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000602 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5053 -92230.2654 -92230.2738 0.0300 -3.5239
Dipole moment in unit cell = -0.0000 -0.0000 -2.6620 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 2 -92230.9830 -92230.4240 -92230.4324 0.0597 -3.7209
Dipole moment in unit cell = 0.0000 0.0000 0.7522 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 3 -92230.4973 -92230.2982 -92230.3068 0.0301 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.7543 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e
siesta: 4 -92230.4971 -92230.3003 -92230.3088 0.0297 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.8738 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e
siesta: 5 -92230.4956 -92230.4377 -92230.4462 0.0079 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.8970 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 6 -92230.4930 -92230.4664 -92230.4748 0.0043 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.8583 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 7 -92230.4931 -92230.4785 -92230.4869 0.0039 -3.5146
Dipole moment in unit cell = 0.0000 0.0000 0.9180 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: 8 -92230.4926 -92230.4874 -92230.4958 0.0012 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: 9 -92230.4926 -92230.4892 -92230.4977 0.0008 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.8745 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e
siesta: 10 -92230.4925 -92230.4907 -92230.4991 0.0003 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.8675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4909
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.962873 -4.875776 -2.254261
----------------------------------------
Max 1.387214
Res 0.361192 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.455474 constrained
Stress-tensor-Voigt (kbar): -22.88 -31.23 -12.50 -0.10 -0.71 0.78
(Free)E + p*V (eV/cell) -92188.3653
Target enthalpy (eV/cell) -92230.4993
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.227 0.474 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.233 0.179 0.226
2 11.217 0.458 0.219 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.220
3 11.235 0.480 0.211 1.977 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.004 0.008 0.232 0.178 0.230
4 11.256 0.476 0.240 1.978 1.974 1.967 1.983 1.967 0.008
0.007 0.003 0.003 0.010 0.242 0.190 0.208
5 11.228 0.478 0.208 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.215 0.460 0.217 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.219
13 11.223 0.366 0.234 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.236 0.401 0.214 1.984 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.226
17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.241 0.220
19 11.208 0.393 0.218 1.983 1.974 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.219 0.238 0.225
21 11.221 0.363 0.235 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.220
23 11.207 0.395 0.214 1.983 1.974 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.220 0.237 0.224
25 11.209 0.375 0.229 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.226 0.227
26 11.217 0.404 0.208 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.235 0.226 0.229
27 11.213 0.399 0.211 1.982 1.974 1.978 1.979 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.228
28 11.216 0.406 0.205 1.982 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.228
29 11.207 0.373 0.230 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.241 0.226 0.226
30 11.216 0.407 0.205 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.225 0.228
37 11.195 0.385 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
39 11.211 0.401 0.206 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.229
41 11.199 0.389 0.210 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.225
43 11.206 0.391 0.211 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.229
45 11.200 0.400 0.203 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.216 0.405 0.205 1.983 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.230
49 11.173 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.176 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.173 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.170 0.335 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.224
53 11.181 0.335 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.225
54 11.175 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.902 -0.053 1.705 1.830 1.655 -0.085 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
8 6.780 1.889 -0.048 1.709 1.843 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.779 1.853 -0.037 1.749 1.795 1.685 -0.094 -0.111 -0.089
0.006 0.004 0.008 0.004 0.006
10 6.774 1.893 -0.050 1.701 1.865 1.633 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.775 1.900 -0.052 1.703 1.839 1.653 -0.085 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
12 6.777 1.888 -0.047 1.706 1.848 1.647 -0.084 -0.136 -0.075
0.007 0.006 0.007 0.007 0.006
14 6.809 1.874 -0.051 1.705 1.745 1.805 -0.090 -0.103 -0.114
0.008 0.007 0.006 0.008 0.006
16 6.806 1.872 -0.049 1.725 1.749 1.781 -0.096 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.731 1.744 1.786 -0.093 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.806 1.871 -0.049 1.736 1.751 1.769 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.810 1.874 -0.051 1.706 1.746 1.806 -0.090 -0.103 -0.114
0.008 0.007 0.006 0.008 0.006
24 6.806 1.872 -0.049 1.739 1.749 1.769 -0.097 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.798 1.861 -0.042 1.758 1.737 1.760 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.007 0.005
32 6.783 1.863 -0.041 1.757 1.720 1.754 -0.101 -0.101 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.795 1.863 -0.042 1.764 1.733 1.752 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.802 1.865 -0.044 1.770 1.720 1.767 -0.105 -0.100 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.798 1.861 -0.042 1.758 1.737 1.759 -0.101 -0.102 -0.104
0.007 0.006 0.006 0.007 0.005
36 6.800 1.865 -0.044 1.769 1.721 1.765 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.760 1.765 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
40 6.816 1.860 -0.044 1.758 1.754 1.765 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.755 1.758 1.767 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.756 1.748 1.775 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.739 1.771 1.765 -0.098 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.813 1.860 -0.043 1.756 1.751 1.767 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.859 -0.046 1.771 1.749 1.785 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.859 -0.046 1.771 1.748 1.784 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.542 1.679 0.009 0.114 0.378 0.133 0.013 0.023 0.022
0.007 0.045 0.049 0.056 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 903 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
1.00565354 0.66202830 0.37706012 1 1 Zn
0.50820300 0.66270249 0.37798052 1 2 Zn
1.01782989 0.32917466 0.37761974 1 3 Zn
0.47337986 0.32823528 0.36786145 1 4 Zn
1.00564999 0.99571456 0.37740773 1 5 Zn
0.50965064 0.99367245 0.37831300 1 6 Zn
0.68782970 0.65870499 0.39202777 2 7 O
0.18535889 0.66180044 0.38908588 2 8 O
0.66810057 0.32953739 0.38921528 2 9 O
0.20048467 0.33006418 0.38537293 2 10 O
0.68907501 0.99833962 0.39193484 2 11 O
0.18554436 0.99656815 0.38886541 2 12 O
0.23525108 0.15698230 0.35265316 1 13 Zn
0.43178264 0.14966571 0.34644855 2 14 O
0.73695240 0.82828047 0.35744078 1 15 Zn
0.92854248 0.82925120 0.35152395 2 16 O
0.23603892 0.82895884 0.35637949 1 17 Zn
0.43070861 0.82920966 0.35438723 2 18 O
0.73732699 0.50285336 0.35377458 1 19 Zn
0.92952210 0.49075658 0.35357929 2 20 O
0.23527001 0.50463883 0.35257356 1 21 Zn
0.43153222 0.50793151 0.34629299 2 22 O
0.73700454 0.15604693 0.35429862 1 23 Zn
0.92900833 0.16851216 0.35362052 2 24 O
0.49286957 0.15256254 0.28039992 1 25 Zn
0.99035029 0.82798946 0.28453113 1 26 Zn
0.48873834 0.82700088 0.28712779 1 27 Zn
0.98294415 0.49490293 0.28563811 1 28 Zn
0.49288590 0.49632751 0.28042160 1 29 Zn
0.98239268 0.16161545 0.28616222 1 30 Zn
0.17876451 0.16033566 0.28695224 2 31 O
0.68269450 0.82844403 0.28983807 2 32 O
0.18365325 0.82753297 0.28941522 2 33 O
0.68504474 0.49345964 0.28873173 2 34 O
0.17936403 0.49601119 0.28683318 2 35 O
0.68436042 0.16227005 0.28876104 2 36 O
0.23471465 0.99359549 0.25241215 1 37 Zn
0.42619934 0.98596055 0.25133629 2 38 O
0.73554718 0.66321878 0.25198124 1 39 Zn
0.92657797 0.66169756 0.25244005 2 40 O
0.23480229 0.66269863 0.25230280 1 41 Zn
0.42855005 0.66503513 0.25167792 2 42 O
0.73566080 0.32805669 0.25197988 1 43 Zn
0.92932777 0.32833105 0.25222344 2 44 O
0.23509776 0.32793575 0.25244654 1 45 Zn
0.42926716 0.32507625 0.25213202 2 46 O
0.73517096 0.99321812 0.25210827 1 47 Zn
0.92787558 0.99454443 0.25251042 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.63143703 0.34135004 0.44706996 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8067 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.4979 -92230.5606 -92230.5691 0.0256 -3.5089
Dipole moment in unit cell = 0.0000 0.0000 1.6097 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000776 Ry/Bohr/e
siesta: 2 -92230.5161 -92230.4909 -92230.4994 0.0112 -3.5394
Dipole moment in unit cell = 0.0000 0.0000 1.1129 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e
siesta: 3 -92230.4981 -92230.5327 -92230.5411 0.0151 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 1.0171 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: 4 -92230.4971 -92230.5312 -92230.5396 0.0142 -3.5143
Dipole moment in unit cell = 0.0000 0.0000 0.8885 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 5 -92230.4974 -92230.4992 -92230.5076 0.0049 -3.5106
Dipole moment in unit cell = 0.0000 0.0000 0.8299 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 6 -92230.4968 -92230.4969 -92230.5053 0.0024 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8882 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 7 -92230.4966 -92230.4961 -92230.5046 0.0017 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.8876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 8 -92230.4965 -92230.4960 -92230.5045 0.0004 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.8844 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4960
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.133368 -4.810098 -2.299615
----------------------------------------
Max 1.387425
Res 0.358582 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.428577 constrained
Stress-tensor-Voigt (kbar): -22.84 -31.41 -12.73 -0.12 -0.72 0.76
(Free)E + p*V (eV/cell) -92188.1380
Target enthalpy (eV/cell) -92230.5044
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.227 0.475 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
2 11.216 0.457 0.219 1.979 1.979 1.975 1.975 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.220
3 11.235 0.480 0.211 1.977 1.982 1.971 1.979 1.970 0.007
0.003 0.002 0.004 0.008 0.232 0.178 0.230
4 11.255 0.471 0.244 1.978 1.974 1.967 1.983 1.967 0.008
0.007 0.003 0.003 0.010 0.242 0.191 0.208
5 11.229 0.479 0.207 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.215 0.460 0.218 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.180 0.219
13 11.222 0.365 0.234 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.245 0.245 0.220
15 11.235 0.400 0.214 1.984 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.226
17 11.210 0.371 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.241 0.220
19 11.208 0.394 0.217 1.983 1.974 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.219 0.238 0.225
21 11.220 0.363 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.245 0.220
23 11.207 0.397 0.214 1.983 1.974 1.975 1.981 1.975 0.004
0.006 0.007 0.006 0.005 0.220 0.237 0.224
25 11.209 0.374 0.229 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.241 0.226 0.227
26 11.217 0.402 0.209 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.236 0.226 0.229
27 11.212 0.397 0.212 1.982 1.974 1.978 1.979 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.228
28 11.216 0.405 0.206 1.982 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.228
29 11.208 0.373 0.230 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.242 0.226 0.227
30 11.215 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.225 0.228
37 11.194 0.384 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
39 11.211 0.402 0.205 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.226 0.232 0.229
41 11.198 0.389 0.210 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.224
43 11.205 0.391 0.211 1.983 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.229
45 11.200 0.399 0.204 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.216 0.406 0.204 1.983 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.230
49 11.174 0.328 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.237 0.229 0.224
50 11.176 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
52 11.170 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.181 0.335 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.225
54 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.340 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.901 -0.052 1.704 1.832 1.655 -0.085 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
8 6.779 1.889 -0.048 1.708 1.844 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.781 1.854 -0.037 1.750 1.795 1.687 -0.095 -0.112 -0.090
0.006 0.004 0.008 0.005 0.006
10 6.775 1.892 -0.050 1.701 1.865 1.635 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.775 1.899 -0.052 1.703 1.841 1.653 -0.085 -0.138 -0.077
0.007 0.006 0.007 0.007 0.005
12 6.777 1.888 -0.047 1.706 1.848 1.647 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.809 1.874 -0.051 1.704 1.747 1.805 -0.089 -0.103 -0.114
0.008 0.007 0.006 0.008 0.006
16 6.806 1.872 -0.049 1.725 1.750 1.781 -0.096 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.731 1.744 1.786 -0.093 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.805 1.872 -0.049 1.736 1.751 1.768 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.810 1.873 -0.050 1.705 1.748 1.805 -0.090 -0.103 -0.113
0.008 0.007 0.006 0.008 0.006
24 6.805 1.872 -0.049 1.738 1.749 1.768 -0.097 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.799 1.861 -0.042 1.758 1.738 1.760 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.007 0.005
32 6.784 1.864 -0.041 1.756 1.721 1.755 -0.101 -0.101 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.795 1.863 -0.043 1.764 1.733 1.752 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.801 1.865 -0.044 1.770 1.720 1.768 -0.105 -0.100 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.799 1.861 -0.042 1.758 1.738 1.759 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.007 0.005
36 6.799 1.865 -0.044 1.769 1.721 1.765 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.760 1.766 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.044 1.758 1.754 1.766 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.755 1.758 1.767 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.756 1.748 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.739 1.770 1.766 -0.098 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.813 1.860 -0.043 1.755 1.751 1.767 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.859 -0.046 1.771 1.749 1.785 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.771 1.755 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.859 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.859 -0.046 1.772 1.748 1.784 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.540 1.678 0.010 0.114 0.376 0.134 0.013 0.023 0.022
0.007 0.044 0.049 0.056 0.013
mulliken: Qtot = 867.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0318
* Maximum dynamic memory allocated = 904 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
1.00553488 0.66249363 0.37737535 1 1 Zn
0.50766620 0.66181873 0.37797033 1 2 Zn
1.01844431 0.32893199 0.37727196 1 3 Zn
0.47252157 0.32938536 0.36967921 1 4 Zn
1.00537100 0.99508418 0.37734845 1 5 Zn
0.50946151 0.99552048 0.37837164 1 6 Zn
0.68736343 0.65834704 0.39190003 2 7 O
0.18469282 0.66243417 0.38948506 2 8 O
0.66821320 0.32933016 0.38844794 2 9 O
0.20199336 0.33022069 0.38515277 2 10 O
0.68921028 0.99851990 0.39171472 2 11 O
0.18493536 0.99700231 0.38892737 2 12 O
0.23483541 0.15574141 0.35236295 1 13 Zn
0.43233939 0.15028143 0.34662450 2 14 O
0.73523568 0.82844622 0.35763316 1 15 Zn
0.92966729 0.82897657 0.35189475 2 16 O
0.23549513 0.82883725 0.35613804 1 17 Zn
0.43122942 0.82866075 0.35389584 2 18 O
0.73592216 0.50512200 0.35310935 1 19 Zn
0.92971758 0.49205257 0.35359919 2 20 O
0.23490429 0.50538544 0.35219502 1 21 Zn
0.43179308 0.50496877 0.34639076 2 22 O
0.73568724 0.15483585 0.35409945 1 23 Zn
0.92913475 0.16670744 0.35387035 2 24 O
0.49268957 0.15330353 0.28069141 1 25 Zn
0.98913210 0.82809088 0.28505022 1 26 Zn
0.48542179 0.82694833 0.28703828 1 27 Zn
0.98380292 0.49465221 0.28660839 1 28 Zn
0.49291616 0.49563050 0.28064928 1 29 Zn
0.98322360 0.16135116 0.28682894 1 30 Zn
0.17621486 0.16038412 0.28731951 2 31 O
0.68161132 0.82803936 0.29023760 2 32 O
0.18273753 0.82760229 0.28954526 2 33 O
0.68446302 0.49465404 0.28867980 2 34 O
0.17665886 0.49555086 0.28725597 2 35 O
0.68416697 0.16104963 0.28883145 2 36 O
0.23345672 0.99396104 0.25256985 1 37 Zn
0.42833015 0.98708993 0.25138224 2 38 O
0.73465014 0.66345199 0.25249578 1 39 Zn
0.92811327 0.66185671 0.25235118 2 40 O
0.23514047 0.66218141 0.25242119 1 41 Zn
0.42920279 0.66450095 0.25177350 2 42 O
0.73632039 0.32780914 0.25219424 1 43 Zn
0.92857159 0.32793224 0.25228694 2 44 O
0.23443545 0.32786866 0.25262721 1 45 Zn
0.43009686 0.32523614 0.25201857 2 46 O
0.73586763 0.99277048 0.25244426 1 47 Zn
0.92805369 0.99453363 0.25244138 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.64105242 0.34241082 0.44737108 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.6558 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6345 -92230.5093 -92230.5178 0.0457 -3.5235
Dipole moment in unit cell = -0.0000 -0.0000 -5.5562 D
Electric field for dipole correction = 0.000000 0.000000 0.002678 Ry/Bohr/e
siesta: 2 -92231.9711 -92230.3497 -92230.3581 0.0826 -4.0949
Dipole moment in unit cell = 0.0000 0.0000 0.5095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 3 -92230.6087 -92230.5255 -92230.5341 0.0289 -3.4996
Dipole moment in unit cell = 0.0000 0.0000 0.6620 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: 4 -92230.6055 -92230.5249 -92230.5334 0.0294 -3.4998
Dipole moment in unit cell = 0.0000 0.0000 0.1249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000060 Ry/Bohr/e
siesta: 5 -92230.6173 -92230.5395 -92230.5481 0.0239 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.9385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 6 -92230.5970 -92230.5572 -92230.5658 0.0108 -3.5302
Dipole moment in unit cell = 0.0000 0.0000 1.0012 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 7 -92230.5955 -92230.5597 -92230.5682 0.0096 -3.5285
Dipole moment in unit cell = 0.0000 0.0000 0.9123 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 8 -92230.5917 -92230.5738 -92230.5823 0.0053 -3.5054
Dipole moment in unit cell = 0.0000 0.0000 0.9057 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e
siesta: 9 -92230.5910 -92230.5759 -92230.5844 0.0034 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.9425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 10 -92230.5900 -92230.5817 -92230.5901 0.0012 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.9217 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 11 -92230.5899 -92230.5843 -92230.5928 0.0007 -3.5095
Dipole moment in unit cell = 0.0000 0.0000 0.9275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 12 -92230.5899 -92230.5850 -92230.5935 0.0006 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.9255 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: 13 -92230.5899 -92230.5872 -92230.5957 0.0003 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.9250 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5873
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.938624 -5.202085 -2.412139
----------------------------------------
Max 1.388006
Res 0.357521 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.459967 constrained
Stress-tensor-Voigt (kbar): -22.20 -31.28 -13.05 0.04 -0.36 0.72
(Free)E + p*V (eV/cell) -92188.5183
Target enthalpy (eV/cell) -92230.5958
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.223 0.469 0.212 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.226
2 11.220 0.463 0.217 1.979 1.980 1.975 1.976 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.219
3 11.245 0.490 0.208 1.977 1.983 1.971 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.232 0.177 0.231
4 11.251 0.476 0.236 1.978 1.973 1.968 1.983 1.968 0.008
0.007 0.003 0.003 0.009 0.241 0.188 0.209
5 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.179 0.226
6 11.217 0.463 0.216 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.179 0.219
13 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.246 0.244 0.220
15 11.235 0.401 0.214 1.984 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.225
17 11.217 0.377 0.222 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.220
19 11.205 0.389 0.221 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.218 0.237 0.224
21 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.246 0.244 0.220
23 11.203 0.389 0.218 1.983 1.974 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.220 0.238 0.223
25 11.204 0.370 0.230 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.239 0.226 0.227
26 11.217 0.401 0.209 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.229
27 11.207 0.392 0.213 1.982 1.974 1.977 1.980 1.976 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.227
28 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.228
29 11.203 0.368 0.232 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.225 0.226
30 11.213 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.228
37 11.203 0.398 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.229
41 11.203 0.398 0.206 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.205 0.394 0.209 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.226 0.231 0.229
45 11.204 0.408 0.200 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.215 0.407 0.203 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.230
49 11.171 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.236 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.329 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.171 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.179 0.333 0.242 1.980 1.975 1.977 1.981 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.226
54 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.902 -0.053 1.705 1.831 1.658 -0.085 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.890 -0.048 1.710 1.839 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.776 1.853 -0.036 1.750 1.792 1.681 -0.095 -0.109 -0.088
0.006 0.004 0.008 0.005 0.006
10 6.771 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.780 1.899 -0.052 1.703 1.843 1.656 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.777 1.888 -0.047 1.707 1.845 1.649 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.810 1.874 -0.050 1.711 1.741 1.807 -0.091 -0.102 -0.114
0.008 0.007 0.006 0.008 0.006
16 6.808 1.872 -0.050 1.725 1.747 1.787 -0.095 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.871 -0.049 1.731 1.739 1.788 -0.094 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.805 1.872 -0.049 1.735 1.749 1.771 -0.096 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.814 1.874 -0.051 1.711 1.744 1.809 -0.090 -0.103 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.805 1.872 -0.049 1.735 1.749 1.771 -0.097 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.763 1.742 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.783 1.862 -0.040 1.755 1.717 1.760 -0.100 -0.100 -0.102
0.007 0.006 0.006 0.007 0.005
33 6.795 1.863 -0.043 1.762 1.733 1.755 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.807 1.864 -0.045 1.772 1.723 1.771 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.741 1.758 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.769 1.722 1.768 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.755 1.758 1.771 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.756 1.747 1.766 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.754 1.759 1.768 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.860 -0.043 1.759 1.745 1.769 -0.102 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.739 1.769 1.766 -0.098 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.758 1.749 1.766 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.753 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.046 1.771 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.770 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.547 1.687 0.009 0.114 0.382 0.129 0.012 0.025 0.020
0.006 0.045 0.050 0.055 0.012
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 905 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
1.00554082 0.66247036 0.37735958 1 1 Zn
0.50769305 0.66186293 0.37797084 1 2 Zn
1.01841358 0.32894413 0.37728935 1 3 Zn
0.47256450 0.32932783 0.36958829 1 4 Zn
1.00538495 0.99511571 0.37735141 1 5 Zn
0.50947097 0.99542805 0.37836871 1 6 Zn
0.68738675 0.65836494 0.39190642 2 7 O
0.18472614 0.66240248 0.38946509 2 8 O
0.66820757 0.32934053 0.38848632 2 9 O
0.20191790 0.33021286 0.38516378 2 10 O
0.68920351 0.99851088 0.39172573 2 11 O
0.18496582 0.99698060 0.38892427 2 12 O
0.23485620 0.15580348 0.35237747 1 13 Zn
0.43231154 0.15025063 0.34661570 2 14 O
0.73532155 0.82843793 0.35762354 1 15 Zn
0.92961103 0.82899031 0.35187620 2 16 O
0.23552233 0.82884333 0.35615012 1 17 Zn
0.43120337 0.82868820 0.35392042 2 18 O
0.73599242 0.50500853 0.35314262 1 19 Zn
0.92970781 0.49198775 0.35359819 2 20 O
0.23492258 0.50534809 0.35221396 1 21 Zn
0.43178004 0.50511696 0.34638587 2 22 O
0.73575312 0.15489642 0.35410941 1 23 Zn
0.92912843 0.16679770 0.35385785 2 24 O
0.49269857 0.15326646 0.28067683 1 25 Zn
0.98919303 0.82808581 0.28502426 1 26 Zn
0.48558767 0.82695096 0.28704276 1 27 Zn
0.98375997 0.49466475 0.28655986 1 28 Zn
0.49291465 0.49566536 0.28063789 1 29 Zn
0.98318204 0.16136438 0.28679559 1 30 Zn
0.17634239 0.16038170 0.28730114 2 31 O
0.68166550 0.82805960 0.29021762 2 32 O
0.18278333 0.82759883 0.28953876 2 33 O
0.68449212 0.49459430 0.28868240 2 34 O
0.17679416 0.49557388 0.28723483 2 35 O
0.68417664 0.16111067 0.28882793 2 36 O
0.23351964 0.99394276 0.25256196 1 37 Zn
0.42822357 0.98703345 0.25137994 2 38 O
0.73469500 0.66344033 0.25247004 1 39 Zn
0.92803648 0.66184875 0.25235562 2 40 O
0.23512355 0.66220728 0.25241527 1 41 Zn
0.42917014 0.66452767 0.25176872 2 42 O
0.73628740 0.32782152 0.25218352 1 43 Zn
0.92860942 0.32795219 0.25228376 2 44 O
0.23446857 0.32787202 0.25261817 1 45 Zn
0.43005536 0.32522815 0.25202424 2 46 O
0.73583279 0.99279287 0.25242746 1 47 Zn
0.92804478 0.99453418 0.25244484 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.64057148 0.34235776 0.44735602 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8935 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5902 -92230.5890 -92230.5975 0.0197 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 1.1851 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e
siesta: 2 -92230.5919 -92230.5889 -92230.5974 0.0044 -3.5148
Dipole moment in unit cell = 0.0000 0.0000 1.0445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e
siesta: 3 -92230.5903 -92230.5892 -92230.5976 0.0085 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.9058 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e
siesta: 4 -92230.5902 -92230.5899 -92230.5984 0.0013 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.9254 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: 5 -92230.5901 -92230.5898 -92230.5983 0.0016 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.9238 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 6 -92230.5900 -92230.5898 -92230.5983 0.0004 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.9241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5899
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.873118 -5.179409 -2.369081
----------------------------------------
Max 1.387949
Res 0.356740 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.435624 constrained
Stress-tensor-Voigt (kbar): -22.22 -31.28 -13.02 0.03 -0.37 0.72
(Free)E + p*V (eV/cell) -92188.5214
Target enthalpy (eV/cell) -92230.5983
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.224 0.469 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.226
2 11.220 0.463 0.217 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.219
3 11.244 0.489 0.208 1.977 1.982 1.971 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.232 0.177 0.231
4 11.251 0.476 0.236 1.978 1.973 1.967 1.983 1.968 0.008
0.007 0.003 0.003 0.009 0.241 0.188 0.209
5 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.179 0.226
6 11.217 0.463 0.216 1.979 1.980 1.975 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.179 0.219
13 11.222 0.364 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.246 0.244 0.220
15 11.235 0.401 0.214 1.984 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.225
17 11.216 0.376 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.220
19 11.205 0.389 0.221 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.219 0.237 0.225
21 11.222 0.364 0.235 1.984 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.246 0.244 0.220
23 11.203 0.389 0.218 1.983 1.974 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.220 0.238 0.223
25 11.204 0.371 0.230 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.239 0.226 0.227
26 11.217 0.401 0.209 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.229
27 11.208 0.392 0.213 1.982 1.974 1.977 1.980 1.976 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.227
28 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.228
29 11.203 0.368 0.232 1.979 1.976 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.241 0.225 0.226
30 11.213 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.228
37 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.229
41 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.205 0.393 0.209 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.226 0.231 0.229
45 11.204 0.407 0.200 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.215 0.407 0.203 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.230
49 11.172 0.326 0.245 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.005 0.004 0.006 0.236 0.229 0.224
50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.171 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.179 0.333 0.242 1.980 1.975 1.977 1.981 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.229 0.226
54 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.902 -0.053 1.705 1.831 1.657 -0.085 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.776 1.853 -0.036 1.750 1.792 1.682 -0.095 -0.109 -0.089
0.006 0.004 0.008 0.005 0.006
10 6.771 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.780 1.899 -0.052 1.703 1.843 1.656 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.777 1.888 -0.047 1.706 1.845 1.649 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.810 1.874 -0.050 1.710 1.741 1.806 -0.091 -0.102 -0.114
0.008 0.007 0.006 0.008 0.006
16 6.808 1.872 -0.050 1.725 1.748 1.787 -0.095 -0.103 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.809 1.871 -0.049 1.731 1.740 1.788 -0.094 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.805 1.872 -0.049 1.735 1.749 1.771 -0.096 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.814 1.874 -0.051 1.711 1.744 1.809 -0.090 -0.103 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.805 1.872 -0.049 1.735 1.749 1.771 -0.097 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.763 1.742 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.783 1.862 -0.040 1.755 1.717 1.759 -0.100 -0.100 -0.102
0.007 0.006 0.006 0.007 0.005
33 6.796 1.863 -0.042 1.763 1.733 1.755 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.807 1.864 -0.045 1.772 1.723 1.771 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.763 1.741 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.769 1.722 1.768 -0.105 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.755 1.758 1.770 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.756 1.748 1.766 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.754 1.759 1.768 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.860 -0.043 1.759 1.745 1.769 -0.102 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.739 1.769 1.766 -0.098 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.758 1.749 1.766 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.046 1.771 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.755 1.780 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.770 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.778 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.783 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.546 1.687 0.009 0.114 0.382 0.129 0.012 0.025 0.021
0.006 0.045 0.050 0.055 0.012
mulliken: Qtot = 867.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0302
* Maximum dynamic memory allocated = 907 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
1.00473392 0.66234968 0.37730790 1 1 Zn
0.50554126 0.66122426 0.37770861 1 2 Zn
1.01980103 0.32855135 0.37667152 1 3 Zn
0.47363697 0.32642268 0.37164233 1 4 Zn
1.00481356 0.99477115 0.37705243 1 5 Zn
0.50813040 0.99519754 0.37839024 1 6 Zn
0.68636236 0.65845702 0.39168621 2 7 O
0.18509837 0.66245240 0.38959736 2 8 O
0.66639011 0.32936843 0.38812125 2 9 O
0.20320124 0.33012401 0.38460900 2 10 O
0.68849403 0.99775234 0.39138635 2 11 O
0.18499922 0.99685254 0.38874235 2 12 O
0.23579800 0.15448449 0.35238433 1 13 Zn
0.43215373 0.15221862 0.34692611 2 14 O
0.73476632 0.82849265 0.35773115 1 15 Zn
0.92909148 0.82832444 0.35189277 2 16 O
0.23504427 0.82902894 0.35607623 1 17 Zn
0.43189410 0.82854953 0.35310219 2 18 O
0.73526172 0.50500333 0.35221482 1 19 Zn
0.92891257 0.49316346 0.35335446 2 20 O
0.23538931 0.50479751 0.35237670 1 21 Zn
0.43126101 0.50493343 0.34640308 2 22 O
0.73506072 0.15426387 0.35363075 1 23 Zn
0.92865401 0.16512334 0.35379307 2 24 O
0.49300225 0.15424290 0.28129025 1 25 Zn
0.98646610 0.82806711 0.28600317 1 26 Zn
0.48353061 0.82721896 0.28688587 1 27 Zn
0.98481124 0.49467943 0.28652788 1 28 Zn
0.49295689 0.49490661 0.28099297 1 29 Zn
0.98461032 0.16150646 0.28638306 1 30 Zn
0.17543771 0.16102394 0.28736907 2 31 O
0.67993165 0.82787605 0.29055233 2 32 O
0.18225180 0.82786661 0.28927789 2 33 O
0.68441034 0.49515712 0.28838857 2 34 O
0.17583922 0.49518574 0.28730794 2 35 O
0.68471423 0.16089853 0.28879844 2 36 O
0.23422806 0.99423414 0.25257025 1 37 Zn
0.42936645 0.98856676 0.25141634 2 38 O
0.73498633 0.66399282 0.25278124 1 39 Zn
0.93023036 0.66145459 0.25249335 2 40 O
0.23463509 0.66160207 0.25241830 1 41 Zn
0.43026117 0.66328104 0.25182300 2 42 O
0.73599752 0.32751456 0.25225824 1 43 Zn
0.92939846 0.32783121 0.25266673 2 44 O
0.23416164 0.32800702 0.25261554 1 45 Zn
0.43067507 0.32552624 0.25188662 2 46 O
0.73507943 0.99228120 0.25271762 1 47 Zn
0.93001787 0.99509576 0.25251330 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.64869276 0.34348901 0.44707196 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.3842 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000667 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6744 -92230.7397 -92230.7482 0.0472 -3.5033
Dipole moment in unit cell = -0.0000 -0.0000 -2.7542 D
Electric field for dipole correction = 0.000000 0.000000 0.001327 Ry/Bohr/e
siesta: 2 -92231.1733 -92230.5492 -92230.5577 0.0573 -3.7431
Dipole moment in unit cell = 0.0000 0.0000 0.6199 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 3 -92230.6578 -92230.7233 -92230.7319 0.0278 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.6659 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 4 -92230.6565 -92230.7232 -92230.7317 0.0278 -3.4987
Dipole moment in unit cell = 0.0000 0.0000 0.6743 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 5 -92230.6546 -92230.6619 -92230.6705 0.0169 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 1.0435 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e
siesta: 6 -92230.6523 -92230.6572 -92230.6657 0.0139 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 1.0628 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000512 Ry/Bohr/e
siesta: 7 -92230.6471 -92230.6466 -92230.6551 0.0089 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.8956 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 8 -92230.6460 -92230.6391 -92230.6475 0.0060 -3.5044
Dipole moment in unit cell = 0.0000 0.0000 0.9837 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e
siesta: 9 -92230.6443 -92230.6383 -92230.6468 0.0028 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.9548 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 10 -92230.6442 -92230.6376 -92230.6460 0.0023 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.9401 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 11 -92230.6441 -92230.6399 -92230.6484 0.0011 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.9402 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 12 -92230.6441 -92230.6401 -92230.6486 0.0010 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.9355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 13 -92230.6441 -92230.6419 -92230.6504 0.0004 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.9347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6422
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.405856 -4.884006 -1.660302
----------------------------------------
Max 1.388170
Res 0.360484 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.650540 constrained
Stress-tensor-Voigt (kbar): -21.78 -31.50 -13.82 -0.26 -0.65 0.76
(Free)E + p*V (eV/cell) -92188.2080
Target enthalpy (eV/cell) -92230.6507
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.226
2 11.219 0.463 0.216 1.979 1.979 1.975 1.976 1.972 0.006
0.004 0.002 0.003 0.008 0.237 0.179 0.220
3 11.254 0.500 0.206 1.977 1.983 1.971 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.232 0.177 0.232
4 11.251 0.483 0.228 1.979 1.973 1.968 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.242 0.187 0.209
5 11.221 0.468 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.232 0.178 0.226
6 11.219 0.468 0.214 1.979 1.980 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.217 0.357 0.238 1.983 1.973 1.978 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.220
15 11.232 0.396 0.216 1.983 1.974 1.978 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.238 0.243 0.223
17 11.223 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.220
19 11.205 0.390 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.237 0.224
21 11.218 0.359 0.237 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.244 0.221
23 11.202 0.388 0.219 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.007 0.006 0.005 0.219 0.238 0.224
25 11.202 0.370 0.230 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.239 0.225 0.227
26 11.215 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.201 0.384 0.216 1.982 1.973 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.227
28 11.207 0.385 0.216 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.363 0.233 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.226 0.225
30 11.207 0.384 0.217 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.218 0.414 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
41 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.204 0.395 0.209 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.229
45 11.204 0.407 0.201 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.221 0.417 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.229
49 11.170 0.325 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.224
50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.173 0.339 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.177 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.225
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.251 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.902 -0.053 1.704 1.829 1.658 -0.085 -0.135 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.774 1.891 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.785 1.856 -0.039 1.757 1.804 1.677 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.005 0.006
10 6.774 1.893 -0.051 1.702 1.870 1.626 -0.084 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.780 1.898 -0.052 1.703 1.845 1.656 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.778 1.888 -0.048 1.706 1.846 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.817 1.874 -0.052 1.719 1.740 1.810 -0.092 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.814 1.872 -0.051 1.731 1.747 1.791 -0.097 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.733 1.736 1.794 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.803 1.871 -0.049 1.734 1.751 1.768 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.811 1.873 -0.050 1.718 1.738 1.806 -0.093 -0.102 -0.114
0.008 0.007 0.006 0.008 0.006
24 6.802 1.871 -0.049 1.730 1.753 1.768 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.766 1.744 1.757 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
32 6.783 1.862 -0.040 1.754 1.717 1.762 -0.100 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.792 1.862 -0.042 1.759 1.731 1.757 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.813 1.864 -0.046 1.774 1.725 1.776 -0.107 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.744 1.758 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
36 6.807 1.865 -0.045 1.770 1.724 1.771 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.756 1.758 1.772 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.809 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.818 1.859 -0.044 1.753 1.758 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.813 1.860 -0.043 1.758 1.746 1.770 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.741 1.766 1.766 -0.098 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.754 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.046 1.772 1.749 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.539 1.680 0.009 0.116 0.386 0.126 0.012 0.023 0.020
0.006 0.045 0.050 0.054 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 908 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
1.00486827 0.66236977 0.37731651 1 1 Zn
0.50589955 0.66133060 0.37775227 1 2 Zn
1.01957001 0.32861675 0.37677439 1 3 Zn
0.47345840 0.32690640 0.37130032 1 4 Zn
1.00490870 0.99482852 0.37710221 1 5 Zn
0.50835361 0.99523592 0.37838666 1 6 Zn
0.68653293 0.65844169 0.39172288 2 7 O
0.18503639 0.66244409 0.38957534 2 8 O
0.66669273 0.32936378 0.38818203 2 9 O
0.20298755 0.33013880 0.38470137 2 10 O
0.68861216 0.99787864 0.39144286 2 11 O
0.18499366 0.99687386 0.38877264 2 12 O
0.23564119 0.15470411 0.35238318 1 13 Zn
0.43218001 0.15189094 0.34687443 2 14 O
0.73485877 0.82848354 0.35771323 1 15 Zn
0.92917799 0.82843531 0.35189001 2 16 O
0.23512387 0.82899804 0.35608853 1 17 Zn
0.43177909 0.82857262 0.35323843 2 18 O
0.73538339 0.50500420 0.35236931 1 19 Zn
0.92904498 0.49296769 0.35339504 2 20 O
0.23531160 0.50488919 0.35234960 1 21 Zn
0.43134743 0.50496399 0.34640021 2 22 O
0.73517601 0.15436919 0.35371045 1 23 Zn
0.92873301 0.16540213 0.35380386 2 24 O
0.49295168 0.15408032 0.28118811 1 25 Zn
0.98692015 0.82807023 0.28584018 1 26 Zn
0.48387313 0.82717434 0.28691200 1 27 Zn
0.98463619 0.49467699 0.28653320 1 28 Zn
0.49294985 0.49503295 0.28093385 1 29 Zn
0.98437250 0.16148281 0.28645175 1 30 Zn
0.17558834 0.16091700 0.28735776 2 31 O
0.68022034 0.82790661 0.29049660 2 32 O
0.18234030 0.82782202 0.28932132 2 33 O
0.68442396 0.49506341 0.28843749 2 34 O
0.17599822 0.49525037 0.28729577 2 35 O
0.68462472 0.16093386 0.28880335 2 36 O
0.23411010 0.99418562 0.25256887 1 37 Zn
0.42917615 0.98831146 0.25141028 2 38 O
0.73493782 0.66390083 0.25272943 1 39 Zn
0.92986507 0.66152022 0.25247042 2 40 O
0.23471642 0.66170284 0.25241780 1 41 Zn
0.43007951 0.66348861 0.25181396 2 42 O
0.73604578 0.32756567 0.25224580 1 43 Zn
0.92926708 0.32785135 0.25260296 2 44 O
0.23421275 0.32798454 0.25261598 1 45 Zn
0.43057189 0.32547660 0.25190953 2 46 O
0.73520486 0.99236640 0.25266931 1 47 Zn
0.92968934 0.99500225 0.25250190 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.64734052 0.34330065 0.44711926 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8870 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6479 -92230.6223 -92230.6308 0.0194 -3.5125
Dipole moment in unit cell = 0.0000 0.0000 1.2766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e
siesta: 2 -92230.6514 -92230.6445 -92230.6530 0.0105 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.9967 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: 3 -92230.6470 -92230.6296 -92230.6380 0.0135 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.9373 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 4 -92230.6470 -92230.6362 -92230.6447 0.0083 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.9404 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 5 -92230.6471 -92230.6403 -92230.6488 0.0050 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.9383 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 6 -92230.6470 -92230.6453 -92230.6538 0.0011 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.9439 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: 7 -92230.6469 -92230.6453 -92230.6538 0.0010 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.9324 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 8 -92230.6470 -92230.6466 -92230.6551 0.0004 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.9297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6467
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.256728 -4.932135 -1.924167
----------------------------------------
Max 1.388362
Res 0.357154 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.501121 constrained
Stress-tensor-Voigt (kbar): -21.83 -31.44 -13.66 -0.21 -0.59 0.77
(Free)E + p*V (eV/cell) -92188.3199
Target enthalpy (eV/cell) -92230.6552
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.223 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.226
2 11.219 0.463 0.216 1.979 1.979 1.975 1.976 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.253 0.498 0.206 1.977 1.983 1.971 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.232 0.177 0.232
4 11.251 0.482 0.229 1.979 1.973 1.968 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.242 0.187 0.209
5 11.221 0.468 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.232 0.178 0.226
6 11.219 0.467 0.214 1.979 1.980 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.218 0.358 0.237 1.983 1.973 1.978 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.220
15 11.232 0.397 0.216 1.983 1.974 1.978 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.222 0.381 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.220
19 11.205 0.390 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.006 0.008 0.006 0.005 0.218 0.237 0.224
21 11.219 0.360 0.236 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.245 0.244 0.221
23 11.202 0.388 0.219 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.007 0.006 0.005 0.219 0.238 0.223
25 11.202 0.370 0.230 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.239 0.226 0.227
26 11.216 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.202 0.385 0.216 1.982 1.973 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.227 0.227
28 11.208 0.387 0.215 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.198 0.364 0.232 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.226 0.225
30 11.208 0.386 0.215 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.204 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.217 0.413 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.205 0.394 0.209 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.229
45 11.204 0.407 0.200 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.220 0.416 0.199 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.229
49 11.170 0.325 0.245 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.224
50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.178 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.225
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.902 -0.053 1.704 1.830 1.658 -0.085 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.774 1.891 -0.048 1.707 1.839 1.649 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.856 -0.038 1.756 1.802 1.678 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.005 0.006
10 6.773 1.893 -0.051 1.702 1.869 1.627 -0.084 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.780 1.898 -0.052 1.703 1.845 1.656 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.778 1.888 -0.048 1.706 1.846 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.816 1.874 -0.052 1.717 1.740 1.809 -0.092 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.814 1.872 -0.051 1.730 1.747 1.790 -0.096 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.732 1.737 1.793 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.803 1.871 -0.049 1.734 1.750 1.769 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.811 1.873 -0.050 1.717 1.739 1.806 -0.093 -0.102 -0.114
0.008 0.007 0.006 0.008 0.006
24 6.802 1.871 -0.049 1.731 1.752 1.768 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.806 1.862 -0.044 1.765 1.744 1.757 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
32 6.783 1.862 -0.040 1.755 1.717 1.761 -0.100 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.793 1.862 -0.042 1.759 1.731 1.757 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.812 1.864 -0.046 1.773 1.724 1.775 -0.107 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.743 1.758 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
36 6.806 1.865 -0.045 1.770 1.723 1.771 -0.105 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.756 1.758 1.772 -0.100 -0.104 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.818 1.859 -0.044 1.753 1.758 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.813 1.860 -0.043 1.758 1.746 1.770 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.741 1.767 1.766 -0.098 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.046 1.771 1.749 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.755 1.781 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.770 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.768 1.778 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.540 1.681 0.009 0.116 0.385 0.126 0.012 0.024 0.020
0.006 0.045 0.050 0.054 0.013
mulliken: Qtot = 867.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0252
* Maximum dynamic memory allocated = 910 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
1.00563058 0.66174711 0.37727283 1 1 Zn
0.50486152 0.66133939 0.37744378 1 2 Zn
1.02100025 0.32839330 0.37621295 1 3 Zn
0.47398149 0.32839945 0.37264980 1 4 Zn
1.00527753 0.99478132 0.37695063 1 5 Zn
0.50614162 0.99397381 0.37834406 1 6 Zn
0.68503919 0.65788737 0.39132751 2 7 O
0.18504910 0.66220941 0.38944088 2 8 O
0.66528240 0.32939393 0.38779822 2 9 O
0.20370966 0.32943609 0.38420673 2 10 O
0.68721317 0.99757101 0.39117320 2 11 O
0.18489275 0.99625585 0.38857232 2 12 O
0.23607348 0.15353307 0.35238768 1 13 Zn
0.43177820 0.15197209 0.34709874 2 14 O
0.73502470 0.82791380 0.35779654 1 15 Zn
0.92754488 0.82802406 0.35186157 2 16 O
0.23541358 0.82867204 0.35601805 1 17 Zn
0.43156590 0.82922822 0.35256790 2 18 O
0.73533549 0.50459484 0.35223633 1 19 Zn
0.92814560 0.49242151 0.35318473 2 20 O
0.23573751 0.50466801 0.35252402 1 21 Zn
0.43112208 0.50288867 0.34668191 2 22 O
0.73555998 0.15370471 0.35307297 1 23 Zn
0.92801647 0.16503633 0.35354528 2 24 O
0.49340664 0.15532464 0.28199254 1 25 Zn
0.98429660 0.82814031 0.28670940 1 26 Zn
0.48458800 0.82711057 0.28664582 1 27 Zn
0.98433148 0.49468991 0.28605549 1 28 Zn
0.49280859 0.49473033 0.28147534 1 29 Zn
0.98431999 0.16169590 0.28601471 1 30 Zn
0.17714137 0.16143443 0.28726762 2 31 O
0.67887150 0.82801090 0.29056631 2 32 O
0.18190824 0.82808981 0.28898455 2 33 O
0.68471034 0.49473961 0.28789025 2 34 O
0.17721629 0.49506084 0.28720573 2 35 O
0.68515416 0.16141225 0.28865207 2 36 O
0.23500191 0.99430671 0.25249908 1 37 Zn
0.42934733 0.98993543 0.25148394 2 38 O
0.73603273 0.66466965 0.25267430 1 39 Zn
0.93098591 0.66137530 0.25265600 2 40 O
0.23455583 0.66166992 0.25242074 1 41 Zn
0.43051824 0.66243583 0.25177995 2 42 O
0.73596353 0.32763597 0.25209510 1 43 Zn
0.93007641 0.32817766 0.25283327 2 44 O
0.23485387 0.32813712 0.25252554 1 45 Zn
0.43065459 0.32538282 0.25186552 2 46 O
0.73527838 0.99173218 0.25275260 1 47 Zn
0.93086514 0.99503619 0.25261108 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.65378152 0.34464764 0.44690777 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2657 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7228 -92230.8370 -92230.8455 0.0396 -3.4869
Dipole moment in unit cell = -0.0000 -0.0000 -0.8278 D
Electric field for dipole correction = 0.000000 0.000000 0.000399 Ry/Bohr/e
siesta: 2 -92230.8954 -92230.6565 -92230.6650 0.0571 -3.5785
Dipole moment in unit cell = 0.0000 0.0000 0.7531 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 3 -92230.7088 -92230.8026 -92230.8112 0.0242 -3.4958
Dipole moment in unit cell = 0.0000 0.0000 0.7753 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: 4 -92230.7076 -92230.7973 -92230.8059 0.0230 -3.4981
Dipole moment in unit cell = 0.0000 0.0000 0.9621 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 5 -92230.7077 -92230.7475 -92230.7561 0.0123 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 1.0983 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e
siesta: 6 -92230.7047 -92230.7348 -92230.7433 0.0093 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 0.9545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 7 -92230.7040 -92230.7051 -92230.7135 0.0065 -3.4998
Dipole moment in unit cell = 0.0000 0.0000 0.9543 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 8 -92230.7035 -92230.7044 -92230.7129 0.0054 -3.4999
Dipole moment in unit cell = 0.0000 0.0000 1.0107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 9 -92230.7026 -92230.6990 -92230.7075 0.0015 -3.5032
Dipole moment in unit cell = 0.0000 0.0000 0.9941 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000479 Ry/Bohr/e
siesta: 10 -92230.7024 -92230.6999 -92230.7084 0.0008 -3.5017
Dipole moment in unit cell = 0.0000 0.0000 1.0017 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 11 -92230.7024 -92230.7000 -92230.7084 0.0007 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 1.0001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: 12 -92230.7024 -92230.7011 -92230.7096 0.0002 -3.5026
Dipole moment in unit cell = 0.0000 0.0000 0.9999 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7011
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.080317 -4.670428 -0.968914
----------------------------------------
Max 1.386944
Res 0.355908 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.411811 constrained
Stress-tensor-Voigt (kbar): -22.48 -31.49 -14.19 -0.12 -0.42 0.81
(Free)E + p*V (eV/cell) -92187.6018
Target enthalpy (eV/cell) -92230.7096
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.227 0.475 0.210 1.979 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.179 0.226
2 11.221 0.465 0.215 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.258 0.502 0.207 1.977 1.983 1.971 1.980 1.970 0.008
0.003 0.002 0.004 0.008 0.233 0.179 0.232
4 11.246 0.482 0.225 1.979 1.973 1.968 1.982 1.971 0.008
0.007 0.003 0.003 0.009 0.242 0.185 0.209
5 11.224 0.472 0.211 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.217 0.465 0.214 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.212 0.351 0.240 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.221
15 11.230 0.394 0.217 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.223 0.380 0.222 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.205 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.217 0.238 0.225
21 11.215 0.354 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.221
23 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.223
25 11.200 0.368 0.229 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.239 0.226 0.226
26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.200 0.381 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.226 0.227
28 11.206 0.384 0.217 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.364 0.231 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.225 0.225
30 11.208 0.386 0.216 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.229
37 11.202 0.400 0.204 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.219 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
41 11.205 0.403 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
43 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.228
45 11.201 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.224 0.420 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.229
49 11.170 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.230 0.225
54 11.171 0.337 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.900 -0.052 1.705 1.831 1.658 -0.085 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.890 -0.048 1.708 1.841 1.648 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.788 1.857 -0.040 1.760 1.806 1.674 -0.098 -0.114 -0.087
0.006 0.004 0.008 0.005 0.006
10 6.776 1.893 -0.051 1.703 1.874 1.626 -0.084 -0.137 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.779 1.897 -0.051 1.702 1.846 1.657 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.781 1.887 -0.048 1.707 1.848 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.815 1.873 -0.051 1.723 1.737 1.808 -0.094 -0.102 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.816 1.872 -0.051 1.736 1.747 1.788 -0.099 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.816 1.872 -0.050 1.734 1.738 1.797 -0.096 -0.101 -0.113
0.008 0.007 0.005 0.008 0.007
20 6.800 1.871 -0.048 1.733 1.752 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.721 1.739 1.809 -0.093 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.800 1.871 -0.048 1.731 1.754 1.764 -0.095 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.861 -0.043 1.765 1.742 1.758 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.786 1.862 -0.041 1.757 1.721 1.760 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.789 1.861 -0.041 1.756 1.728 1.757 -0.100 -0.101 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.811 1.864 -0.046 1.772 1.726 1.774 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.741 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.865 -0.046 1.772 1.725 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.044 1.757 1.757 1.770 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.752 1.756 1.771 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.756 1.748 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.745 1.764 1.766 -0.099 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.754 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.046 1.772 1.749 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.539 1.680 0.009 0.117 0.389 0.123 0.012 0.023 0.019
0.006 0.046 0.050 0.053 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 911 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
1.00560326 0.66176942 0.37727439 1 1 Zn
0.50489871 0.66133908 0.37745484 1 2 Zn
1.02094900 0.32840130 0.37623307 1 3 Zn
0.47396275 0.32834595 0.37260144 1 4 Zn
1.00526431 0.99478302 0.37695606 1 5 Zn
0.50622088 0.99401903 0.37834558 1 6 Zn
0.68509271 0.65790723 0.39134168 2 7 O
0.18504865 0.66221782 0.38944570 2 8 O
0.66533294 0.32939285 0.38781197 2 9 O
0.20368379 0.32946127 0.38422446 2 10 O
0.68726330 0.99758204 0.39118286 2 11 O
0.18489637 0.99627800 0.38857950 2 12 O
0.23605799 0.15357503 0.35238752 1 13 Zn
0.43179260 0.15196918 0.34709070 2 14 O
0.73501875 0.82793422 0.35779355 1 15 Zn
0.92760340 0.82803879 0.35186259 2 16 O
0.23540320 0.82868372 0.35602058 1 17 Zn
0.43157354 0.82920473 0.35259192 2 18 O
0.73533720 0.50460951 0.35224110 1 19 Zn
0.92817783 0.49244108 0.35319226 2 20 O
0.23572225 0.50467593 0.35251777 1 21 Zn
0.43113016 0.50296303 0.34667181 2 22 O
0.73554622 0.15372852 0.35309581 1 23 Zn
0.92804214 0.16504944 0.35355454 2 24 O
0.49339034 0.15528005 0.28196371 1 25 Zn
0.98439061 0.82813780 0.28667826 1 26 Zn
0.48456239 0.82711286 0.28665536 1 27 Zn
0.98434240 0.49468944 0.28607261 1 28 Zn
0.49281366 0.49474117 0.28145594 1 29 Zn
0.98432188 0.16168827 0.28603037 1 30 Zn
0.17708573 0.16141589 0.28727085 2 31 O
0.67891983 0.82800716 0.29056381 2 32 O
0.18192372 0.82808022 0.28899662 2 33 O
0.68470008 0.49475121 0.28790986 2 34 O
0.17717264 0.49506763 0.28720896 2 35 O
0.68513518 0.16139511 0.28865749 2 36 O
0.23496995 0.99430237 0.25250158 1 37 Zn
0.42934120 0.98987724 0.25148130 2 38 O
0.73599350 0.66464210 0.25267627 1 39 Zn
0.93094574 0.66138049 0.25264935 2 40 O
0.23456158 0.66167110 0.25242064 1 41 Zn
0.43050252 0.66247355 0.25178117 2 42 O
0.73596647 0.32763345 0.25210050 1 43 Zn
0.93004741 0.32816597 0.25282501 2 44 O
0.23483089 0.32813166 0.25252878 1 45 Zn
0.43065163 0.32538618 0.25186710 2 46 O
0.73527574 0.99175491 0.25274961 1 47 Zn
0.93082301 0.99503498 0.25260717 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.65355073 0.34459938 0.44691535 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7025 -92230.6954 -92230.7039 0.0013 -3.5035
Dipole moment in unit cell = 0.0000 0.0000 1.0385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e
siesta: 2 -92230.7024 -92230.7022 -92230.7107 0.0019 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 1.0059 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e
siesta: 3 -92230.7024 -92230.6977 -92230.7062 0.0006 -3.5027
Dipole moment in unit cell = 0.0000 0.0000 0.9981 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e
siesta: 4 -92230.7024 -92230.6994 -92230.7079 0.0003 -3.5021
Dipole moment in unit cell = 0.0000 0.0000 0.9980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6995
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.087152 -4.694917 -0.995211
----------------------------------------
Max 1.387045
Res 0.355533 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.394987 constrained
Stress-tensor-Voigt (kbar): -22.47 -31.48 -14.17 -0.12 -0.43 0.82
(Free)E + p*V (eV/cell) -92187.6203
Target enthalpy (eV/cell) -92230.7080
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.227 0.475 0.210 1.979 1.981 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.179 0.226
2 11.221 0.465 0.215 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.258 0.502 0.207 1.977 1.983 1.971 1.980 1.970 0.008
0.003 0.002 0.004 0.008 0.233 0.178 0.232
4 11.247 0.482 0.226 1.979 1.973 1.968 1.982 1.971 0.008
0.007 0.003 0.003 0.009 0.242 0.185 0.209
5 11.223 0.472 0.211 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.217 0.465 0.214 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.213 0.351 0.240 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.221
15 11.229 0.394 0.217 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.223 0.380 0.222 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.205 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.006 0.008 0.006 0.005 0.217 0.238 0.225
21 11.215 0.354 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.221
23 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.218 0.237 0.223
25 11.200 0.368 0.229 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.239 0.226 0.226
26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.200 0.381 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.226 0.227
28 11.206 0.384 0.217 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.364 0.231 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.240 0.225 0.225
30 11.208 0.386 0.216 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.229
37 11.202 0.400 0.204 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.219 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
41 11.205 0.403 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
43 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.228
45 11.201 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.224 0.420 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.229
49 11.170 0.327 0.244 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.331 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.230 0.225
54 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.900 -0.052 1.705 1.831 1.658 -0.085 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.890 -0.048 1.708 1.841 1.648 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.788 1.857 -0.040 1.760 1.806 1.674 -0.098 -0.114 -0.087
0.006 0.004 0.008 0.005 0.006
10 6.776 1.893 -0.051 1.703 1.874 1.626 -0.084 -0.137 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.779 1.897 -0.051 1.702 1.846 1.657 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.780 1.887 -0.048 1.707 1.848 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.815 1.873 -0.051 1.723 1.737 1.808 -0.094 -0.102 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.816 1.872 -0.051 1.736 1.747 1.788 -0.099 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.816 1.872 -0.050 1.734 1.738 1.797 -0.096 -0.101 -0.113
0.008 0.007 0.005 0.008 0.007
20 6.800 1.871 -0.048 1.733 1.752 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.721 1.739 1.809 -0.093 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.801 1.871 -0.048 1.731 1.754 1.764 -0.095 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.861 -0.043 1.765 1.742 1.758 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.786 1.862 -0.041 1.757 1.721 1.760 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.789 1.862 -0.041 1.756 1.728 1.757 -0.100 -0.101 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.811 1.864 -0.046 1.772 1.726 1.774 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.741 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.865 -0.046 1.772 1.725 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.044 1.757 1.757 1.770 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.752 1.756 1.771 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.756 1.748 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.745 1.764 1.766 -0.099 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.754 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.046 1.772 1.749 1.784 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.782 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.539 1.680 0.009 0.117 0.388 0.123 0.012 0.023 0.019
0.006 0.046 0.050 0.053 0.013
mulliken: Qtot = 867.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0243
* Maximum dynamic memory allocated = 913 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
1.00572865 0.66102480 0.37704552 1 1 Zn
0.50484860 0.66194074 0.37697511 1 2 Zn
1.02248893 0.32825121 0.37590239 1 3 Zn
0.47283450 0.32840826 0.37395213 1 4 Zn
1.00518841 0.99493843 0.37687559 1 5 Zn
0.50497048 0.99389956 0.37837723 1 6 Zn
0.68364682 0.65672772 0.39092010 2 7 O
0.18530439 0.66198695 0.38926023 2 8 O
0.66523122 0.32921496 0.38742090 2 9 O
0.20418271 0.32842307 0.38401683 2 10 O
0.68509636 0.99797388 0.39083869 2 11 O
0.18480371 0.99502059 0.38853277 2 12 O
0.23603257 0.15254650 0.35209578 1 13 Zn
0.43187835 0.15264305 0.34766428 2 14 O
0.73446337 0.82766783 0.35802742 1 15 Zn
0.92622934 0.82764213 0.35220718 2 16 O
0.23572055 0.82813949 0.35568842 1 17 Zn
0.43021689 0.82870411 0.35213257 2 18 O
0.73552600 0.50404788 0.35248294 1 19 Zn
0.92799064 0.49099513 0.35306925 2 20 O
0.23567542 0.50464744 0.35228304 1 21 Zn
0.43113733 0.50175026 0.34706429 2 22 O
0.73561686 0.15244550 0.35258927 1 23 Zn
0.92807027 0.16566870 0.35319522 2 24 O
0.49339477 0.15684603 0.28318221 1 25 Zn
0.98506893 0.82829102 0.28658457 1 26 Zn
0.48550378 0.82717317 0.28612793 1 27 Zn
0.98450766 0.49467478 0.28595181 1 28 Zn
0.49257567 0.49457246 0.28226583 1 29 Zn
0.98457004 0.16175914 0.28606580 1 30 Zn
0.17909100 0.16154411 0.28712301 2 31 O
0.67899173 0.82811893 0.29039430 2 32 O
0.18093226 0.82823972 0.28883390 2 33 O
0.68526620 0.49445603 0.28740126 2 34 O
0.17891643 0.49517324 0.28716303 2 35 O
0.68570213 0.16192114 0.28823371 2 36 O
0.23486852 0.99428510 0.25240902 1 37 Zn
0.42960637 0.99143434 0.25166334 2 38 O
0.73631340 0.66528473 0.25235646 1 39 Zn
0.93097821 0.66213660 0.25272485 2 40 O
0.23492909 0.66218377 0.25242297 1 41 Zn
0.43036645 0.66205198 0.25178075 2 42 O
0.73639283 0.32788839 0.25178121 1 43 Zn
0.93028882 0.32850203 0.25263823 2 44 O
0.23556207 0.32817887 0.25242538 1 45 Zn
0.43088354 0.32527303 0.25193852 2 46 O
0.73597056 0.99141020 0.25261988 1 47 Zn
0.93064912 0.99426965 0.25267875 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.65954512 0.34608603 0.44682930 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2016 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7656 -92230.8280 -92230.8365 0.0318 -3.4907
Dipole moment in unit cell = -0.0000 -0.0000 -0.2554 D
Electric field for dipole correction = 0.000000 0.000000 0.000123 Ry/Bohr/e
siesta: 2 -92230.8661 -92230.7250 -92230.7335 0.0472 -3.5286
Dipole moment in unit cell = 0.0000 0.0000 0.8324 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 3 -92230.7562 -92230.8079 -92230.8165 0.0148 -3.4920
Dipole moment in unit cell = 0.0000 0.0000 0.8410 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 4 -92230.7555 -92230.8013 -92230.8098 0.0125 -3.4947
Dipole moment in unit cell = 0.0000 0.0000 1.0508 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 5 -92230.7555 -92230.7753 -92230.7838 0.0078 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 1.0691 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e
siesta: 6 -92230.7538 -92230.7717 -92230.7802 0.0067 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 1.0272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 7 -92230.7530 -92230.7525 -92230.7610 0.0045 -3.4954
Dipole moment in unit cell = 0.0000 0.0000 0.9958 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: 8 -92230.7523 -92230.7509 -92230.7594 0.0017 -3.4953
Dipole moment in unit cell = 0.0000 0.0000 1.0431 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e
siesta: 9 -92230.7521 -92230.7497 -92230.7582 0.0008 -3.4978
Dipole moment in unit cell = 0.0000 0.0000 1.0441 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e
siesta: 10 -92230.7520 -92230.7504 -92230.7589 0.0004 -3.4973
Dipole moment in unit cell = 0.0000 0.0000 1.0386 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7505
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.931120 -4.362385 -0.450371
----------------------------------------
Max 1.386496
Res 0.351992 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.243058 constrained
Stress-tensor-Voigt (kbar): -23.10 -31.43 -14.28 0.02 -0.44 0.82
(Free)E + p*V (eV/cell) -92187.2360
Target enthalpy (eV/cell) -92230.7590
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.178 0.226
2 11.218 0.460 0.218 1.979 1.980 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.259 0.499 0.210 1.977 1.984 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.233 0.180 0.232
4 11.244 0.486 0.221 1.979 1.973 1.969 1.982 1.971 0.008
0.007 0.003 0.003 0.009 0.240 0.183 0.210
5 11.229 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.213 0.461 0.215 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.211 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.229 0.395 0.216 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.220 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.203 0.387 0.223 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.008 0.006 0.005 0.218 0.238 0.224
21 11.214 0.351 0.241 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.222
23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.217 0.237 0.222
25 11.198 0.368 0.228 1.980 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.226
26 11.212 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.203 0.383 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.227
28 11.210 0.390 0.214 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.201 0.398 0.205 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.218 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.195 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.229 0.222
47 11.221 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.171 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.175 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.898 -0.052 1.706 1.835 1.661 -0.086 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.775 1.890 -0.048 1.708 1.840 1.647 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.856 -0.039 1.760 1.804 1.672 -0.099 -0.112 -0.086
0.006 0.004 0.008 0.005 0.006
10 6.777 1.893 -0.051 1.704 1.874 1.624 -0.085 -0.137 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.895 -0.051 1.704 1.848 1.659 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.779 1.888 -0.048 1.708 1.846 1.649 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.820 1.873 -0.052 1.727 1.736 1.813 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.050 1.732 1.749 1.783 -0.098 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.816 1.872 -0.050 1.735 1.740 1.794 -0.096 -0.102 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.734 1.753 1.761 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.820 1.873 -0.052 1.725 1.738 1.812 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.800 1.871 -0.048 1.733 1.753 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.043 1.764 1.740 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.786 1.863 -0.041 1.758 1.721 1.758 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.792 1.861 -0.041 1.759 1.731 1.756 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.808 1.864 -0.045 1.770 1.727 1.772 -0.105 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.046 1.773 1.726 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.859 -0.043 1.757 1.755 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.859 -0.043 1.754 1.755 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.756 1.748 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.749 1.760 1.766 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.545 1.684 0.009 0.118 0.391 0.123 0.012 0.023 0.018
0.006 0.046 0.051 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 913 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
1.00572793 0.66102906 0.37704683 1 1 Zn
0.50484888 0.66193729 0.37697785 1 2 Zn
1.02248011 0.32825207 0.37590428 1 3 Zn
0.47284096 0.32840790 0.37394440 1 4 Zn
1.00518884 0.99493754 0.37687605 1 5 Zn
0.50497763 0.99390025 0.37837705 1 6 Zn
0.68365509 0.65673447 0.39092251 2 7 O
0.18530293 0.66198827 0.38926129 2 8 O
0.66523181 0.32921597 0.38742314 2 9 O
0.20417985 0.32842901 0.38401802 2 10 O
0.68510876 0.99797164 0.39084066 2 11 O
0.18480424 0.99502779 0.38853303 2 12 O
0.23603271 0.15255238 0.35209745 1 13 Zn
0.43187786 0.15263920 0.34766099 2 14 O
0.73446655 0.82766935 0.35802608 1 15 Zn
0.92623721 0.82764440 0.35220521 2 16 O
0.23571873 0.82814260 0.35569032 1 17 Zn
0.43022466 0.82870698 0.35213520 2 18 O
0.73552492 0.50405110 0.35248155 1 19 Zn
0.92799171 0.49100340 0.35306996 2 20 O
0.23567569 0.50464760 0.35228439 1 21 Zn
0.43113729 0.50175720 0.34706204 2 22 O
0.73561645 0.15245284 0.35259217 1 23 Zn
0.92807010 0.16566515 0.35319727 2 24 O
0.49339474 0.15683706 0.28317524 1 25 Zn
0.98506505 0.82829015 0.28658511 1 26 Zn
0.48549839 0.82717282 0.28613094 1 27 Zn
0.98450671 0.49467487 0.28595250 1 28 Zn
0.49257703 0.49457343 0.28226119 1 29 Zn
0.98456862 0.16175873 0.28606559 1 30 Zn
0.17907952 0.16154338 0.28712386 2 31 O
0.67899132 0.82811829 0.29039527 2 32 O
0.18093793 0.82823881 0.28883483 2 33 O
0.68526296 0.49445772 0.28740417 2 34 O
0.17890645 0.49517264 0.28716330 2 35 O
0.68569889 0.16191813 0.28823613 2 36 O
0.23486910 0.99428520 0.25240955 1 37 Zn
0.42960485 0.99142542 0.25166229 2 38 O
0.73631157 0.66528105 0.25235829 1 39 Zn
0.93097802 0.66213227 0.25272442 2 40 O
0.23492699 0.66218083 0.25242296 1 41 Zn
0.43036723 0.66205440 0.25178075 2 42 O
0.73639039 0.32788693 0.25178304 1 43 Zn
0.93028744 0.32850010 0.25263930 2 44 O
0.23555788 0.32817860 0.25242597 1 45 Zn
0.43088222 0.32527368 0.25193811 2 46 O
0.73596658 0.99141217 0.25262062 1 47 Zn
0.93065011 0.99427403 0.25267834 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.65951082 0.34607752 0.44682979 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7521 -92230.7499 -92230.7584 0.0005 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 1.0539 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7520
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.935151 -4.361648 -0.451520
----------------------------------------
Max 1.385526
Res 0.351979 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.244085 constrained
Stress-tensor-Voigt (kbar): -23.09 -31.42 -14.26 0.02 -0.44 0.82
(Free)E + p*V (eV/cell) -92187.2645
Target enthalpy (eV/cell) -92230.7604
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.178 0.226
2 11.218 0.460 0.218 1.979 1.980 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.259 0.499 0.210 1.977 1.984 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.233 0.180 0.232
4 11.244 0.486 0.221 1.979 1.973 1.969 1.982 1.971 0.008
0.006 0.003 0.003 0.009 0.240 0.183 0.210
5 11.229 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.178 0.226
6 11.213 0.461 0.215 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.178 0.220
13 11.211 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.229 0.395 0.216 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.220 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.203 0.387 0.223 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.218 0.238 0.224
21 11.214 0.351 0.241 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.222
23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.217 0.237 0.222
25 11.198 0.368 0.228 1.980 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.225
26 11.212 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.204 0.383 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.227
28 11.210 0.390 0.214 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.202 0.398 0.205 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
39 11.218 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.194 0.381 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.229 0.222
47 11.221 0.416 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.171 0.329 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.171 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
52 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.174 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.898 -0.052 1.706 1.835 1.661 -0.086 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.775 1.890 -0.048 1.709 1.840 1.648 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.856 -0.039 1.760 1.804 1.672 -0.099 -0.112 -0.086
0.006 0.004 0.008 0.005 0.006
10 6.777 1.893 -0.051 1.705 1.874 1.624 -0.085 -0.137 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.895 -0.051 1.704 1.848 1.659 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.779 1.888 -0.048 1.708 1.846 1.649 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.821 1.873 -0.052 1.727 1.736 1.813 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.050 1.732 1.749 1.783 -0.098 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.816 1.872 -0.050 1.735 1.740 1.794 -0.096 -0.102 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.734 1.753 1.761 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.820 1.873 -0.052 1.725 1.738 1.812 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.871 -0.049 1.733 1.753 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.043 1.764 1.740 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.786 1.863 -0.041 1.758 1.721 1.758 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.791 1.861 -0.041 1.759 1.731 1.756 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.809 1.864 -0.045 1.770 1.727 1.772 -0.105 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.046 1.773 1.726 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.859 -0.043 1.757 1.755 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.816 1.859 -0.043 1.754 1.755 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.756 1.748 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.814 1.858 -0.042 1.749 1.760 1.766 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.544 1.684 0.009 0.118 0.391 0.123 0.012 0.023 0.018
0.006 0.046 0.051 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0242
* Maximum dynamic memory allocated = 914 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
1.00481186 0.66110743 0.37674190 1 1 Zn
0.50415456 0.66217480 0.37661441 1 2 Zn
1.02371618 0.32807791 0.37608019 1 3 Zn
0.47079916 0.32660953 0.37410143 1 4 Zn
1.00454207 0.99485393 0.37685468 1 5 Zn
0.50483615 0.99386868 0.37840390 1 6 Zn
0.68410160 0.65601130 0.39100329 2 7 O
0.18524364 0.66153362 0.38900546 2 8 O
0.66682553 0.32851343 0.38762355 2 9 O
0.20577302 0.32781902 0.38425736 2 10 O
0.68416958 0.99849181 0.39066790 2 11 O
0.18478536 0.99418089 0.38853328 2 12 O
0.23548629 0.15155518 0.35207427 1 13 Zn
0.43195985 0.15406851 0.34886763 2 14 O
0.73354265 0.82821370 0.35848322 1 15 Zn
0.92667760 0.82753013 0.35270115 2 16 O
0.23452504 0.82773340 0.35546750 1 17 Zn
0.42909502 0.82806706 0.35201943 2 18 O
0.73547018 0.50257668 0.35194248 1 19 Zn
0.92919869 0.48962370 0.35303342 2 20 O
0.23548332 0.50445014 0.35202838 1 21 Zn
0.43136841 0.50235374 0.34773536 2 22 O
0.73502152 0.15185199 0.35266610 1 23 Zn
0.92935167 0.16655866 0.35289776 2 24 O
0.49297503 0.15915961 0.28313264 1 25 Zn
0.98753658 0.82817122 0.28602429 1 26 Zn
0.48459761 0.82799516 0.28601713 1 27 Zn
0.98583164 0.49505616 0.28630277 1 28 Zn
0.49265534 0.49444982 0.28327491 1 29 Zn
0.98578561 0.16154571 0.28629536 1 30 Zn
0.17922334 0.16107092 0.28692882 2 31 O
0.68110199 0.82812663 0.29016669 2 32 O
0.18015702 0.82828161 0.28893413 2 33 O
0.68579080 0.49529313 0.28752766 2 34 O
0.17924259 0.49560358 0.28705592 2 35 O
0.68604807 0.16162473 0.28762094 2 36 O
0.23473883 0.99408546 0.25224086 1 37 Zn
0.43022742 0.99310934 0.25201314 2 38 O
0.73514150 0.66534356 0.25213823 1 39 Zn
0.93015095 0.66267365 0.25259560 2 40 O
0.23534514 0.66262233 0.25229298 1 41 Zn
0.43002852 0.66213387 0.25192136 2 42 O
0.73675260 0.32811169 0.25175789 1 43 Zn
0.93056604 0.32805322 0.25215312 2 44 O
0.23541506 0.32827695 0.25222104 1 45 Zn
0.43186996 0.32582165 0.25221316 2 46 O
0.73551027 0.99180878 0.25228062 1 47 Zn
0.92974922 0.99433753 0.25265242 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66460328 0.34763291 0.44637449 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.6783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7822 -92230.7937 -92230.8021 0.0300 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 3.4852 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001680 Ry/Bohr/e
siesta: 2 -92231.0290 -92230.6839 -92230.6923 0.1014 -3.6241
Dipole moment in unit cell = 0.0000 0.0000 1.3271 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e
siesta: 3 -92230.7649 -92230.7835 -92230.7941 0.0199 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 1.3168 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e
siesta: 4 -92230.7645 -92230.7834 -92230.7917 0.0198 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.9323 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 5 -92230.7634 -92230.7617 -92230.7701 0.0091 -3.4802
Dipole moment in unit cell = 0.0000 0.0000 0.9851 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 6 -92230.7626 -92230.7608 -92230.7693 0.0087 -3.4828
Dipole moment in unit cell = 0.0000 0.0000 0.9563 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 7 -92230.7586 -92230.7516 -92230.7600 0.0041 -3.5045
Dipole moment in unit cell = 0.0000 0.0000 1.0497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 8 -92230.7584 -92230.7509 -92230.7593 0.0047 -3.5067
Dipole moment in unit cell = 0.0000 0.0000 0.9555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 9 -92230.7570 -92230.7516 -92230.7600 0.0013 -3.5016
Dipole moment in unit cell = 0.0000 0.0000 0.9565 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 10 -92230.7570 -92230.7516 -92230.7600 0.0013 -3.5015
Dipole moment in unit cell = 0.0000 0.0000 0.9698 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 11 -92230.7569 -92230.7538 -92230.7622 0.0006 -3.5010
Dipole moment in unit cell = 0.0000 0.0000 0.9598 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: 12 -92230.7569 -92230.7546 -92230.7631 0.0004 -3.5005
Dipole moment in unit cell = 0.0000 0.0000 0.9709 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7554
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.269299 -4.020407 -0.007988
----------------------------------------
Max 1.388397
Res 0.357231 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.578511 constrained
Stress-tensor-Voigt (kbar): -22.37 -32.14 -14.66 -0.09 -0.70 0.82
(Free)E + p*V (eV/cell) -92187.0109
Target enthalpy (eV/cell) -92230.7638
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.478 0.209 1.978 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.214 0.455 0.219 1.979 1.979 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.221
3 11.258 0.496 0.212 1.977 1.983 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.234 0.180 0.232
4 11.235 0.481 0.221 1.979 1.973 1.969 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.238 0.181 0.211
5 11.230 0.478 0.208 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.457 0.216 1.979 1.980 1.974 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.242 0.223
17 11.217 0.370 0.227 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.389 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
23 11.203 0.394 0.217 1.983 1.974 1.975 1.981 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.237 0.221
25 11.200 0.371 0.227 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.239 0.224 0.226
26 11.213 0.393 0.213 1.981 1.974 1.978 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.230
27 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.226 0.228
29 11.200 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.212 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.227
41 11.204 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.227
45 11.200 0.401 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.213 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.170 0.333 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.306 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.900 -0.052 1.702 1.832 1.661 -0.085 -0.134 -0.078
0.007 0.006 0.007 0.006 0.005
8 6.775 1.890 -0.048 1.707 1.839 1.651 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.790 1.856 -0.039 1.758 1.811 1.675 -0.098 -0.116 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.775 1.895 -0.052 1.705 1.870 1.624 -0.086 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.787 1.894 -0.051 1.705 1.849 1.662 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.707 1.843 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.825 1.874 -0.053 1.721 1.742 1.817 -0.092 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.722 1.753 1.784 -0.095 -0.103 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.735 1.739 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.800 1.871 -0.048 1.734 1.751 1.764 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.824 1.873 -0.052 1.726 1.741 1.815 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.049 1.733 1.749 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.806 1.862 -0.044 1.764 1.740 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.782 1.863 -0.040 1.754 1.716 1.759 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.007 0.005
33 6.797 1.862 -0.042 1.764 1.735 1.754 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.740 1.761 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.771 1.726 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.860 -0.043 1.755 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.042 1.755 1.744 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.754 1.755 1.768 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.813 1.859 -0.043 1.758 1.744 1.772 -0.102 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.749 1.758 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.540 1.677 0.010 0.120 0.393 0.121 0.012 0.020 0.017
0.006 0.046 0.051 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 914 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
1.00525001 0.66106994 0.37688775 1 1 Zn
0.50448666 0.66206120 0.37678825 1 2 Zn
1.02312498 0.32816121 0.37599605 1 3 Zn
0.47177575 0.32746968 0.37402632 1 4 Zn
1.00485142 0.99489392 0.37686490 1 5 Zn
0.50490382 0.99388378 0.37839106 1 6 Zn
0.68388803 0.65635719 0.39096465 2 7 O
0.18527200 0.66175108 0.38912782 2 8 O
0.66606326 0.32884945 0.38752769 2 9 O
0.20501101 0.32811078 0.38414288 2 10 O
0.68461879 0.99824301 0.39075053 2 11 O
0.18479439 0.99458596 0.38853316 2 12 O
0.23574764 0.15203214 0.35208536 1 13 Zn
0.43192063 0.15338487 0.34829050 2 14 O
0.73398455 0.82795334 0.35826457 1 15 Zn
0.92646696 0.82758479 0.35246394 2 16 O
0.23509598 0.82792912 0.35557407 1 17 Zn
0.42963532 0.82837313 0.35207480 2 18 O
0.73549636 0.50328189 0.35220032 1 19 Zn
0.92862139 0.49028361 0.35305089 2 20 O
0.23557533 0.50454459 0.35215083 1 21 Zn
0.43125787 0.50206842 0.34741331 2 22 O
0.73530608 0.15213938 0.35263074 1 23 Zn
0.92873870 0.16613130 0.35304102 2 24 O
0.49317578 0.15804875 0.28315301 1 25 Zn
0.98635445 0.82822810 0.28629253 1 26 Zn
0.48502845 0.82760184 0.28607157 1 27 Zn
0.98519793 0.49487379 0.28613524 1 28 Zn
0.49261789 0.49450894 0.28279005 1 29 Zn
0.98520353 0.16164760 0.28618546 1 30 Zn
0.17915455 0.16129689 0.28702210 2 31 O
0.68009246 0.82812264 0.29027602 2 32 O
0.18053053 0.82826114 0.28888663 2 33 O
0.68553834 0.49489356 0.28746860 2 34 O
0.17908181 0.49539746 0.28710728 2 35 O
0.68588106 0.16176506 0.28791518 2 36 O
0.23480114 0.99418100 0.25232155 1 37 Zn
0.42992965 0.99230393 0.25184533 2 38 O
0.73570114 0.66531366 0.25224348 1 39 Zn
0.93054653 0.66241471 0.25265721 2 40 O
0.23514514 0.66241117 0.25235515 1 41 Zn
0.43019052 0.66209586 0.25185411 2 42 O
0.73657936 0.32800419 0.25176992 1 43 Zn
0.93043278 0.32826696 0.25238566 2 44 O
0.23548337 0.32822991 0.25231906 1 45 Zn
0.43139753 0.32555956 0.25208161 2 46 O
0.73572852 0.99161909 0.25244324 1 47 Zn
0.93018011 0.99430716 0.25266482 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66216757 0.34688897 0.44659226 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2050 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 -92230.7843 -92230.7457 -92230.7541 0.0346 -3.4978
Dipole moment in unit cell = -0.0000 -0.0000 -0.8935 D
Electric field for dipole correction = 0.000000 0.000000 0.000431 Ry/Bohr/e
siesta: 2 -92230.9296 -92230.7568 -92230.7653 0.0427 -3.5558
Dipole moment in unit cell = 0.0000 0.0000 0.9068 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e
siesta: 3 -92230.7809 -92230.7517 -92230.7604 0.0292 -3.4940
Dipole moment in unit cell = 0.0000 0.0000 0.8962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 4 -92230.7807 -92230.7527 -92230.7612 0.0282 -3.4946
Dipole moment in unit cell = 0.0000 0.0000 0.9919 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: 5 -92230.7803 -92230.7672 -92230.7757 0.0099 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.9543 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 6 -92230.7794 -92230.7693 -92230.7778 0.0079 -3.5042
Dipole moment in unit cell = 0.0000 0.0000 1.0003 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: 7 -92230.7788 -92230.7744 -92230.7828 0.0020 -3.4965
Dipole moment in unit cell = 0.0000 0.0000 1.0791 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e
siesta: 8 -92230.7785 -92230.7755 -92230.7840 0.0016 -3.4998
Dipole moment in unit cell = 0.0000 0.0000 1.0125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 9 -92230.7785 -92230.7769 -92230.7854 0.0007 -3.4985
Dipole moment in unit cell = 0.0000 0.0000 1.0127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 10 -92230.7784 -92230.7772 -92230.7856 0.0005 -3.4989
Dipole moment in unit cell = 0.0000 0.0000 1.0039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7776
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.095804 -4.107795 -0.172344
----------------------------------------
Max 1.387627
Res 0.349082 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.213966 constrained
Stress-tensor-Voigt (kbar): -22.75 -31.77 -14.47 -0.04 -0.56 0.82
(Free)E + p*V (eV/cell) -92187.1512
Target enthalpy (eV/cell) -92230.7861
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.479 0.209 1.978 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
2 11.216 0.457 0.219 1.979 1.979 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.236 0.179 0.221
3 11.259 0.497 0.211 1.977 1.983 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.234 0.180 0.232
4 11.239 0.484 0.221 1.979 1.973 1.969 1.982 1.971 0.008
0.007 0.003 0.003 0.009 0.239 0.182 0.210
5 11.229 0.478 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.211 0.459 0.215 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.178 0.220
13 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.230 0.397 0.216 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.218 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.221
19 11.203 0.388 0.222 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.214 0.351 0.242 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.201 0.392 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.217 0.237 0.222
25 11.199 0.370 0.227 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.239 0.225 0.226
26 11.213 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.208 0.389 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.199 0.370 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.202 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.215 0.409 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.399 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.194 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.199 0.399 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.217 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.899 -0.052 1.704 1.833 1.661 -0.086 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.775 1.890 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.788 1.856 -0.039 1.759 1.808 1.673 -0.098 -0.114 -0.086
0.006 0.004 0.008 0.005 0.006
10 6.776 1.894 -0.052 1.705 1.872 1.624 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.894 -0.051 1.704 1.849 1.660 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.779 1.888 -0.048 1.708 1.844 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.823 1.874 -0.052 1.724 1.739 1.815 -0.094 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.810 1.872 -0.050 1.727 1.751 1.784 -0.096 -0.103 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.735 1.740 1.793 -0.096 -0.102 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.800 1.871 -0.048 1.734 1.752 1.763 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.725 1.740 1.814 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.871 -0.049 1.733 1.751 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.806 1.862 -0.044 1.764 1.740 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.863 -0.040 1.756 1.718 1.759 -0.100 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.794 1.862 -0.042 1.762 1.733 1.755 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.771 1.726 1.772 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.726 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.859 -0.043 1.756 1.754 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.754 1.755 1.769 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.757 1.746 1.773 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.749 1.759 1.768 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.542 1.680 0.009 0.119 0.392 0.122 0.012 0.021 0.018
0.006 0.046 0.051 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0126
* Maximum dynamic memory allocated = 915 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
1.00522473 0.66113651 0.37691057 1 1 Zn
0.50533365 0.66233179 0.37702144 1 2 Zn
1.02393527 0.32804837 0.37636233 1 3 Zn
0.47092053 0.32854374 0.37397648 1 4 Zn
1.00484956 0.99496788 0.37692362 1 5 Zn
0.50461259 0.99328709 0.37837355 1 6 Zn
0.68438068 0.65579127 0.39102311 2 7 O
0.18473201 0.66129015 0.38891267 2 8 O
0.66686727 0.32819625 0.38742659 2 9 O
0.20631188 0.32802487 0.38436733 2 10 O
0.68494211 0.99844661 0.39087789 2 11 O
0.18456654 0.99447684 0.38854444 2 12 O
0.23541806 0.15176738 0.35221197 1 13 Zn
0.43162970 0.15281972 0.34869519 2 14 O
0.73435696 0.82779482 0.35856962 1 15 Zn
0.92686685 0.82788161 0.35253186 2 16 O
0.23467360 0.82788043 0.35569586 1 17 Zn
0.42923446 0.82880836 0.35212520 2 18 O
0.73561947 0.50291479 0.35209227 1 19 Zn
0.92950040 0.48963395 0.35304067 2 20 O
0.23551401 0.50435205 0.35224035 1 21 Zn
0.43129446 0.50196078 0.34796409 2 22 O
0.73564359 0.15273289 0.35259439 1 23 Zn
0.92942789 0.16647825 0.35296379 2 24 O
0.49315882 0.15983357 0.28294538 1 25 Zn
0.98600904 0.82823968 0.28615636 1 26 Zn
0.48530268 0.82795588 0.28626035 1 27 Zn
0.98503004 0.49496091 0.28613108 1 28 Zn
0.49274129 0.49491347 0.28300243 1 29 Zn
0.98496434 0.16158107 0.28612529 1 30 Zn
0.17900214 0.16101948 0.28694160 2 31 O
0.68103720 0.82821649 0.29024594 2 32 O
0.18089582 0.82827931 0.28892523 2 33 O
0.68548886 0.49533645 0.28764207 2 34 O
0.17904088 0.49559247 0.28697608 2 35 O
0.68566781 0.16153752 0.28777004 2 36 O
0.23501500 0.99406237 0.25221379 1 37 Zn
0.43015507 0.99323639 0.25199935 2 38 O
0.73529192 0.66532154 0.25225975 1 39 Zn
0.92994815 0.66206060 0.25257044 2 40 O
0.23502111 0.66245198 0.25223199 1 41 Zn
0.43025407 0.66203653 0.25203205 2 42 O
0.73684366 0.32819446 0.25186304 1 43 Zn
0.93087986 0.32814454 0.25228613 2 44 O
0.23535483 0.32827977 0.25221125 1 45 Zn
0.43177207 0.32675756 0.25222294 2 46 O
0.73535506 0.99192927 0.25225253 1 47 Zn
0.92981850 0.99478385 0.25263104 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66490437 0.34807237 0.44649898 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9619 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8008 -92230.7349 -92230.7434 0.0211 -3.4937
Dipole moment in unit cell = 0.0000 0.0000 1.6854 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000812 Ry/Bohr/e
siesta: 2 -92230.8235 -92230.7863 -92230.7947 0.0266 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 1.2018 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e
siesta: 3 -92230.7975 -92230.7567 -92230.7650 0.0134 -3.4996
Dipole moment in unit cell = 0.0000 0.0000 1.1501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 4 -92230.7970 -92230.7604 -92230.7688 0.0121 -3.4978
Dipole moment in unit cell = 0.0000 0.0000 0.9644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 5 -92230.7980 -92230.7816 -92230.7900 0.0076 -3.4921
Dipole moment in unit cell = 0.0000 0.0000 1.0488 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e
siesta: 6 -92230.7968 -92230.7872 -92230.7956 0.0048 -3.4968
Dipole moment in unit cell = 0.0000 0.0000 1.0124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 7 -92230.7965 -92230.7919 -92230.8003 0.0020 -3.4981
Dipole moment in unit cell = 0.0000 0.0000 1.0213 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000492 Ry/Bohr/e
siesta: 8 -92230.7962 -92230.7947 -92230.8032 0.0007 -3.4958
Dipole moment in unit cell = 0.0000 0.0000 1.0099 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 9 -92230.7961 -92230.7948 -92230.8032 0.0009 -3.4954
Dipole moment in unit cell = 0.0000 0.0000 1.0111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 10 -92230.7961 -92230.7954 -92230.8038 0.0003 -3.4956
Dipole moment in unit cell = 0.0000 0.0000 1.0128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7954
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.031577 -4.278540 -0.338088
----------------------------------------
Max 1.387929
Res 0.348057 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.219171 constrained
Stress-tensor-Voigt (kbar): -22.50 -32.05 -14.26 0.05 -0.54 0.81
(Free)E + p*V (eV/cell) -92187.2817
Target enthalpy (eV/cell) -92230.8039
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.226
2 11.217 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.260 0.499 0.210 1.977 1.983 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.234 0.180 0.232
4 11.236 0.483 0.220 1.979 1.973 1.969 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.239 0.180 0.211
5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.457 0.216 1.979 1.979 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.177 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.216 0.371 0.227 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.203 0.387 0.223 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.213 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.221
23 11.202 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.218 0.237 0.221
25 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.211 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.399 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.173 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.899 -0.052 1.704 1.833 1.660 -0.086 -0.134 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.758 1.806 1.675 -0.098 -0.113 -0.087
0.006 0.004 0.008 0.005 0.006
10 6.775 1.895 -0.052 1.705 1.871 1.624 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.703 1.848 1.660 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.781 1.888 -0.048 1.708 1.846 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.820 1.873 -0.052 1.721 1.740 1.813 -0.093 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.751 1.785 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.736 1.739 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.824 1.873 -0.052 1.723 1.742 1.815 -0.094 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.049 1.734 1.749 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.782 1.863 -0.040 1.755 1.717 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.041 1.761 1.731 1.754 -0.102 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.816 1.859 -0.043 1.755 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.758 1.746 1.773 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.745 1.770 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.544 1.683 0.009 0.120 0.393 0.121 0.012 0.021 0.017
0.006 0.046 0.051 0.051 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 916 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
1.00522511 0.66113550 0.37691023 1 1 Zn
0.50532089 0.66232772 0.37701793 1 2 Zn
1.02392307 0.32805007 0.37635681 1 3 Zn
0.47093341 0.32852757 0.37397723 1 4 Zn
1.00484959 0.99496677 0.37692274 1 5 Zn
0.50461697 0.99329608 0.37837382 1 6 Zn
0.68437327 0.65579979 0.39102223 2 7 O
0.18474014 0.66129709 0.38891591 2 8 O
0.66685516 0.32820608 0.38742811 2 9 O
0.20629229 0.32802617 0.38436395 2 10 O
0.68493724 0.99844354 0.39087597 2 11 O
0.18456997 0.99447848 0.38854427 2 12 O
0.23542302 0.15177136 0.35221006 1 13 Zn
0.43163408 0.15282823 0.34868909 2 14 O
0.73435135 0.82779721 0.35856502 1 15 Zn
0.92686082 0.82787714 0.35253083 2 16 O
0.23467997 0.82788117 0.35569403 1 17 Zn
0.42924049 0.82880180 0.35212444 2 18 O
0.73561762 0.50292032 0.35209390 1 19 Zn
0.92948717 0.48964373 0.35304082 2 20 O
0.23551493 0.50435495 0.35223900 1 21 Zn
0.43129391 0.50196240 0.34795579 2 22 O
0.73563851 0.15272395 0.35259493 1 23 Zn
0.92941751 0.16647302 0.35296495 2 24 O
0.49315907 0.15980669 0.28294850 1 25 Zn
0.98601424 0.82823951 0.28615841 1 26 Zn
0.48529855 0.82795055 0.28625750 1 27 Zn
0.98503257 0.49495960 0.28613115 1 28 Zn
0.49273943 0.49490738 0.28299923 1 29 Zn
0.98496794 0.16158207 0.28612619 1 30 Zn
0.17900444 0.16102366 0.28694281 2 31 O
0.68102298 0.82821508 0.29024640 2 32 O
0.18089032 0.82827903 0.28892464 2 33 O
0.68548961 0.49532978 0.28763946 2 34 O
0.17904149 0.49558953 0.28697806 2 35 O
0.68567102 0.16154095 0.28777222 2 36 O
0.23501178 0.99406415 0.25221541 1 37 Zn
0.43015168 0.99322234 0.25199703 2 38 O
0.73529808 0.66532142 0.25225950 1 39 Zn
0.92995716 0.66206594 0.25257174 2 40 O
0.23502298 0.66245137 0.25223385 1 41 Zn
0.43025311 0.66203742 0.25202937 2 42 O
0.73683968 0.32819160 0.25186164 1 43 Zn
0.93087312 0.32814638 0.25228763 2 44 O
0.23535676 0.32827902 0.25221287 1 45 Zn
0.43176643 0.32673952 0.25222081 2 46 O
0.73536069 0.99192460 0.25225540 1 47 Zn
0.92982395 0.99477667 0.25263155 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66486316 0.34805455 0.44650038 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 57
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = 0.0000 0.0000 1.0137 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7962 -92230.7963 -92230.8048 0.0004 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 0.9908 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7963
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.030357 -4.273301 -0.335300
----------------------------------------
Max 1.388822
Res 0.348140 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.214870 constrained
Stress-tensor-Voigt (kbar): -22.51 -32.05 -14.27 0.05 -0.53 0.81
(Free)E + p*V (eV/cell) -92187.2707
Target enthalpy (eV/cell) -92230.8047
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.226
2 11.217 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.220
3 11.260 0.499 0.210 1.977 1.983 1.971 1.979 1.969 0.008
0.003 0.002 0.004 0.008 0.234 0.180 0.232
4 11.236 0.483 0.220 1.979 1.973 1.969 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.239 0.180 0.211
5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.457 0.216 1.979 1.979 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.234 0.177 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.232 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.216 0.371 0.227 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.204 0.387 0.223 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.213 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.221
23 11.202 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.218 0.237 0.221
25 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
26 11.215 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.198 0.368 0.228 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.211 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.399 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.173 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.899 -0.052 1.704 1.833 1.660 -0.086 -0.134 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.787 1.855 -0.038 1.758 1.806 1.675 -0.098 -0.113 -0.087
0.006 0.004 0.008 0.005 0.006
10 6.775 1.895 -0.052 1.705 1.871 1.624 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.703 1.848 1.660 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.780 1.888 -0.048 1.708 1.846 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.820 1.873 -0.052 1.721 1.740 1.813 -0.093 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.751 1.785 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.736 1.739 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.824 1.873 -0.052 1.724 1.742 1.815 -0.094 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.048 1.734 1.749 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.782 1.863 -0.040 1.755 1.717 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.041 1.761 1.731 1.754 -0.102 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.811 1.864 -0.045 1.773 1.726 1.772 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.758 1.746 1.773 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.745 1.770 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.544 1.683 0.009 0.120 0.393 0.121 0.012 0.021 0.017
0.006 0.046 0.051 0.051 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0124
* Maximum dynamic memory allocated = 916 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
1.00480883 0.66104967 0.37695004 1 1 Zn
0.50544092 0.66301532 0.37720806 1 2 Zn
1.02472390 0.32789861 0.37671970 1 3 Zn
0.47032696 0.32770508 0.37404799 1 4 Zn
1.00477505 0.99529693 0.37697342 1 5 Zn
0.50550893 0.99312331 0.37848949 1 6 Zn
0.68536233 0.65505978 0.39114686 2 7 O
0.18445145 0.66102613 0.38877744 2 8 O
0.66707761 0.32774148 0.38725685 2 9 O
0.20744431 0.32803745 0.38464243 2 10 O
0.68532397 0.99863620 0.39096897 2 11 O
0.18433450 0.99448310 0.38868431 2 12 O
0.23558789 0.15193056 0.35214979 1 13 Zn
0.43137995 0.15274461 0.34876031 2 14 O
0.73500917 0.82786437 0.35890820 1 15 Zn
0.92716408 0.82807931 0.35242070 2 16 O
0.23480643 0.82782860 0.35579830 1 17 Zn
0.42906929 0.82833559 0.35227948 2 18 O
0.73623078 0.50271610 0.35229387 1 19 Zn
0.93024092 0.48916218 0.35305701 2 20 O
0.23537303 0.50402654 0.35218508 1 21 Zn
0.43116081 0.50321198 0.34839108 2 22 O
0.73586178 0.15305269 0.35258017 1 23 Zn
0.93012992 0.16683003 0.35299218 2 24 O
0.49309970 0.16112401 0.28316638 1 25 Zn
0.98506088 0.82830220 0.28620919 1 26 Zn
0.48582155 0.82827127 0.28638362 1 27 Zn
0.98476236 0.49479821 0.28602473 1 28 Zn
0.49287693 0.49573085 0.28298206 1 29 Zn
0.98477242 0.16161847 0.28604030 1 30 Zn
0.17888486 0.16099282 0.28692820 2 31 O
0.68151355 0.82840586 0.29037307 2 32 O
0.18130937 0.82826965 0.28890745 2 33 O
0.68529891 0.49534788 0.28778063 2 34 O
0.17897482 0.49560208 0.28691572 2 35 O
0.68541005 0.16167355 0.28780682 2 36 O
0.23520108 0.99395755 0.25224576 1 37 Zn
0.43053821 0.99389755 0.25209271 2 38 O
0.73538401 0.66546461 0.25231827 1 39 Zn
0.92942985 0.66164118 0.25251135 2 40 O
0.23503419 0.66246782 0.25220466 1 41 Zn
0.43056898 0.66233457 0.25220371 2 42 O
0.73704973 0.32835419 0.25191066 1 43 Zn
0.93122429 0.32832724 0.25232778 2 44 O
0.23522600 0.32816621 0.25225846 1 45 Zn
0.43158324 0.32856611 0.25220807 2 46 O
0.73534592 0.99216211 0.25220791 1 47 Zn
0.92955932 0.99501166 0.25255433 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66787163 0.34952686 0.44638931 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1245 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000542 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8097 -92230.7066 -92230.7150 0.0207 -3.4956
Dipole moment in unit cell = 0.0000 0.0000 0.1226 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000059 Ry/Bohr/e
siesta: 2 -92230.8472 -92230.7998 -92230.8082 0.0238 -3.4944
Dipole moment in unit cell = 0.0000 0.0000 0.8812 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 3 -92230.8080 -92230.7341 -92230.7427 0.0151 -3.4913
Dipole moment in unit cell = 0.0000 0.0000 0.8336 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 4 -92230.8084 -92230.7544 -92230.7629 0.0107 -3.4920
Dipole moment in unit cell = 0.0000 0.0000 1.0255 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000494 Ry/Bohr/e
siesta: 5 -92230.8078 -92230.7843 -92230.7928 0.0086 -3.4995
Dipole moment in unit cell = 0.0000 0.0000 0.9811 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: 6 -92230.8069 -92230.7906 -92230.7990 0.0056 -3.4964
Dipole moment in unit cell = 0.0000 0.0000 1.0103 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 7 -92230.8066 -92230.8015 -92230.8100 0.0026 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 1.0363 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e
siesta: 8 -92230.8063 -92230.8048 -92230.8132 0.0005 -3.4963
Dipole moment in unit cell = 0.0000 0.0000 1.0168 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: 9 -92230.8063 -92230.8051 -92230.8135 0.0005 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 1.0127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 10 -92230.8064 -92230.8058 -92230.8142 0.0002 -3.4955
Dipole moment in unit cell = 0.0000 0.0000 1.0159 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8058
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.718413 -4.504300 -0.744176
----------------------------------------
Max 1.388000
Res 0.347754 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.142634 constrained
Stress-tensor-Voigt (kbar): -22.32 -31.98 -13.96 0.04 -0.73 0.89
(Free)E + p*V (eV/cell) -92187.6411
Target enthalpy (eV/cell) -92230.8143
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.215 0.458 0.218 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.261 0.500 0.210 1.977 1.983 1.972 1.979 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.232
4 11.236 0.487 0.217 1.979 1.973 1.969 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.239 0.178 0.212
5 11.228 0.475 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.226
6 11.211 0.460 0.215 1.979 1.980 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.234 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.224
17 11.216 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.203 0.386 0.224 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.202 0.394 0.216 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.218 0.237 0.221
25 11.202 0.375 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
26 11.217 0.403 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.212 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.210 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.197 0.367 0.229 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
39 11.213 0.406 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.213 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.899 -0.052 1.702 1.833 1.662 -0.085 -0.134 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.888 -0.048 1.708 1.844 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.786 1.854 -0.037 1.758 1.804 1.676 -0.098 -0.113 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.774 1.896 -0.053 1.707 1.868 1.623 -0.086 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.703 1.849 1.659 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.780 1.888 -0.048 1.708 1.845 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.721 1.741 1.813 -0.093 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.051 1.728 1.750 1.787 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.737 1.739 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.009 0.007
20 6.798 1.871 -0.048 1.733 1.748 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.721 1.742 1.813 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.798 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.781 1.863 -0.040 1.754 1.717 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.007 0.005
33 6.790 1.862 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.810 1.864 -0.045 1.773 1.726 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.814 1.859 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.757 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.547 1.687 0.009 0.121 0.393 0.120 0.012 0.021 0.016
0.006 0.046 0.051 0.051 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 917 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
1.00488537 0.66106546 0.37694272 1 1 Zn
0.50541885 0.66288889 0.37717310 1 2 Zn
1.02457665 0.32792646 0.37665297 1 3 Zn
0.47043847 0.32785632 0.37403498 1 4 Zn
1.00478875 0.99523622 0.37696410 1 5 Zn
0.50534492 0.99315508 0.37846822 1 6 Zn
0.68518046 0.65519585 0.39112394 2 7 O
0.18450454 0.66107596 0.38880290 2 8 O
0.66703671 0.32782691 0.38728834 2 9 O
0.20723248 0.32803538 0.38459123 2 10 O
0.68525286 0.99860078 0.39095187 2 11 O
0.18437780 0.99448225 0.38865856 2 12 O
0.23555757 0.15190129 0.35216087 1 13 Zn
0.43142668 0.15275998 0.34874722 2 14 O
0.73488821 0.82785202 0.35884509 1 15 Zn
0.92710832 0.82804214 0.35244096 2 16 O
0.23478317 0.82783827 0.35577912 1 17 Zn
0.42910077 0.82842132 0.35225097 2 18 O
0.73611804 0.50275365 0.35225710 1 19 Zn
0.93010232 0.48925073 0.35305403 2 20 O
0.23539912 0.50408692 0.35219500 1 21 Zn
0.43118528 0.50298221 0.34831104 2 22 O
0.73582072 0.15299224 0.35258288 1 23 Zn
0.92999892 0.16676439 0.35298717 2 24 O
0.49311062 0.16088179 0.28312632 1 25 Zn
0.98523618 0.82829067 0.28619986 1 26 Zn
0.48572538 0.82821229 0.28636043 1 27 Zn
0.98481204 0.49482788 0.28604430 1 28 Zn
0.49285165 0.49557943 0.28298521 1 29 Zn
0.98480837 0.16161178 0.28605609 1 30 Zn
0.17890685 0.16099849 0.28693089 2 31 O
0.68142334 0.82837078 0.29034978 2 32 O
0.18123232 0.82827138 0.28891061 2 33 O
0.68533397 0.49534455 0.28775467 2 34 O
0.17898708 0.49559978 0.28692718 2 35 O
0.68545804 0.16164917 0.28780046 2 36 O
0.23516627 0.99397715 0.25224018 1 37 Zn
0.43046714 0.99377340 0.25207511 2 38 O
0.73536821 0.66543828 0.25230746 1 39 Zn
0.92952681 0.66171928 0.25252246 2 40 O
0.23503213 0.66246479 0.25221003 1 41 Zn
0.43051090 0.66227993 0.25217165 2 42 O
0.73701110 0.32832429 0.25190165 1 43 Zn
0.93115972 0.32829398 0.25232040 2 44 O
0.23525005 0.32818696 0.25225008 1 45 Zn
0.43161692 0.32823024 0.25221041 2 46 O
0.73534864 0.99211844 0.25221664 1 47 Zn
0.92960798 0.99496845 0.25256853 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.66731844 0.34925614 0.44640973 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9961 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8071 -92230.8238 -92230.8323 0.0025 -3.4955
Dipole moment in unit cell = 0.0000 0.0000 1.1686 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 2 -92230.8077 -92230.8062 -92230.8147 0.0041 -3.5004
Dipole moment in unit cell = 0.0000 0.0000 1.0326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e
siesta: 3 -92230.8070 -92230.8199 -92230.8282 0.0016 -3.4964
Dipole moment in unit cell = 0.0000 0.0000 1.0039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e
siesta: 4 -92230.8070 -92230.8140 -92230.8224 0.0007 -3.4952
Dipole moment in unit cell = 0.0000 0.0000 1.0143 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e
siesta: 5 -92230.8069 -92230.8125 -92230.8209 0.0009 -3.4954
Dipole moment in unit cell = 0.0000 0.0000 1.0149 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e
siesta: 6 -92230.8069 -92230.8082 -92230.8166 0.0004 -3.4954
Dipole moment in unit cell = 0.0000 0.0000 1.0163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8081
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.749568 -4.469269 -0.665222
----------------------------------------
Max 1.388031
Res 0.347280 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.140477 constrained
Stress-tensor-Voigt (kbar): -22.38 -32.01 -14.00 0.04 -0.69 0.87
(Free)E + p*V (eV/cell) -92187.5614
Target enthalpy (eV/cell) -92230.8166
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.216 0.459 0.218 1.979 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.260 0.500 0.210 1.977 1.983 1.972 1.979 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.232
4 11.236 0.486 0.217 1.979 1.973 1.969 1.982 1.970 0.008
0.007 0.003 0.003 0.009 0.239 0.179 0.211
5 11.228 0.476 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.226
6 11.211 0.459 0.215 1.979 1.980 1.974 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.222
15 11.233 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.224
17 11.216 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.203 0.386 0.224 1.983 1.974 1.973 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.202 0.394 0.216 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.218 0.237 0.221
25 11.202 0.375 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
26 11.217 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.211 0.392 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.197 0.367 0.229 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
39 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.198 0.386 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.214 0.407 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.899 -0.052 1.702 1.833 1.662 -0.085 -0.134 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.888 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.786 1.854 -0.037 1.758 1.804 1.676 -0.098 -0.113 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.775 1.896 -0.053 1.706 1.869 1.623 -0.086 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.703 1.849 1.660 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
12 6.780 1.888 -0.048 1.708 1.845 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.721 1.740 1.813 -0.093 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.815 1.872 -0.050 1.737 1.739 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.721 1.742 1.813 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.798 1.872 -0.048 1.733 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.781 1.863 -0.040 1.754 1.717 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.007 0.005
33 6.791 1.862 -0.041 1.760 1.730 1.754 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.773 1.726 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.738 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
36 6.810 1.864 -0.045 1.772 1.727 1.771 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.814 1.859 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.758 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.755 1.746 1.771 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.046 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.547 1.686 0.009 0.121 0.393 0.120 0.012 0.021 0.016
0.006 0.046 0.051 0.051 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0101
* Maximum dynamic memory allocated = 917 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
1.00488172 0.66092431 0.37696332 1 1 Zn
0.50584852 0.66312208 0.37733587 1 2 Zn
1.02479880 0.32792744 0.37667009 1 3 Zn
0.46969866 0.32801155 0.37414052 1 4 Zn
1.00485161 0.99535725 0.37695509 1 5 Zn
0.50553125 0.99332827 0.37861359 1 6 Zn
0.68565018 0.65502223 0.39133256 2 7 O
0.18434223 0.66115252 0.38877842 2 8 O
0.66629703 0.32774229 0.38726398 2 9 O
0.20782470 0.32793515 0.38482621 2 10 O
0.68602564 0.99886099 0.39101218 2 11 O
0.18445175 0.99483496 0.38880575 2 12 O
0.23559160 0.15182959 0.35211573 1 13 Zn
0.43151646 0.15213957 0.34847602 2 14 O
0.73489010 0.82777638 0.35900098 1 15 Zn
0.92723082 0.82810450 0.35227778 2 16 O
0.23488577 0.82789444 0.35570538 1 17 Zn
0.42952217 0.82846084 0.35245900 2 18 O
0.73660025 0.50235928 0.35232484 1 19 Zn
0.93063252 0.48881252 0.35310295 2 20 O
0.23542000 0.50407557 0.35204947 1 21 Zn
0.43113763 0.50335015 0.34844518 2 22 O
0.73602826 0.15290991 0.35259717 1 23 Zn
0.93033854 0.16719311 0.35307614 2 24 O
0.49276485 0.16081991 0.28325282 1 25 Zn
0.98555064 0.82823488 0.28629763 1 26 Zn
0.48578226 0.82843102 0.28626273 1 27 Zn
0.98503023 0.49478790 0.28606671 1 28 Zn
0.49300778 0.49628129 0.28313444 1 29 Zn
0.98505465 0.16170257 0.28610272 1 30 Zn
0.17887159 0.16118943 0.28700561 2 31 O
0.68146134 0.82867346 0.29063484 2 32 O
0.18092704 0.82826837 0.28885708 2 33 O
0.68544270 0.49495882 0.28786426 2 34 O
0.17880350 0.49541604 0.28696551 2 35 O
0.68545096 0.16214136 0.28799505 2 36 O
0.23513364 0.99391265 0.25237488 1 37 Zn
0.43105071 0.99419745 0.25216101 2 38 O
0.73540707 0.66558412 0.25234628 1 39 Zn
0.92951602 0.66180226 0.25253931 2 40 O
0.23530967 0.66244710 0.25234443 1 41 Zn
0.43082142 0.66336642 0.25213383 2 42 O
0.73690095 0.32842980 0.25187102 1 43 Zn
0.93104362 0.32841670 0.25238733 2 44 O
0.23522755 0.32821640 0.25235323 1 45 Zn
0.43095997 0.32897321 0.25211814 2 46 O
0.73541107 0.99218669 0.25238196 1 47 Zn
0.92958045 0.99472950 0.25249990 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67020781 0.35074688 0.44615795 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8183 -92230.7425 -92230.7509 0.0265 -3.5064
Dipole moment in unit cell = 0.0000 0.0000 0.1369 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000066 Ry/Bohr/e
siesta: 2 -92230.8517 -92230.8107 -92230.8191 0.0218 -3.4861
Dipole moment in unit cell = 0.0000 0.0000 0.9128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 3 -92230.8169 -92230.7568 -92230.7654 0.0212 -3.4996
Dipole moment in unit cell = 0.0000 0.0000 0.8473 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 4 -92230.8169 -92230.7697 -92230.7781 0.0163 -3.4967
Dipole moment in unit cell = 0.0000 0.0000 0.9952 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: 5 -92230.8162 -92230.7956 -92230.8041 0.0066 -3.5000
Dipole moment in unit cell = 0.0000 0.0000 0.9221 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 6 -92230.8163 -92230.7992 -92230.8076 0.0053 -3.4986
Dipole moment in unit cell = 0.0000 0.0000 0.9807 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: 7 -92230.8158 -92230.8105 -92230.8189 0.0025 -3.5032
Dipole moment in unit cell = 0.0000 0.0000 1.0033 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e
siesta: 8 -92230.8156 -92230.8132 -92230.8216 0.0007 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 0.9795 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 9 -92230.8157 -92230.8148 -92230.8232 0.0005 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.9821 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8154
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.337623 -4.555670 -0.845079
----------------------------------------
Max 1.388442
Res 0.348105 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.146313 constrained
Stress-tensor-Voigt (kbar): -22.20 -31.63 -13.98 -0.01 -0.66 0.92
(Free)E + p*V (eV/cell) -92187.9329
Target enthalpy (eV/cell) -92230.8238
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.216 0.459 0.218 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.260 0.498 0.211 1.977 1.983 1.972 1.979 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.233
4 11.236 0.490 0.214 1.979 1.973 1.970 1.983 1.971 0.008
0.007 0.003 0.003 0.009 0.238 0.177 0.212
5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.211 0.461 0.214 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.224
17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.204 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.214 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.201 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.005 0.218 0.237 0.221
25 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.215 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.211 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.200 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.216 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.215 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.900 -0.052 1.701 1.831 1.661 -0.085 -0.133 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.788 1.855 -0.038 1.758 1.807 1.676 -0.098 -0.114 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.773 1.897 -0.053 1.707 1.867 1.622 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.723 1.739 1.814 -0.094 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.736 1.739 1.790 -0.096 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.733 1.749 1.765 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.781 1.863 -0.040 1.754 1.716 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.760 1.732 1.755 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.726 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.750 1.757 1.768 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.546 1.685 0.009 0.122 0.394 0.119 0.012 0.020 0.016
0.006 0.046 0.051 0.050 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 918 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
1.00487588 0.66069848 0.37699627 1 1 Zn
0.50653599 0.66349518 0.37759631 1 2 Zn
1.02515426 0.32792900 0.37669746 1 3 Zn
0.46851496 0.32825992 0.37430940 1 4 Zn
1.00495218 0.99555088 0.37694067 1 5 Zn
0.50582937 0.99360536 0.37884620 1 6 Zn
0.68640174 0.65474445 0.39166635 2 7 O
0.18408254 0.66127502 0.38873924 2 8 O
0.66511354 0.32760691 0.38722501 2 9 O
0.20877225 0.32777479 0.38520218 2 10 O
0.68726209 0.99927733 0.39110868 2 11 O
0.18457007 0.99539929 0.38904125 2 12 O
0.23564604 0.15171488 0.35204350 1 13 Zn
0.43166011 0.15114690 0.34804211 2 14 O
0.73489313 0.82765535 0.35925039 1 15 Zn
0.92742680 0.82820427 0.35201671 2 16 O
0.23504991 0.82798432 0.35558739 1 17 Zn
0.43019642 0.82852406 0.35279185 2 18 O
0.73737180 0.50172828 0.35243323 1 19 Zn
0.93148084 0.48811138 0.35318121 2 20 O
0.23545340 0.50405740 0.35181664 1 21 Zn
0.43106138 0.50393885 0.34865982 2 22 O
0.73636032 0.15277817 0.35262004 1 23 Zn
0.93088193 0.16787907 0.35321848 2 24 O
0.49221162 0.16072092 0.28345521 1 25 Zn
0.98605378 0.82814561 0.28645408 1 26 Zn
0.48587325 0.82878098 0.28610641 1 27 Zn
0.98537933 0.49472393 0.28610257 1 28 Zn
0.49325760 0.49740427 0.28337321 1 29 Zn
0.98544870 0.16184783 0.28617733 1 30 Zn
0.17881517 0.16149494 0.28712517 2 31 O
0.68152214 0.82915775 0.29109093 2 32 O
0.18043860 0.82826357 0.28877144 2 33 O
0.68561665 0.49434166 0.28803961 2 34 O
0.17850976 0.49512207 0.28702685 2 35 O
0.68543963 0.16292887 0.28830639 2 36 O
0.23508142 0.99380945 0.25259039 1 37 Zn
0.43198441 0.99487594 0.25229844 2 38 O
0.73546925 0.66581747 0.25240840 1 39 Zn
0.92949876 0.66193503 0.25256628 2 40 O
0.23575375 0.66241879 0.25255948 1 41 Zn
0.43131825 0.66510480 0.25207332 2 42 O
0.73672471 0.32859860 0.25182201 1 43 Zn
0.93085786 0.32861306 0.25249441 2 44 O
0.23519155 0.32826351 0.25251828 1 45 Zn
0.42990884 0.33016195 0.25197051 2 46 O
0.73551097 0.99229588 0.25264647 1 47 Zn
0.92953641 0.99434717 0.25239009 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67483079 0.35313206 0.44575510 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1049 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8045 -92230.6803 -92230.6887 0.0272 -3.5213
Dipole moment in unit cell = -0.0000 -0.0000 -0.7474 D
Electric field for dipole correction = 0.000000 0.000000 0.000360 Ry/Bohr/e
siesta: 2 -92230.9317 -92230.7777 -92230.7861 0.0342 -3.5217
Dipole moment in unit cell = 0.0000 0.0000 0.8296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 3 -92230.8003 -92230.7006 -92230.7093 0.0221 -3.5091
Dipole moment in unit cell = 0.0000 0.0000 0.7474 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: 4 -92230.8002 -92230.7108 -92230.7192 0.0195 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 1.0031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 5 -92230.7990 -92230.7682 -92230.7766 0.0110 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.9390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 6 -92230.7989 -92230.7687 -92230.7771 0.0112 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.9349 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 7 -92230.7975 -92230.7879 -92230.7963 0.0050 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.9321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 8 -92230.7975 -92230.7894 -92230.7978 0.0039 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.9269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 9 -92230.7971 -92230.7951 -92230.8035 0.0007 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.9269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 10 -92230.7971 -92230.7952 -92230.8036 0.0006 -3.5106
Dipole moment in unit cell = 0.0000 0.0000 0.9290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 11 -92230.7970 -92230.7961 -92230.8045 0.0003 -3.5113
Dipole moment in unit cell = 0.0000 0.0000 0.9285 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7965
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.726994 -4.701951 -1.035978
----------------------------------------
Max 1.389060
Res 0.355738 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.281026 constrained
Stress-tensor-Voigt (kbar): -21.90 -31.20 -13.87 -0.10 -0.59 1.02
(Free)E + p*V (eV/cell) -92188.4432
Target enthalpy (eV/cell) -92230.8049
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.215 0.460 0.217 1.978 1.980 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.259 0.495 0.213 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.180 0.233
4 11.234 0.494 0.209 1.979 1.974 1.971 1.983 1.971 0.008
0.007 0.003 0.003 0.009 0.237 0.174 0.213
5 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.212 0.464 0.213 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.176 0.220
13 11.217 0.350 0.243 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.233 0.398 0.216 1.983 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.224
17 11.222 0.381 0.222 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.206 0.389 0.224 1.983 1.974 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.216 0.351 0.242 1.984 1.973 1.977 1.982 1.974 0.002
0.007 0.007 0.004 0.005 0.245 0.244 0.222
23 11.200 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.005 0.219 0.238 0.220
25 11.199 0.372 0.225 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.226
26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.229
27 11.210 0.393 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.208 0.389 0.215 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.204 0.378 0.223 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.226
30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.220 0.417 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.205 0.403 0.203 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.196 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.196 0.394 0.207 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.230 0.223
47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.173 0.334 0.240 1.980 1.975 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
54 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.900 -0.053 1.700 1.829 1.661 -0.085 -0.132 -0.079
0.007 0.006 0.007 0.006 0.005
8 6.777 1.888 -0.048 1.708 1.841 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.791 1.855 -0.038 1.759 1.811 1.675 -0.099 -0.115 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.769 1.899 -0.053 1.707 1.864 1.619 -0.085 -0.135 -0.077
0.008 0.005 0.006 0.006 0.005
11 6.782 1.895 -0.051 1.701 1.851 1.659 -0.085 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
12 6.775 1.890 -0.048 1.708 1.839 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.726 1.736 1.814 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.727 1.748 1.788 -0.097 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.812 1.872 -0.050 1.735 1.739 1.789 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.871 -0.049 1.734 1.750 1.765 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.049 1.733 1.749 1.766 -0.095 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.765 1.740 1.763 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.780 1.863 -0.040 1.754 1.714 1.759 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.795 1.862 -0.042 1.760 1.734 1.756 -0.102 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.809 1.864 -0.045 1.774 1.725 1.769 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.766 1.740 1.763 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.773 1.724 1.772 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.751 1.755 1.771 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.756 1.745 1.768 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.754 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.811 1.859 -0.042 1.750 1.756 1.764 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.809 1.860 -0.043 1.757 1.744 1.768 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.754 1.780 -0.105 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.547 1.684 0.009 0.125 0.394 0.118 0.012 0.019 0.015
0.007 0.047 0.051 0.049 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 919 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
1.00488156 0.66091818 0.37696421 1 1 Zn
0.50586719 0.66313221 0.37734295 1 2 Zn
1.02480846 0.32792748 0.37667083 1 3 Zn
0.46966652 0.32801829 0.37414511 1 4 Zn
1.00485434 0.99536250 0.37695470 1 5 Zn
0.50553934 0.99333579 0.37861991 1 6 Zn
0.68567059 0.65501469 0.39134162 2 7 O
0.18433518 0.66115585 0.38877735 2 8 O
0.66626489 0.32773862 0.38726292 2 9 O
0.20785043 0.32793079 0.38483642 2 10 O
0.68605922 0.99887230 0.39101480 2 11 O
0.18445496 0.99485028 0.38881215 2 12 O
0.23559308 0.15182648 0.35211377 1 13 Zn
0.43152036 0.15211261 0.34846424 2 14 O
0.73489018 0.82777309 0.35900775 1 15 Zn
0.92723614 0.82810721 0.35227069 2 16 O
0.23489022 0.82789688 0.35570217 1 17 Zn
0.42954048 0.82846255 0.35246804 2 18 O
0.73662121 0.50234214 0.35232778 1 19 Zn
0.93065556 0.48879348 0.35310507 2 20 O
0.23542091 0.50407508 0.35204315 1 21 Zn
0.43113556 0.50336613 0.34845101 2 22 O
0.73603728 0.15290633 0.35259780 1 23 Zn
0.93035330 0.16721174 0.35308000 2 24 O
0.49274983 0.16081723 0.28325831 1 25 Zn
0.98556431 0.82823246 0.28630188 1 26 Zn
0.48578473 0.82844052 0.28625848 1 27 Zn
0.98503971 0.49478616 0.28606769 1 28 Zn
0.49301457 0.49631179 0.28314093 1 29 Zn
0.98506535 0.16170651 0.28610475 1 30 Zn
0.17887006 0.16119773 0.28700886 2 31 O
0.68146299 0.82868661 0.29064723 2 32 O
0.18091378 0.82826824 0.28885476 2 33 O
0.68544742 0.49494206 0.28786903 2 34 O
0.17879552 0.49540806 0.28696718 2 35 O
0.68545065 0.16216275 0.28800350 2 36 O
0.23513222 0.99390985 0.25238073 1 37 Zn
0.43107606 0.99421587 0.25216474 2 38 O
0.73540876 0.66559046 0.25234797 1 39 Zn
0.92951555 0.66180587 0.25254005 2 40 O
0.23532173 0.66244633 0.25235027 1 41 Zn
0.43083491 0.66341363 0.25213219 2 42 O
0.73689616 0.32843438 0.25186968 1 43 Zn
0.93103857 0.32842203 0.25239024 2 44 O
0.23522657 0.32821768 0.25235771 1 45 Zn
0.43093142 0.32900549 0.25211413 2 46 O
0.73541378 0.99218965 0.25238914 1 47 Zn
0.92957926 0.99471912 0.25249691 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67033335 0.35081165 0.44614701 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9345 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8224 -92230.9120 -92230.9204 0.0260 -3.4952
Dipole moment in unit cell = 0.0000 0.0000 1.4705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000709 Ry/Bohr/e
siesta: 2 -92230.8389 -92230.8044 -92230.8129 0.0315 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 1.2045 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 3 -92230.8187 -92230.8568 -92230.8651 0.0119 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 0.9500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 4 -92230.8166 -92230.8475 -92230.8559 0.0091 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.8940 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 5 -92230.8182 -92230.8303 -92230.8387 0.0116 -3.5044
Dipole moment in unit cell = 0.0000 0.0000 0.9534 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 6 -92230.8163 -92230.8176 -92230.8261 0.0064 -3.4995
Dipole moment in unit cell = 0.0000 0.0000 0.9873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 7 -92230.8161 -92230.8162 -92230.8246 0.0048 -3.4994
Dipole moment in unit cell = 0.0000 0.0000 0.9852 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 8 -92230.8157 -92230.8139 -92230.8224 0.0008 -3.5026
Dipole moment in unit cell = 0.0000 0.0000 0.9831 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e
siesta: 9 -92230.8158 -92230.8140 -92230.8224 0.0008 -3.5026
Dipole moment in unit cell = 0.0000 0.0000 0.9800 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 10 -92230.8157 -92230.8146 -92230.8230 0.0003 -3.5018
Dipole moment in unit cell = 0.0000 0.0000 0.9841 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8148
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.320643 -4.556341 -0.850986
----------------------------------------
Max 1.388456
Res 0.348226 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.152793 constrained
Stress-tensor-Voigt (kbar): -22.19 -31.62 -13.98 -0.02 -0.67 0.92
(Free)E + p*V (eV/cell) -92187.9430
Target enthalpy (eV/cell) -92230.8232
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.215 0.459 0.218 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.260 0.498 0.211 1.977 1.983 1.972 1.979 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.233
4 11.235 0.490 0.214 1.979 1.973 1.970 1.983 1.971 0.008
0.007 0.003 0.003 0.009 0.238 0.177 0.212
5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.211 0.461 0.214 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.215 0.350 0.242 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.224
17 11.219 0.375 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.220
19 11.204 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.218 0.238 0.223
21 11.214 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.201 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.005 0.218 0.237 0.221
25 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.215 0.398 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.211 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.200 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.216 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.215 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.900 -0.053 1.701 1.831 1.662 -0.085 -0.133 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.788 1.855 -0.038 1.759 1.807 1.676 -0.098 -0.114 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.772 1.897 -0.053 1.707 1.867 1.622 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.708 1.843 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.723 1.739 1.814 -0.094 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.736 1.739 1.790 -0.096 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.733 1.749 1.765 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.722 1.742 1.813 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.799 1.872 -0.049 1.733 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.781 1.863 -0.040 1.754 1.716 1.758 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.760 1.732 1.755 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.726 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.754 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.750 1.757 1.768 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.745 1.770 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.045 1.769 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.546 1.685 0.009 0.122 0.394 0.119 0.012 0.020 0.016
0.006 0.046 0.051 0.050 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0106
* Maximum dynamic memory allocated = 920 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
1.00483111 0.66106897 0.37694163 1 1 Zn
0.50617383 0.66295694 0.37745248 1 2 Zn
1.02531750 0.32792322 0.37666150 1 3 Zn
0.46797699 0.32771423 0.37417662 1 4 Zn
1.00493560 0.99521957 0.37693569 1 5 Zn
0.50586438 0.99369230 0.37894933 1 6 Zn
0.68601394 0.65471670 0.39154437 2 7 O
0.18446337 0.66131292 0.38872412 2 8 O
0.66502978 0.32776154 0.38712425 2 9 O
0.20817210 0.32796398 0.38496900 2 10 O
0.68646007 0.99903323 0.39109551 2 11 O
0.18467238 0.99492924 0.38890297 2 12 O
0.23558138 0.15178004 0.35220249 1 13 Zn
0.43174553 0.15206748 0.34831060 2 14 O
0.73478608 0.82772800 0.35902583 1 15 Zn
0.92732923 0.82803169 0.35220938 2 16 O
0.23501497 0.82822102 0.35577456 1 17 Zn
0.43007229 0.82875527 0.35259853 2 18 O
0.73665369 0.50201869 0.35232607 1 19 Zn
0.93098818 0.48856416 0.35315095 2 20 O
0.23542456 0.50417439 0.35214162 1 21 Zn
0.43115905 0.50352164 0.34843135 2 22 O
0.73615543 0.15287933 0.35260688 1 23 Zn
0.93049876 0.16750217 0.35314544 2 24 O
0.49255859 0.16114039 0.28313056 1 25 Zn
0.98569916 0.82819483 0.28624271 1 26 Zn
0.48580834 0.82886528 0.28635768 1 27 Zn
0.98503787 0.49492858 0.28609026 1 28 Zn
0.49304228 0.49639767 0.28314964 1 29 Zn
0.98498274 0.16160954 0.28611459 1 30 Zn
0.17892918 0.16128585 0.28708966 2 31 O
0.68135044 0.82876262 0.29091170 2 32 O
0.18068961 0.82825514 0.28884322 2 33 O
0.68564395 0.49485342 0.28796612 2 34 O
0.17871743 0.49540661 0.28701862 2 35 O
0.68543725 0.16261541 0.28816891 2 36 O
0.23530951 0.99411854 0.25240933 1 37 Zn
0.43128676 0.99431237 0.25214479 2 38 O
0.73537333 0.66577265 0.25244938 1 39 Zn
0.92972731 0.66199553 0.25261557 2 40 O
0.23533311 0.66237368 0.25239551 1 41 Zn
0.43106444 0.66411482 0.25203804 2 42 O
0.73669727 0.32832152 0.25184244 1 43 Zn
0.93082138 0.32839634 0.25243541 2 44 O
0.23523288 0.32826777 0.25233803 1 45 Zn
0.43058675 0.32915992 0.25215939 2 46 O
0.73533352 0.99245333 0.25258093 1 47 Zn
0.92977844 0.99456435 0.25252987 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67370621 0.35286781 0.44593268 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0399 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8298 -92230.7552 -92230.7637 0.0265 -3.5033
Dipole moment in unit cell = 0.0000 0.0000 0.4561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 2 -92230.8419 -92230.8234 -92230.8318 0.0272 -3.4988
Dipole moment in unit cell = 0.0000 0.0000 0.8521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 3 -92230.8281 -92230.7810 -92230.7895 0.0165 -3.5008
Dipole moment in unit cell = 0.0000 0.0000 0.8625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 4 -92230.8281 -92230.7980 -92230.8064 0.0099 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 0.9645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 5 -92230.8277 -92230.8056 -92230.8140 0.0071 -3.5066
Dipole moment in unit cell = 0.0000 0.0000 0.9696 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 6 -92230.8272 -92230.8201 -92230.8285 0.0022 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.9621 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 7 -92230.8273 -92230.8226 -92230.8310 0.0019 -3.5052
Dipole moment in unit cell = 0.0000 0.0000 0.9610 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: 8 -92230.8272 -92230.8262 -92230.8346 0.0005 -3.5039
Dipole moment in unit cell = 0.0000 0.0000 0.9630 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8262
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.065196 -4.702041 -0.871763
----------------------------------------
Max 1.388324
Res 0.348826 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.214706 constrained
Stress-tensor-Voigt (kbar): -21.92 -31.58 -13.86 -0.05 -0.69 0.96
(Free)E + p*V (eV/cell) -92188.2305
Target enthalpy (eV/cell) -92230.8346
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.217 0.461 0.217 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.220
3 11.259 0.496 0.212 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.232
4 11.232 0.489 0.212 1.979 1.973 1.970 1.983 1.970 0.008
0.007 0.003 0.003 0.009 0.238 0.175 0.213
5 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.212 0.463 0.213 1.979 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.177 0.220
13 11.215 0.349 0.243 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.219 0.377 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.205 0.387 0.224 1.983 1.974 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.219 0.238 0.223
21 11.214 0.349 0.243 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.200 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.221
25 11.199 0.372 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.210 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
28 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
29 11.201 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.212 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.218 0.414 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.197 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.218 0.415 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.238 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.900 -0.053 1.701 1.829 1.661 -0.085 -0.132 -0.079
0.007 0.006 0.007 0.006 0.005
8 6.779 1.888 -0.048 1.707 1.843 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.787 1.854 -0.037 1.758 1.806 1.676 -0.099 -0.113 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.773 1.898 -0.053 1.707 1.867 1.622 -0.086 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.702 1.850 1.659 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.724 1.737 1.815 -0.094 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.727 1.749 1.787 -0.096 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.736 1.737 1.790 -0.096 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.733 1.749 1.764 -0.096 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.722 1.741 1.814 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.798 1.872 -0.048 1.733 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.738 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.781 1.863 -0.040 1.754 1.715 1.759 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.760 1.732 1.754 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.773 1.726 1.770 -0.106 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.726 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.756 1.746 1.770 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.753 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.550 1.688 0.009 0.124 0.395 0.118 0.012 0.020 0.015
0.007 0.046 0.051 0.049 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 921 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
1.00475038 0.66131024 0.37690551 1 1 Zn
0.50666445 0.66267652 0.37762773 1 2 Zn
1.02613196 0.32791639 0.37664657 1 3 Zn
0.46527376 0.32722772 0.37422704 1 4 Zn
1.00506560 0.99499088 0.37690527 1 5 Zn
0.50638445 0.99426270 0.37947641 1 6 Zn
0.68656331 0.65423992 0.39186877 2 7 O
0.18466848 0.66156423 0.38863895 2 8 O
0.66305360 0.32779821 0.38690237 2 9 O
0.20868678 0.32801707 0.38518113 2 10 O
0.68710145 0.99929071 0.39122464 2 11 O
0.18502024 0.99505556 0.38904828 2 12 O
0.23556267 0.15170573 0.35234443 1 13 Zn
0.43210579 0.15199528 0.34806479 2 14 O
0.73461950 0.82765585 0.35905475 1 15 Zn
0.92747818 0.82791086 0.35211128 2 16 O
0.23521456 0.82873965 0.35589037 1 17 Zn
0.43092319 0.82922363 0.35280731 2 18 O
0.73670565 0.50150115 0.35232333 1 19 Zn
0.93152039 0.48819726 0.35322434 2 20 O
0.23543040 0.50433328 0.35229917 1 21 Zn
0.43119664 0.50377044 0.34839988 2 22 O
0.73634448 0.15283613 0.35262141 1 23 Zn
0.93073151 0.16796685 0.35325014 2 24 O
0.49225262 0.16165746 0.28292616 1 25 Zn
0.98591493 0.82813462 0.28614803 1 26 Zn
0.48584611 0.82954488 0.28651639 1 27 Zn
0.98503493 0.49515645 0.28612637 1 28 Zn
0.49308662 0.49653507 0.28316358 1 29 Zn
0.98485056 0.16145438 0.28613033 1 30 Zn
0.17902377 0.16142684 0.28721895 2 31 O
0.68117035 0.82888424 0.29133485 2 32 O
0.18033095 0.82823419 0.28882476 2 33 O
0.68595839 0.49471160 0.28812146 2 34 O
0.17859248 0.49540429 0.28710092 2 35 O
0.68541581 0.16333968 0.28843356 2 36 O
0.23559318 0.99445245 0.25245510 1 37 Zn
0.43162387 0.99446677 0.25211286 2 38 O
0.73531665 0.66606416 0.25261165 1 39 Zn
0.93006613 0.66229900 0.25273641 2 40 O
0.23535132 0.66225744 0.25246789 1 41 Zn
0.43143170 0.66523673 0.25188740 2 42 O
0.73637905 0.32814095 0.25179885 1 43 Zn
0.93047389 0.32835522 0.25250768 2 44 O
0.23524297 0.32834792 0.25230652 1 45 Zn
0.43003528 0.32940702 0.25223180 2 46 O
0.73520510 0.99287521 0.25288779 1 47 Zn
0.93009714 0.99431673 0.25258259 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67910279 0.35615767 0.44558976 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0922 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8372 -92230.7051 -92230.7135 0.0336 -3.5077
Dipole moment in unit cell = -0.0000 -0.0000 -0.2031 D
Electric field for dipole correction = 0.000000 0.000000 0.000098 Ry/Bohr/e
siesta: 2 -92230.8910 -92230.8180 -92230.8263 0.0433 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.8258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 3 -92230.8328 -92230.7344 -92230.7431 0.0225 -3.5030
Dipole moment in unit cell = 0.0000 0.0000 0.7552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e
siesta: 4 -92230.8323 -92230.7528 -92230.7612 0.0157 -3.5033
Dipole moment in unit cell = 0.0000 0.0000 0.9361 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 5 -92230.8318 -92230.7906 -92230.7991 0.0106 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.8763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 6 -92230.8313 -92230.7967 -92230.8051 0.0083 -3.5091
Dipole moment in unit cell = 0.0000 0.0000 0.9223 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 7 -92230.8307 -92230.8216 -92230.8301 0.0026 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 0.9709 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 8 -92230.8304 -92230.8254 -92230.8338 0.0012 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 0.9353 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 9 -92230.8305 -92230.8286 -92230.8370 0.0007 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.9381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 10 -92230.8305 -92230.8290 -92230.8374 0.0004 -3.5081
Dipole moment in unit cell = 0.0000 0.0000 0.9354 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8296
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.981213 -4.855024 -0.844226
----------------------------------------
Max 1.387963
Res 0.351804 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.194643 constrained
Stress-tensor-Voigt (kbar): -21.56 -31.45 -13.62 -0.11 -0.75 0.98
(Free)E + p*V (eV/cell) -92188.6948
Target enthalpy (eV/cell) -92230.8380
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.208 1.979 1.981 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.464 0.216 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.258 0.492 0.214 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.180 0.232
4 11.226 0.486 0.210 1.980 1.973 1.971 1.983 1.970 0.008
0.007 0.003 0.003 0.009 0.237 0.172 0.215
5 11.231 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.213 0.466 0.212 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.176 0.220
13 11.216 0.348 0.245 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.206 0.387 0.225 1.983 1.974 1.972 1.980 1.976 0.004
0.007 0.008 0.006 0.005 0.219 0.238 0.223
21 11.213 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.199 0.389 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.220
25 11.197 0.370 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.225
26 11.209 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.234 0.226 0.227
28 11.209 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.203 0.378 0.222 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.220 0.419 0.196 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.227
41 11.206 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.196 0.383 0.214 1.983 1.975 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.225 0.231 0.228
45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.222 0.421 0.196 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.173 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
50 11.173 0.339 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.770 1.902 -0.053 1.700 1.824 1.660 -0.085 -0.131 -0.078
0.007 0.006 0.007 0.006 0.005
8 6.779 1.888 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.783 1.853 -0.036 1.757 1.802 1.676 -0.098 -0.111 -0.086
0.006 0.004 0.008 0.005 0.005
10 6.775 1.898 -0.054 1.709 1.867 1.622 -0.086 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.783 1.894 -0.051 1.703 1.850 1.658 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.707 1.842 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.822 1.875 -0.052 1.725 1.735 1.817 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.726 1.749 1.788 -0.096 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.735 1.735 1.790 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.723 1.741 1.814 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.797 1.872 -0.048 1.732 1.749 1.763 -0.095 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.781 1.863 -0.040 1.755 1.714 1.760 -0.100 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.759 1.733 1.754 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.809 1.864 -0.045 1.773 1.725 1.770 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.738 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.045 1.772 1.726 1.773 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.753 1.755 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.812 1.860 -0.043 1.753 1.751 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.773 1.750 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.558 1.694 0.009 0.128 0.395 0.118 0.012 0.019 0.014
0.007 0.047 0.052 0.048 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 922 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
1.00478381 0.66121032 0.37692047 1 1 Zn
0.50646127 0.66279265 0.37755515 1 2 Zn
1.02579466 0.32791922 0.37665275 1 3 Zn
0.46639326 0.32742920 0.37420616 1 4 Zn
1.00501176 0.99508559 0.37691787 1 5 Zn
0.50616907 0.99402648 0.37925813 1 6 Zn
0.68633580 0.65443737 0.39173443 2 7 O
0.18458354 0.66146015 0.38867422 2 8 O
0.66387200 0.32778303 0.38699426 2 9 O
0.20847363 0.32799508 0.38509328 2 10 O
0.68683583 0.99918408 0.39117116 2 11 O
0.18487618 0.99500325 0.38898810 2 12 O
0.23557042 0.15173651 0.35228565 1 13 Zn
0.43195659 0.15202518 0.34816659 2 14 O
0.73468849 0.82768573 0.35904277 1 15 Zn
0.92741650 0.82796090 0.35215191 2 16 O
0.23513191 0.82852487 0.35584241 1 17 Zn
0.43057081 0.82902967 0.35272084 2 18 O
0.73668413 0.50171548 0.35232446 1 19 Zn
0.93129999 0.48834920 0.35319395 2 20 O
0.23542798 0.50426748 0.35223392 1 21 Zn
0.43118108 0.50366740 0.34841291 2 22 O
0.73626619 0.15285402 0.35261539 1 23 Zn
0.93063512 0.16777441 0.35320678 2 24 O
0.49237934 0.16144333 0.28301081 1 25 Zn
0.98582557 0.82815955 0.28618724 1 26 Zn
0.48583046 0.82926344 0.28645066 1 27 Zn
0.98503615 0.49506208 0.28611142 1 28 Zn
0.49306826 0.49647817 0.28315780 1 29 Zn
0.98490530 0.16151864 0.28612381 1 30 Zn
0.17898459 0.16136845 0.28716541 2 31 O
0.68124493 0.82883388 0.29115961 2 32 O
0.18047949 0.82824286 0.28883240 2 33 O
0.68582817 0.49477033 0.28805713 2 34 O
0.17864423 0.49540525 0.28706683 2 35 O
0.68542469 0.16303974 0.28832396 2 36 O
0.23547571 0.99431417 0.25243615 1 37 Zn
0.43148426 0.99440283 0.25212608 2 38 O
0.73534012 0.66594344 0.25254445 1 39 Zn
0.92992581 0.66217333 0.25268637 2 40 O
0.23534378 0.66230558 0.25243791 1 41 Zn
0.43127961 0.66477211 0.25194978 2 42 O
0.73651084 0.32821573 0.25181690 1 43 Zn
0.93061780 0.32837225 0.25247775 2 44 O
0.23523879 0.32831473 0.25231957 1 45 Zn
0.43026366 0.32930469 0.25220181 2 46 O
0.73525828 0.99270049 0.25276071 1 47 Zn
0.92996515 0.99441928 0.25256076 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.67686789 0.35479524 0.44573177 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9348 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8332 -92230.8762 -92230.8846 0.0191 -3.5075
Dipole moment in unit cell = 0.0000 0.0000 0.9314 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 2 -92230.8353 -92230.8304 -92230.8388 0.0171 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.9355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 3 -92230.8323 -92230.8503 -92230.8587 0.0080 -3.5060
Dipole moment in unit cell = 0.0000 0.0000 0.9850 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 4 -92230.8321 -92230.8426 -92230.8510 0.0047 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.9810 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: 5 -92230.8321 -92230.8413 -92230.8497 0.0042 -3.5069
Dipole moment in unit cell = 0.0000 0.0000 0.9418 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 6 -92230.8320 -92230.8343 -92230.8427 0.0016 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 0.9523 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 7 -92230.8319 -92230.8332 -92230.8417 0.0007 -3.5068
Dipole moment in unit cell = 0.0000 0.0000 0.9450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: 8 -92230.8319 -92230.8320 -92230.8404 0.0003 -3.5070
Dipole moment in unit cell = 0.0000 0.0000 0.9468 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8319
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.967559 -4.793450 -0.852422
----------------------------------------
Max 1.387996
Res 0.350183 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.141079 constrained
Stress-tensor-Voigt (kbar): -21.71 -31.51 -13.71 -0.09 -0.72 0.98
(Free)E + p*V (eV/cell) -92188.5037
Target enthalpy (eV/cell) -92230.8403
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.208 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.463 0.216 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.259 0.494 0.214 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.180 0.232
4 11.228 0.487 0.210 1.979 1.973 1.971 1.983 1.970 0.008
0.007 0.003 0.003 0.009 0.237 0.173 0.214
5 11.231 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.213 0.464 0.213 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.233 0.176 0.220
13 11.216 0.349 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.233 0.399 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.205 0.387 0.225 1.983 1.974 1.972 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.219 0.238 0.223
21 11.213 0.348 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.199 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.220
25 11.198 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.225
26 11.211 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.209 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.202 0.377 0.223 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.206 0.404 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.197 0.384 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.225 0.231 0.228
45 11.198 0.397 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.220 0.418 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.173 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.771 1.901 -0.053 1.701 1.826 1.660 -0.085 -0.132 -0.078
0.007 0.006 0.007 0.006 0.005
8 6.779 1.888 -0.048 1.706 1.844 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.785 1.853 -0.037 1.757 1.804 1.676 -0.098 -0.112 -0.086
0.006 0.004 0.008 0.005 0.005
10 6.774 1.898 -0.053 1.708 1.867 1.622 -0.086 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.783 1.895 -0.051 1.702 1.850 1.658 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.052 1.725 1.736 1.816 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.726 1.749 1.788 -0.096 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.735 1.736 1.790 -0.096 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.733 1.749 1.764 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.723 1.741 1.814 -0.094 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.798 1.872 -0.048 1.732 1.749 1.764 -0.095 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.781 1.863 -0.040 1.755 1.714 1.760 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.760 1.732 1.754 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.809 1.864 -0.045 1.773 1.725 1.770 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.739 1.762 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.772 1.726 1.773 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.753 1.755 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.745 1.769 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.555 1.691 0.009 0.126 0.395 0.118 0.012 0.019 0.014
0.007 0.047 0.052 0.049 0.016
mulliken: Qtot = 867.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0205
* Maximum dynamic memory allocated = 922 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
1.00501378 0.66121742 0.37691177 1 1 Zn
0.50652353 0.66244780 0.37759904 1 2 Zn
1.02563053 0.32791962 0.37667446 1 3 Zn
0.46262547 0.32775129 0.37429780 1 4 Zn
1.00510789 0.99504498 0.37690480 1 5 Zn
0.50599382 0.99468659 0.38015615 1 6 Zn
0.68678453 0.65363524 0.39197504 2 7 O
0.18467108 0.66196665 0.38860923 2 8 O
0.66125489 0.32794404 0.38689220 2 9 O
0.20957953 0.32812236 0.38527813 2 10 O
0.68726373 0.99907997 0.39133600 2 11 O
0.18488656 0.99495543 0.38918054 2 12 O
0.23581624 0.15171332 0.35227855 1 13 Zn
0.43207092 0.15122482 0.34811882 2 14 O
0.73475837 0.82756633 0.35908875 1 15 Zn
0.92728959 0.82802586 0.35218664 2 16 O
0.23569214 0.82864634 0.35582074 1 17 Zn
0.43146580 0.82957763 0.35296104 2 18 O
0.73630963 0.50108667 0.35240662 1 19 Zn
0.93151095 0.48837373 0.35330262 2 20 O
0.23540507 0.50458587 0.35231896 1 21 Zn
0.43117196 0.50382119 0.34826658 2 22 O
0.73612056 0.15332747 0.35279309 1 23 Zn
0.93094684 0.16776188 0.35329689 2 24 O
0.49253810 0.16176348 0.28291812 1 25 Zn
0.98560125 0.82826784 0.28615242 1 26 Zn
0.48567707 0.82943675 0.28670149 1 27 Zn
0.98469919 0.49495510 0.28610894 1 28 Zn
0.49303550 0.49667025 0.28298585 1 29 Zn
0.98470574 0.16151303 0.28611912 1 30 Zn
0.17908278 0.16143591 0.28728997 2 31 O
0.68120621 0.82874788 0.29137868 2 32 O
0.18081876 0.82846502 0.28891174 2 33 O
0.68590440 0.49517674 0.28803107 2 34 O
0.17879667 0.49548456 0.28718150 2 35 O
0.68513971 0.16322599 0.28838685 2 36 O
0.23548798 0.99437798 0.25239085 1 37 Zn
0.43133991 0.99437884 0.25198595 2 38 O
0.73536931 0.66642469 0.25268813 1 39 Zn
0.92999347 0.66214101 0.25270717 2 40 O
0.23528668 0.66232246 0.25239761 1 41 Zn
0.43153742 0.66484807 0.25200582 2 42 O
0.73657595 0.32824764 0.25186899 1 43 Zn
0.93033742 0.32827596 0.25248145 2 44 O
0.23476723 0.32840186 0.25224915 1 45 Zn
0.43030802 0.32940491 0.25224372 2 46 O
0.73526337 0.99314925 0.25297818 1 47 Zn
0.92998204 0.99461868 0.25264498 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.68351375 0.35920957 0.44511718 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.1159 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000538 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8558 -92230.6884 -92230.6968 0.0431 -3.5171
Dipole moment in unit cell = -0.0000 -0.0000 -1.0005 D
Electric field for dipole correction = 0.000000 0.000000 0.000482 Ry/Bohr/e
siesta: 2 -92231.0210 -92230.8123 -92230.8206 0.0582 -3.5532
Dipole moment in unit cell = 0.0000 0.0000 0.7806 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 3 -92230.8482 -92230.7169 -92230.7256 0.0314 -3.5081
Dipole moment in unit cell = 0.0000 0.0000 0.7348 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 4 -92230.8476 -92230.7256 -92230.7340 0.0281 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.9498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 5 -92230.8466 -92230.7906 -92230.7990 0.0126 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.9039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000436 Ry/Bohr/e
siesta: 6 -92230.8464 -92230.7911 -92230.7995 0.0123 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.8469 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 7 -92230.8448 -92230.8280 -92230.8365 0.0070 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.8994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: 8 -92230.8446 -92230.8303 -92230.8387 0.0056 -3.5148
Dipole moment in unit cell = 0.0000 0.0000 0.8943 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 9 -92230.8441 -92230.8404 -92230.8488 0.0008 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.8968 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 10 -92230.8440 -92230.8405 -92230.8489 0.0007 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.8928 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: 11 -92230.8440 -92230.8427 -92230.8511 0.0003 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.8948 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8429
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.424565 -4.982146 -1.037184
----------------------------------------
Max 1.386641
Res 0.350860 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.302995 constrained
Stress-tensor-Voigt (kbar): -21.05 -31.36 -13.48 -0.05 -0.70 0.97
(Free)E + p*V (eV/cell) -92189.1716
Target enthalpy (eV/cell) -92230.8513
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.477 0.209 1.979 1.982 1.972 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.219 0.465 0.215 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.260 0.496 0.213 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.179 0.233
4 11.224 0.486 0.207 1.980 1.973 1.971 1.984 1.970 0.007
0.007 0.003 0.003 0.009 0.236 0.171 0.216
5 11.230 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.212 0.466 0.210 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.219
13 11.217 0.348 0.245 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.233 0.400 0.214 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.221 0.379 0.222 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.208 0.387 0.226 1.983 1.974 1.972 1.980 1.976 0.004
0.007 0.008 0.006 0.005 0.220 0.238 0.223
21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.201 0.393 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.220
25 11.197 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.225
26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.396 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.226 0.227
28 11.210 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.200 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.207 0.406 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.196 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.225 0.231 0.227
45 11.199 0.399 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.222 0.421 0.196 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.225
54 11.172 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.767 1.902 -0.053 1.699 1.821 1.660 -0.085 -0.130 -0.078
0.007 0.006 0.007 0.006 0.005
8 6.780 1.887 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.853 -0.036 1.756 1.801 1.677 -0.098 -0.111 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.773 1.899 -0.054 1.708 1.868 1.620 -0.086 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.702 1.851 1.658 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.841 1.650 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.053 1.726 1.733 1.817 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.750 1.787 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.811 1.873 -0.050 1.736 1.734 1.791 -0.096 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.824 1.874 -0.053 1.723 1.741 1.816 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.797 1.872 -0.048 1.732 1.749 1.763 -0.095 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.736 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.781 1.863 -0.041 1.755 1.714 1.761 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.759 1.731 1.754 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
36 6.811 1.864 -0.045 1.772 1.727 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.754 1.746 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.760 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.563 1.694 0.009 0.131 0.395 0.120 0.012 0.018 0.013
0.008 0.047 0.052 0.047 0.018
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 923 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
1.00498353 0.66121649 0.37691291 1 1 Zn
0.50651534 0.66249317 0.37759326 1 2 Zn
1.02565213 0.32791957 0.37667161 1 3 Zn
0.46312116 0.32770892 0.37428574 1 4 Zn
1.00509524 0.99505032 0.37690652 1 5 Zn
0.50601688 0.99459974 0.38003800 1 6 Zn
0.68672549 0.65374077 0.39194338 2 7 O
0.18465957 0.66190002 0.38861778 2 8 O
0.66159920 0.32792286 0.38690563 2 9 O
0.20943404 0.32810562 0.38525381 2 10 O
0.68720744 0.99909367 0.39131432 2 11 O
0.18488519 0.99496172 0.38915522 2 12 O
0.23578390 0.15171637 0.35227949 1 13 Zn
0.43205588 0.15133012 0.34812511 2 14 O
0.73474918 0.82758204 0.35908270 1 15 Zn
0.92730628 0.82801731 0.35218207 2 16 O
0.23561843 0.82863036 0.35582359 1 17 Zn
0.43134805 0.82950554 0.35292944 2 18 O
0.73635890 0.50116940 0.35239581 1 19 Zn
0.93148319 0.48837050 0.35328833 2 20 O
0.23540808 0.50454398 0.35230777 1 21 Zn
0.43117315 0.50380096 0.34828583 2 22 O
0.73613972 0.15326518 0.35276971 1 23 Zn
0.93090583 0.16776353 0.35328503 2 24 O
0.49251721 0.16172136 0.28293031 1 25 Zn
0.98563077 0.82825359 0.28615700 1 26 Zn
0.48569725 0.82941395 0.28666849 1 27 Zn
0.98474352 0.49496918 0.28610927 1 28 Zn
0.49303981 0.49664498 0.28300848 1 29 Zn
0.98473200 0.16151377 0.28611974 1 30 Zn
0.17906986 0.16142704 0.28727358 2 31 O
0.68121131 0.82875919 0.29134986 2 32 O
0.18077413 0.82843579 0.28890130 2 33 O
0.68589437 0.49512327 0.28803450 2 34 O
0.17877662 0.49547413 0.28716641 2 35 O
0.68517720 0.16320149 0.28837857 2 36 O
0.23548636 0.99436958 0.25239681 1 37 Zn
0.43135890 0.99438200 0.25200439 2 38 O
0.73536547 0.66636138 0.25266922 1 39 Zn
0.92998457 0.66214527 0.25270443 2 40 O
0.23529419 0.66232024 0.25240292 1 41 Zn
0.43150350 0.66483807 0.25199845 2 42 O
0.73656738 0.32824345 0.25186214 1 43 Zn
0.93037431 0.32828863 0.25248096 2 44 O
0.23482927 0.32839039 0.25225841 1 45 Zn
0.43030219 0.32939173 0.25223821 2 46 O
0.73526270 0.99309021 0.25294957 1 47 Zn
0.92997982 0.99459244 0.25263390 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.68263941 0.35862882 0.44519804 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8446 -92230.8616 -92230.8700 0.0055 -3.5129
Dipole moment in unit cell = 0.0000 0.0000 0.9290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 2 -92230.8449 -92230.8440 -92230.8524 0.0075 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.9100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e
siesta: 3 -92230.8445 -92230.8532 -92230.8616 0.0016 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.8899 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 4 -92230.8445 -92230.8496 -92230.8580 0.0013 -3.5124
Dipole moment in unit cell = 0.0000 0.0000 0.8890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 5 -92230.8445 -92230.8491 -92230.8575 0.0011 -3.5124
Dipole moment in unit cell = 0.0000 0.0000 0.9000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 6 -92230.8445 -92230.8460 -92230.8544 0.0008 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 0.8958 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 7 -92230.8444 -92230.8448 -92230.8532 0.0002 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.8992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8446
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.412204 -4.963072 -0.986363
----------------------------------------
Max 1.386802
Res 0.350585 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.286803 constrained
Stress-tensor-Voigt (kbar): -21.12 -31.39 -13.52 -0.06 -0.71 0.97
(Free)E + p*V (eV/cell) -92189.0897
Target enthalpy (eV/cell) -92230.8531
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.477 0.209 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.219 0.465 0.215 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.260 0.495 0.213 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.179 0.233
4 11.224 0.486 0.207 1.980 1.973 1.971 1.984 1.970 0.007
0.007 0.003 0.003 0.009 0.236 0.171 0.216
5 11.230 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.212 0.466 0.211 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.220
13 11.217 0.348 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.233 0.400 0.215 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.223
17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.207 0.387 0.226 1.983 1.974 1.972 1.980 1.976 0.004
0.007 0.008 0.006 0.005 0.220 0.238 0.223
21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.222
23 11.201 0.393 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.220
25 11.197 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.225
26 11.212 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.396 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.226 0.227
28 11.210 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.200 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.213 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.219 0.417 0.197 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.207 0.406 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.196 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.225 0.231 0.228
45 11.199 0.399 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.221 0.420 0.196 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.768 1.902 -0.053 1.699 1.822 1.660 -0.085 -0.130 -0.079
0.007 0.006 0.007 0.006 0.005
8 6.780 1.887 -0.048 1.706 1.845 1.653 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.853 -0.036 1.756 1.802 1.677 -0.098 -0.111 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.773 1.899 -0.054 1.708 1.868 1.621 -0.086 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.702 1.851 1.658 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.841 1.650 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.052 1.726 1.734 1.817 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.750 1.787 -0.096 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.735 1.734 1.791 -0.096 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.732 1.749 1.764 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.824 1.873 -0.052 1.723 1.741 1.816 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.797 1.872 -0.048 1.732 1.749 1.764 -0.095 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.736 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.781 1.863 -0.041 1.755 1.714 1.761 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.759 1.731 1.754 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.045 1.772 1.727 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.746 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.860 -0.043 1.753 1.752 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.756 1.747 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.760 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.755 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.773 1.750 1.783 -0.107 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.561 1.693 0.009 0.130 0.395 0.119 0.012 0.018 0.013
0.008 0.047 0.052 0.047 0.018
mulliken: Qtot = 867.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0178
* Maximum dynamic memory allocated = 923 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
1.00508014 0.66120110 0.37694676 1 1 Zn
0.50640021 0.66259302 0.37745727 1 2 Zn
1.02578173 0.32789850 0.37683174 1 3 Zn
0.46315544 0.32765479 0.37449257 1 4 Zn
1.00516650 0.99512214 0.37698455 1 5 Zn
0.50532878 0.99462488 0.38050357 1 6 Zn
0.68634946 0.65308385 0.39193938 2 7 O
0.18470318 0.66226882 0.38867063 2 8 O
0.65920566 0.32807361 0.38699831 2 9 O
0.21024126 0.32823763 0.38526912 2 10 O
0.68701723 0.99859428 0.39135753 2 11 O
0.18460375 0.99483466 0.38923712 2 12 O
0.23573659 0.15128800 0.35216634 1 13 Zn
0.43187071 0.15032763 0.34843056 2 14 O
0.73476221 0.82741514 0.35922513 1 15 Zn
0.92708839 0.82812878 0.35233101 2 16 O
0.23577082 0.82849150 0.35569245 1 17 Zn
0.43186956 0.82976218 0.35317709 2 18 O
0.73571046 0.50019274 0.35237781 1 19 Zn
0.93091360 0.48880601 0.35334096 2 20 O
0.23526302 0.50479268 0.35212035 1 21 Zn
0.43091278 0.50450293 0.34798773 2 22 O
0.73535231 0.15399047 0.35300292 1 23 Zn
0.93085409 0.16724986 0.35325394 2 24 O
0.49290286 0.16093967 0.28317796 1 25 Zn
0.98562520 0.82841892 0.28633455 1 26 Zn
0.48543966 0.82903424 0.28662769 1 27 Zn
0.98476733 0.49457641 0.28610386 1 28 Zn
0.49312323 0.49658101 0.28294422 1 29 Zn
0.98509358 0.16185829 0.28618251 1 30 Zn
0.17888729 0.16141173 0.28723041 2 31 O
0.68139962 0.82872078 0.29113208 2 32 O
0.18163186 0.82869920 0.28901732 2 33 O
0.68568349 0.49579815 0.28781927 2 34 O
0.17887349 0.49558120 0.28719247 2 35 O
0.68511687 0.16266174 0.28823031 2 36 O
0.23512698 0.99411705 0.25232738 1 37 Zn
0.43088133 0.99415266 0.25196616 2 38 O
0.73540807 0.66723632 0.25261477 1 39 Zn
0.92970269 0.66175468 0.25256848 2 40 O
0.23533845 0.66256076 0.25231714 1 41 Zn
0.43127070 0.66391589 0.25224798 2 42 O
0.73676651 0.32868090 0.25195347 1 43 Zn
0.93055354 0.32822638 0.25238470 2 44 O
0.23487780 0.32833177 0.25229356 1 45 Zn
0.43074433 0.32925664 0.25212255 2 46 O
0.73522983 0.99297058 0.25297232 1 47 Zn
0.92950936 0.99512834 0.25263667 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.68818459 0.36284363 0.44443880 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.9518 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8759 -92230.7951 -92230.8035 0.0433 -3.5253
Dipole moment in unit cell = -0.0000 -0.0000 -0.1292 D
Electric field for dipole correction = 0.000000 0.000000 0.000062 Ry/Bohr/e
siesta: 2 -92230.9682 -92230.8314 -92230.8397 0.0614 -3.5019
Dipole moment in unit cell = 0.0000 0.0000 0.6848 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 3 -92230.8642 -92230.8143 -92230.8229 0.0199 -3.5106
Dipole moment in unit cell = 0.0000 0.0000 0.7019 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 4 -92230.8636 -92230.8189 -92230.8273 0.0163 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.9700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 5 -92230.8637 -92230.8338 -92230.8423 0.0115 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.9650 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 6 -92230.8621 -92230.8374 -92230.8458 0.0084 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8883 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 7 -92230.8618 -92230.8519 -92230.8603 0.0062 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8338 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 8 -92230.8613 -92230.8558 -92230.8642 0.0026 -3.5139
Dipole moment in unit cell = 0.0000 0.0000 0.8836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 9 -92230.8609 -92230.8575 -92230.8659 0.0009 -3.5153
Dipole moment in unit cell = 0.0000 0.0000 0.8835 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 10 -92230.8609 -92230.8588 -92230.8672 0.0005 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.8851 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8591
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.615864 -4.881980 -1.327526
----------------------------------------
Max 1.386801
Res 0.350220 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.156032 constrained
Stress-tensor-Voigt (kbar): -21.09 -31.10 -13.49 -0.03 -0.73 0.93
(Free)E + p*V (eV/cell) -92189.3302
Target enthalpy (eV/cell) -92230.8675
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.462 0.216 1.978 1.979 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.268 0.504 0.211 1.977 1.983 1.972 1.978 1.971 0.008
0.003 0.002 0.004 0.008 0.235 0.179 0.234
4 11.221 0.487 0.204 1.980 1.974 1.972 1.984 1.971 0.007
0.006 0.003 0.003 0.009 0.236 0.169 0.216
5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.463 0.211 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.220
13 11.218 0.350 0.244 1.984 1.973 1.977 1.983 1.974 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.233 0.402 0.214 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.241 0.223
17 11.221 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.209 0.387 0.228 1.983 1.974 1.972 1.979 1.976 0.004
0.007 0.008 0.006 0.005 0.219 0.239 0.223
21 11.215 0.347 0.245 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.204 0.399 0.214 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.219
25 11.199 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.225
26 11.218 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.234 0.226 0.227
28 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.216 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.206 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.339 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.766 1.902 -0.053 1.698 1.819 1.661 -0.085 -0.129 -0.078
0.007 0.006 0.007 0.006 0.005
8 6.779 1.888 -0.048 1.707 1.844 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.792 1.854 -0.038 1.761 1.806 1.681 -0.100 -0.113 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.770 1.899 -0.054 1.708 1.867 1.617 -0.086 -0.135 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.852 1.660 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.007 0.005
12 6.776 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.053 1.727 1.733 1.816 -0.096 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.728 1.750 1.786 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.735 1.734 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.871 -0.048 1.731 1.748 1.761 -0.095 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.823 1.873 -0.052 1.724 1.741 1.815 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.795 1.872 -0.048 1.731 1.748 1.762 -0.095 -0.103 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.765 1.737 1.762 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.782 1.864 -0.041 1.755 1.715 1.761 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.044 1.765 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.045 1.772 1.727 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.753 1.753 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.749 1.782 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.561 1.690 0.009 0.134 0.390 0.122 0.012 0.016 0.013
0.009 0.047 0.052 0.046 0.019
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 926 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
1.00523473 0.66117649 0.37700091 1 1 Zn
0.50621601 0.66275279 0.37723968 1 2 Zn
1.02598909 0.32786479 0.37708796 1 3 Zn
0.46321028 0.32756818 0.37482350 1 4 Zn
1.00528050 0.99523705 0.37710941 1 5 Zn
0.50422783 0.99466510 0.38124848 1 6 Zn
0.68574781 0.65203278 0.39193297 2 7 O
0.18477296 0.66285891 0.38875519 2 8 O
0.65537599 0.32831482 0.38714661 2 9 O
0.21153282 0.32844884 0.38529362 2 10 O
0.68671291 0.99779527 0.39142668 2 11 O
0.18415344 0.99463137 0.38936817 2 12 O
0.23566091 0.15060262 0.35198530 1 13 Zn
0.43157443 0.14872366 0.34891928 2 14 O
0.73478305 0.82714810 0.35945303 1 15 Zn
0.92673976 0.82830714 0.35256930 2 16 O
0.23601464 0.82826933 0.35548261 1 17 Zn
0.43270398 0.83017282 0.35357332 2 18 O
0.73467296 0.49863008 0.35234901 1 19 Zn
0.93000224 0.48950283 0.35342518 2 20 O
0.23503093 0.50519060 0.35182049 1 21 Zn
0.43049618 0.50562607 0.34751077 2 22 O
0.73409245 0.15515095 0.35337605 1 23 Zn
0.93077130 0.16642798 0.35320419 2 24 O
0.49351990 0.15968895 0.28357421 1 25 Zn
0.98561629 0.82868345 0.28661862 1 26 Zn
0.48502751 0.82842670 0.28656240 1 27 Zn
0.98480543 0.49394799 0.28609520 1 28 Zn
0.49325670 0.49647864 0.28284142 1 29 Zn
0.98567212 0.16240954 0.28628295 1 30 Zn
0.17859516 0.16138723 0.28716133 2 31 O
0.68170091 0.82865931 0.29078364 2 32 O
0.18300423 0.82912065 0.28920293 2 33 O
0.68534610 0.49687795 0.28747490 2 34 O
0.17902848 0.49575250 0.28723415 2 35 O
0.68502034 0.16179814 0.28799309 2 36 O
0.23455198 0.99371300 0.25221631 1 37 Zn
0.43011720 0.99378573 0.25190499 2 38 O
0.73547623 0.66863621 0.25252763 1 39 Zn
0.92925167 0.66112974 0.25235096 2 40 O
0.23540926 0.66294560 0.25217991 1 41 Zn
0.43089822 0.66244039 0.25264723 2 42 O
0.73708511 0.32938083 0.25209959 1 43 Zn
0.93084032 0.32812678 0.25223067 2 44 O
0.23495545 0.32823797 0.25234979 1 45 Zn
0.43145176 0.32904050 0.25193750 2 46 O
0.73517723 0.99277917 0.25300871 1 47 Zn
0.92875661 0.99598578 0.25264110 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.69705689 0.36958734 0.44322401 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.0890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8640 -92230.6903 -92230.6987 0.0675 -3.5445
Dipole moment in unit cell = -0.0000 -0.0000 -1.9134 D
Electric field for dipole correction = 0.000000 0.000000 0.000922 Ry/Bohr/e
siesta: 2 -92231.3358 -92230.7134 -92230.7216 0.0970 -3.6334
Dipole moment in unit cell = 0.0000 0.0000 0.5584 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 3 -92230.8350 -92230.7193 -92230.7280 0.0364 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.5757 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e
siesta: 4 -92230.8337 -92230.7213 -92230.7297 0.0350 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.9508 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 5 -92230.8277 -92230.7613 -92230.7697 0.0116 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 1.0236 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000493 Ry/Bohr/e
siesta: 6 -92230.8255 -92230.7679 -92230.7763 0.0104 -3.5214
Dipole moment in unit cell = 0.0000 0.0000 0.8680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: 7 -92230.8247 -92230.8010 -92230.8093 0.0082 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.8808 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 8 -92230.8245 -92230.8024 -92230.8107 0.0084 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.8823 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 9 -92230.8229 -92230.8153 -92230.8236 0.0014 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.8629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 10 -92230.8228 -92230.8170 -92230.8254 0.0011 -3.5197
Dipole moment in unit cell = 0.0000 0.0000 0.8754 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 11 -92230.8227 -92230.8189 -92230.8273 0.0006 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.8723 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: 12 -92230.8227 -92230.8199 -92230.8283 0.0004 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.8735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8205
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.067190 -4.726907 -1.500103
----------------------------------------
Max 1.386927
Res 0.360714 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.394003 constrained
Stress-tensor-Voigt (kbar): -20.97 -30.68 -13.33 0.01 -0.79 0.81
(Free)E + p*V (eV/cell) -92189.7329
Target enthalpy (eV/cell) -92230.8289
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.478 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.215 0.458 0.218 1.978 1.979 1.974 1.976 1.972 0.006
0.004 0.002 0.003 0.008 0.238 0.178 0.220
3 11.281 0.518 0.207 1.977 1.983 1.973 1.978 1.971 0.008
0.003 0.002 0.004 0.008 0.234 0.179 0.235
4 11.216 0.487 0.199 1.980 1.975 1.972 1.984 1.972 0.007
0.006 0.003 0.003 0.009 0.236 0.166 0.217
5 11.227 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.226
6 11.203 0.459 0.211 1.980 1.978 1.976 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.175 0.220
13 11.220 0.352 0.243 1.984 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.245 0.244 0.224
15 11.232 0.404 0.212 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.240 0.222
17 11.221 0.377 0.224 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.213 0.386 0.231 1.983 1.975 1.971 1.979 1.976 0.004
0.007 0.008 0.006 0.006 0.219 0.240 0.224
21 11.216 0.347 0.244 1.984 1.973 1.976 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.245 0.224
23 11.211 0.409 0.209 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.219
25 11.203 0.382 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.225
26 11.227 0.417 0.201 1.982 1.975 1.977 1.981 1.976 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
27 11.213 0.404 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.234 0.226 0.227
28 11.214 0.399 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.190 0.358 0.232 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.226
30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
39 11.211 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.197 0.387 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
45 11.201 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.230 0.223
47 11.213 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.172 0.337 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.175 0.337 0.238 1.980 1.975 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.170 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.763 1.901 -0.052 1.695 1.815 1.664 -0.084 -0.126 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.707 1.841 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.798 1.855 -0.040 1.766 1.805 1.687 -0.102 -0.114 -0.088
0.007 0.004 0.007 0.006 0.005
10 6.765 1.900 -0.054 1.708 1.865 1.612 -0.085 -0.134 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.781 1.892 -0.049 1.695 1.855 1.662 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.775 1.891 -0.048 1.710 1.837 1.649 -0.085 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.822 1.876 -0.053 1.729 1.733 1.816 -0.096 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.051 1.730 1.749 1.785 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.735 1.734 1.794 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.789 1.871 -0.047 1.730 1.747 1.756 -0.094 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.726 1.740 1.813 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.792 1.872 -0.048 1.730 1.746 1.760 -0.094 -0.102 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.806 1.862 -0.044 1.766 1.737 1.762 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.754 1.716 1.761 -0.099 -0.100 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.042 1.761 1.728 1.756 -0.101 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.771 1.725 1.773 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.044 1.765 1.736 1.763 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.865 -0.046 1.771 1.728 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.813 1.860 -0.043 1.754 1.752 1.768 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.808 1.860 -0.042 1.754 1.743 1.768 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
42 6.816 1.859 -0.043 1.753 1.756 1.770 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.760 1.746 1.774 -0.102 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.811 1.859 -0.042 1.750 1.755 1.766 -0.099 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.808 1.860 -0.042 1.755 1.745 1.767 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.771 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.750 1.782 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.567 1.689 0.009 0.141 0.381 0.129 0.013 0.015 0.013
0.011 0.047 0.053 0.044 0.022
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 927 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
1.00508185 0.66120083 0.37694736 1 1 Zn
0.50639818 0.66259479 0.37745487 1 2 Zn
1.02578402 0.32789813 0.37683457 1 3 Zn
0.46315604 0.32765383 0.37449622 1 4 Zn
1.00516775 0.99512341 0.37698593 1 5 Zn
0.50531663 0.99462532 0.38051179 1 6 Zn
0.68634282 0.65307225 0.39193931 2 7 O
0.18470395 0.66227533 0.38867156 2 8 O
0.65916340 0.32807628 0.38699995 2 9 O
0.21025551 0.32823996 0.38526939 2 10 O
0.68701387 0.99858547 0.39135830 2 11 O
0.18459878 0.99483242 0.38923857 2 12 O
0.23573576 0.15128044 0.35216434 1 13 Zn
0.43186744 0.15030993 0.34843595 2 14 O
0.73476244 0.82741219 0.35922765 1 15 Zn
0.92708454 0.82813075 0.35233363 2 16 O
0.23577351 0.82848905 0.35569013 1 17 Zn
0.43187877 0.82976672 0.35318146 2 18 O
0.73569901 0.50017549 0.35237749 1 19 Zn
0.93090354 0.48881370 0.35334189 2 20 O
0.23526046 0.50479707 0.35211705 1 21 Zn
0.43090818 0.50451532 0.34798247 2 22 O
0.73533841 0.15400328 0.35300704 1 23 Zn
0.93085317 0.16724079 0.35325339 2 24 O
0.49290967 0.16092586 0.28318234 1 25 Zn
0.98562510 0.82842184 0.28633768 1 26 Zn
0.48543511 0.82902753 0.28662697 1 27 Zn
0.98476775 0.49456948 0.28610376 1 28 Zn
0.49312470 0.49657988 0.28294309 1 29 Zn
0.98509997 0.16186438 0.28618362 1 30 Zn
0.17888406 0.16141146 0.28722964 2 31 O
0.68140294 0.82872010 0.29112824 2 32 O
0.18164700 0.82870385 0.28901936 2 33 O
0.68567977 0.49581007 0.28781547 2 34 O
0.17887520 0.49558309 0.28719293 2 35 O
0.68511581 0.16265221 0.28822769 2 36 O
0.23512064 0.99411259 0.25232616 1 37 Zn
0.43087289 0.99414861 0.25196548 2 38 O
0.73540883 0.66725176 0.25261380 1 39 Zn
0.92969771 0.66174778 0.25256608 2 40 O
0.23533923 0.66256501 0.25231563 1 41 Zn
0.43126659 0.66389961 0.25225238 2 42 O
0.73677002 0.32868862 0.25195508 1 43 Zn
0.93055671 0.32822528 0.25238300 2 44 O
0.23487866 0.32833073 0.25229418 1 45 Zn
0.43075214 0.32925426 0.25212051 2 46 O
0.73522925 0.99296846 0.25297272 1 47 Zn
0.92950105 0.99513781 0.25263671 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.68828250 0.36291805 0.44442539 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.2427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000599 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8991 -92230.8978 -92230.9062 0.0677 -3.5062
Dipole moment in unit cell = -0.0000 -0.0000 -1.6423 D
Electric field for dipole correction = 0.000000 0.000000 0.000792 Ry/Bohr/e
siesta: 2 -92231.1974 -92230.7735 -92230.7819 0.1008 -3.6209
Dipole moment in unit cell = 0.0000 0.0000 0.6600 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 3 -92230.8714 -92230.8930 -92230.9017 0.0340 -3.5052
Dipole moment in unit cell = 0.0000 0.0000 0.6704 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 4 -92230.8699 -92230.8921 -92230.9005 0.0326 -3.5063
Dipole moment in unit cell = 0.0000 0.0000 0.8782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e
siesta: 5 -92230.8657 -92230.8711 -92230.8796 0.0123 -3.5277
Dipole moment in unit cell = 0.0000 0.0000 0.9486 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: 6 -92230.8636 -92230.8707 -92230.8791 0.0094 -3.5263
Dipole moment in unit cell = 0.0000 0.0000 0.8715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: 7 -92230.8629 -92230.8571 -92230.8654 0.0090 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8375 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 8 -92230.8626 -92230.8571 -92230.8655 0.0076 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.8929 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: 9 -92230.8612 -92230.8559 -92230.8643 0.0016 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.8763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 10 -92230.8611 -92230.8561 -92230.8645 0.0015 -3.5166
Dipole moment in unit cell = 0.0000 0.0000 0.8844 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 11 -92230.8609 -92230.8576 -92230.8659 0.0008 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.8880 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 12 -92230.8609 -92230.8582 -92230.8666 0.0006 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.8845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 13 -92230.8609 -92230.8590 -92230.8674 0.0003 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8599
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.622448 -4.885875 -1.323805
----------------------------------------
Max 1.386785
Res 0.350279 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.158818 constrained
Stress-tensor-Voigt (kbar): -21.09 -31.10 -13.50 -0.03 -0.73 0.92
(Free)E + p*V (eV/cell) -92189.3168
Target enthalpy (eV/cell) -92230.8683
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.462 0.216 1.978 1.979 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.268 0.504 0.211 1.977 1.983 1.972 1.978 1.971 0.008
0.003 0.002 0.004 0.008 0.235 0.179 0.234
4 11.221 0.487 0.204 1.980 1.974 1.972 1.984 1.971 0.007
0.006 0.003 0.003 0.009 0.236 0.169 0.216
5 11.229 0.477 0.209 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.463 0.211 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.220
13 11.218 0.350 0.244 1.984 1.973 1.977 1.983 1.974 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
15 11.232 0.402 0.214 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.241 0.223
17 11.221 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.210 0.387 0.228 1.983 1.974 1.972 1.979 1.976 0.004
0.007 0.008 0.006 0.005 0.219 0.239 0.223
21 11.215 0.347 0.245 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.204 0.399 0.214 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.219
25 11.199 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.225
26 11.218 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.234 0.226 0.227
28 11.212 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.211 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.216 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.206 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.218 0.415 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.339 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.766 1.902 -0.053 1.698 1.819 1.661 -0.085 -0.129 -0.078
0.007 0.005 0.007 0.006 0.005
8 6.779 1.888 -0.048 1.707 1.843 1.652 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.792 1.854 -0.038 1.761 1.806 1.681 -0.100 -0.113 -0.087
0.006 0.004 0.008 0.005 0.005
10 6.770 1.899 -0.054 1.708 1.867 1.617 -0.086 -0.135 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.852 1.660 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.007 0.005
12 6.776 1.890 -0.048 1.709 1.839 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.053 1.727 1.733 1.816 -0.096 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.728 1.750 1.786 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.735 1.734 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.871 -0.048 1.731 1.748 1.761 -0.095 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.823 1.873 -0.052 1.724 1.741 1.815 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.795 1.872 -0.048 1.731 1.748 1.762 -0.095 -0.103 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.765 1.737 1.762 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.782 1.864 -0.041 1.755 1.715 1.761 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.809 1.864 -0.045 1.772 1.725 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.044 1.765 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.045 1.772 1.727 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.753 1.753 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.758 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.813 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.100 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.772 1.751 1.783 -0.107 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.749 1.782 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.561 1.690 0.009 0.134 0.390 0.122 0.012 0.016 0.013
0.009 0.047 0.052 0.046 0.019
mulliken: Qtot = 867.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0181
* Maximum dynamic memory allocated = 929 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
1.00497721 0.66134304 0.37700584 1 1 Zn
0.50618832 0.66260580 0.37727160 1 2 Zn
1.02602068 0.32794479 0.37686689 1 3 Zn
0.46406805 0.32813632 0.37452963 1 4 Zn
1.00480617 0.99495405 0.37707918 1 5 Zn
0.50563855 0.99393501 0.38042773 1 6 Zn
0.68581200 0.65231981 0.39180686 2 7 O
0.18476118 0.66209619 0.38874284 2 8 O
0.65722662 0.32788192 0.38688824 2 9 O
0.21049325 0.32819711 0.38506323 2 10 O
0.68630006 0.99832405 0.39125836 2 11 O
0.18469170 0.99457377 0.38920292 2 12 O
0.23536975 0.15107913 0.35222461 1 13 Zn
0.43145361 0.15063580 0.34885632 2 14 O
0.73447533 0.82722999 0.35918027 1 15 Zn
0.92696649 0.82809424 0.35248105 2 16 O
0.23557870 0.82860921 0.35578167 1 17 Zn
0.43172534 0.82979475 0.35321759 2 18 O
0.73553661 0.49896445 0.35206043 1 19 Zn
0.92998906 0.48869852 0.35336821 2 20 O
0.23536436 0.50495130 0.35212843 1 21 Zn
0.43060605 0.50397232 0.34782434 2 22 O
0.73516712 0.15398696 0.35300851 1 23 Zn
0.93018183 0.16724719 0.35321442 2 24 O
0.49293426 0.16035152 0.28326975 1 25 Zn
0.98566883 0.82832873 0.28630421 1 26 Zn
0.48553788 0.82872839 0.28650815 1 27 Zn
0.98497089 0.49470490 0.28609724 1 28 Zn
0.49325839 0.49560096 0.28306994 1 29 Zn
0.98500319 0.16192962 0.28620844 1 30 Zn
0.17882299 0.16128330 0.28708213 2 31 O
0.68129718 0.82888633 0.29086795 2 32 O
0.18210648 0.82866528 0.28907304 2 33 O
0.68571557 0.49629061 0.28764724 2 34 O
0.17866091 0.49571600 0.28701709 2 35 O
0.68550262 0.16242552 0.28821376 2 36 O
0.23507009 0.99424332 0.25224291 1 37 Zn
0.43034526 0.99378017 0.25206824 2 38 O
0.73544227 0.66878885 0.25235592 1 39 Zn
0.92977188 0.66184367 0.25255897 2 40 O
0.23528695 0.66256648 0.25228095 1 41 Zn
0.43068460 0.66320375 0.25226984 2 42 O
0.73668058 0.32880030 0.25188748 1 43 Zn
0.93094505 0.32819921 0.25230989 2 44 O
0.23559051 0.32831325 0.25234156 1 45 Zn
0.43129590 0.32823152 0.25213599 2 46 O
0.73521152 0.99259394 0.25276248 1 47 Zn
0.92934759 0.99521258 0.25267000 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.69411606 0.36788264 0.44397893 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.7682 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8922 -92230.8724 -92230.8808 0.0401 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 2.0441 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000985 Ry/Bohr/e
siesta: 2 -92230.9581 -92230.8498 -92230.8581 0.0598 -3.5514
Dipole moment in unit cell = 0.0000 0.0000 1.1640 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: 3 -92230.8818 -92230.8737 -92230.8820 0.0173 -3.5181
Dipole moment in unit cell = 0.0000 0.0000 1.1470 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e
siesta: 4 -92230.8815 -92230.8738 -92230.8822 0.0169 -3.5173
Dipole moment in unit cell = 0.0000 0.0000 0.8618 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 5 -92230.8824 -92230.8737 -92230.8820 0.0136 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.9392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 6 -92230.8819 -92230.8735 -92230.8819 0.0144 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.9176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e
siesta: 7 -92230.8801 -92230.8749 -92230.8833 0.0050 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.9645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 8 -92230.8796 -92230.8754 -92230.8837 0.0031 -3.5130
Dipole moment in unit cell = 0.0000 0.0000 0.9126 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 9 -92230.8793 -92230.8763 -92230.8847 0.0008 -3.5105
Dipole moment in unit cell = 0.0000 0.0000 0.9104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e
siesta: 10 -92230.8792 -92230.8770 -92230.8853 0.0004 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.9136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8776
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.551173 -4.693411 -1.320001
----------------------------------------
Max 1.387492
Res 0.349655 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.200537 constrained
Stress-tensor-Voigt (kbar): -21.45 -31.10 -13.33 -0.01 -0.78 0.86
(Free)E + p*V (eV/cell) -92189.2250
Target enthalpy (eV/cell) -92230.8860
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.479 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.462 0.217 1.978 1.980 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.273 0.508 0.210 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.180 0.235
4 11.210 0.476 0.206 1.980 1.974 1.972 1.984 1.971 0.007
0.006 0.003 0.003 0.009 0.236 0.167 0.217
5 11.230 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.206 0.459 0.213 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.219
13 11.217 0.350 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.234 0.404 0.213 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.223
17 11.220 0.377 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.209 0.384 0.230 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.005 0.219 0.239 0.224
21 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.204 0.398 0.214 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.219
25 11.202 0.378 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.225
26 11.220 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.234 0.226 0.227
28 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.214 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.217 0.412 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.174 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.763 1.901 -0.052 1.696 1.816 1.661 -0.085 -0.127 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.707 1.843 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.789 1.853 -0.038 1.763 1.798 1.683 -0.101 -0.110 -0.087
0.007 0.004 0.007 0.005 0.005
10 6.770 1.899 -0.054 1.707 1.868 1.618 -0.085 -0.135 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.784 1.892 -0.050 1.699 1.854 1.661 -0.086 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.875 -0.052 1.726 1.735 1.815 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.812 1.872 -0.050 1.735 1.735 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.871 -0.047 1.732 1.748 1.758 -0.095 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.825 1.873 -0.053 1.727 1.741 1.815 -0.096 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.794 1.872 -0.048 1.732 1.748 1.760 -0.095 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.765 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.864 -0.041 1.756 1.715 1.761 -0.099 -0.100 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.790 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.809 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.865 -0.045 1.771 1.726 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.758 1.746 1.774 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.768 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.572 1.699 0.008 0.138 0.386 0.124 0.012 0.017 0.013
0.010 0.047 0.053 0.044 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 930 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
1.00480978 0.66157058 0.37709942 1 1 Zn
0.50585255 0.66262341 0.37697837 1 2 Zn
1.02639935 0.32801945 0.37691861 1 3 Zn
0.46552726 0.32890830 0.37458308 1 4 Zn
1.00422763 0.99468309 0.37722836 1 5 Zn
0.50615362 0.99283050 0.38029323 1 6 Zn
0.68496269 0.65111591 0.39159494 2 7 O
0.18485276 0.66180956 0.38885688 2 8 O
0.65412778 0.32757096 0.38670949 2 9 O
0.21087362 0.32812856 0.38473337 2 10 O
0.68515795 0.99790579 0.39109846 2 11 O
0.18484039 0.99415992 0.38914589 2 12 O
0.23478412 0.15075703 0.35232105 1 13 Zn
0.43079150 0.15115718 0.34952890 2 14 O
0.73401596 0.82693846 0.35910447 1 15 Zn
0.92677761 0.82803583 0.35271692 2 16 O
0.23526700 0.82880148 0.35592814 1 17 Zn
0.43147984 0.82983960 0.35327540 2 18 O
0.73527676 0.49702678 0.35155314 1 19 Zn
0.92852588 0.48851424 0.35341032 2 20 O
0.23553059 0.50519807 0.35214664 1 21 Zn
0.43012264 0.50310353 0.34757134 2 22 O
0.73489305 0.15396085 0.35301087 1 23 Zn
0.92910767 0.16725744 0.35315207 2 24 O
0.49297361 0.15943257 0.28340960 1 25 Zn
0.98573881 0.82817976 0.28625066 1 26 Zn
0.48570233 0.82824977 0.28631805 1 27 Zn
0.98529591 0.49492157 0.28608680 1 28 Zn
0.49347228 0.49403469 0.28327290 1 29 Zn
0.98484835 0.16203400 0.28624815 1 30 Zn
0.17872529 0.16107825 0.28684611 2 31 O
0.68112797 0.82915230 0.29045148 2 32 O
0.18284164 0.82860357 0.28915893 2 33 O
0.68577286 0.49705948 0.28737807 2 34 O
0.17831805 0.49592866 0.28673575 2 35 O
0.68612153 0.16206283 0.28819146 2 36 O
0.23498923 0.99445248 0.25210971 1 37 Zn
0.42950105 0.99319067 0.25223265 2 38 O
0.73549579 0.67124820 0.25194332 1 39 Zn
0.92989055 0.66199708 0.25254758 2 40 O
0.23520330 0.66256884 0.25222545 1 41 Zn
0.42975342 0.66209038 0.25229778 2 42 O
0.73653748 0.32897898 0.25177933 1 43 Zn
0.93156640 0.32815749 0.25219292 2 44 O
0.23672948 0.32828529 0.25241736 1 45 Zn
0.43216592 0.32659515 0.25216075 2 46 O
0.73518316 0.99199471 0.25242610 1 47 Zn
0.92910206 0.99533222 0.25272326 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.70344976 0.37582597 0.44326459 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8298 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8741 -92230.8121 -92230.8205 0.0574 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 1.5593 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e
siesta: 2 -92230.9517 -92230.7941 -92230.8024 0.0882 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 1.1350 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e
siesta: 3 -92230.8498 -92230.8232 -92230.8316 0.0150 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 1.0895 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e
siesta: 4 -92230.8505 -92230.8243 -92230.8326 0.0131 -3.4996
Dipole moment in unit cell = 0.0000 0.0000 0.8616 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 5 -92230.8488 -92230.8286 -92230.8370 0.0130 -3.4961
Dipole moment in unit cell = 0.0000 0.0000 1.0756 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000518 Ry/Bohr/e
siesta: 6 -92230.8468 -92230.8318 -92230.8402 0.0106 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 1.0013 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 7 -92230.8468 -92230.8352 -92230.8435 0.0070 -3.5048
Dipole moment in unit cell = 0.0000 0.0000 0.9625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 8 -92230.8455 -92230.8394 -92230.8478 0.0015 -3.5026
Dipole moment in unit cell = 0.0000 0.0000 0.9543 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 9 -92230.8454 -92230.8397 -92230.8480 0.0013 -3.5022
Dipole moment in unit cell = 0.0000 0.0000 0.9610 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: 10 -92230.8454 -92230.8423 -92230.8507 0.0006 -3.5038
Dipole moment in unit cell = 0.0000 0.0000 0.9579 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: 11 -92230.8454 -92230.8425 -92230.8508 0.0004 -3.5036
Dipole moment in unit cell = 0.0000 0.0000 0.9591 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8438
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.432366 -4.600704 -1.123852
----------------------------------------
Max 1.388847
Res 0.362265 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.695975 constrained
Stress-tensor-Voigt (kbar): -22.06 -31.05 -13.00 0.07 -0.77 0.78
(Free)E + p*V (eV/cell) -92189.0337
Target enthalpy (eV/cell) -92230.8521
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.235 0.483 0.207 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.462 0.217 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.238 0.178 0.220
3 11.282 0.514 0.209 1.977 1.984 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.181 0.236
4 11.193 0.456 0.211 1.979 1.974 1.971 1.984 1.971 0.008
0.006 0.002 0.003 0.009 0.236 0.167 0.217
5 11.232 0.483 0.207 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.177 0.226
6 11.201 0.452 0.216 1.979 1.979 1.974 1.977 1.971 0.006
0.004 0.002 0.003 0.008 0.232 0.177 0.219
13 11.216 0.349 0.243 1.984 1.972 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.244 0.225
15 11.235 0.407 0.212 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.239 0.223
17 11.218 0.374 0.225 1.983 1.973 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.209 0.378 0.235 1.983 1.975 1.970 1.979 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.240 0.226
21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
23 11.203 0.396 0.215 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.220
25 11.206 0.383 0.220 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.226
26 11.224 0.411 0.204 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.230
27 11.212 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.226 0.226
28 11.212 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.226
30 11.210 0.394 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
39 11.212 0.404 0.205 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.226 0.233 0.227
41 11.202 0.397 0.205 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.200 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.227
45 11.200 0.402 0.203 1.982 1.976 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.215 0.406 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.229
49 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.151 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.757 1.901 -0.052 1.694 1.810 1.661 -0.085 -0.124 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.780 1.849 -0.036 1.767 1.781 1.683 -0.102 -0.105 -0.086
0.007 0.004 0.007 0.006 0.005
10 6.770 1.899 -0.054 1.706 1.869 1.618 -0.085 -0.135 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.787 1.891 -0.050 1.700 1.855 1.663 -0.086 -0.140 -0.078
0.007 0.006 0.006 0.007 0.005
12 6.777 1.890 -0.048 1.707 1.841 1.652 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.819 1.874 -0.051 1.724 1.737 1.813 -0.095 -0.102 -0.116
0.009 0.006 0.006 0.008 0.006
16 6.811 1.873 -0.051 1.726 1.751 1.785 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.813 1.873 -0.050 1.733 1.737 1.793 -0.094 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.788 1.871 -0.047 1.732 1.748 1.752 -0.095 -0.103 -0.102
0.007 0.006 0.005 0.008 0.007
22 6.828 1.873 -0.053 1.731 1.742 1.816 -0.097 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.792 1.872 -0.048 1.733 1.747 1.757 -0.095 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.737 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.786 1.864 -0.042 1.758 1.716 1.762 -0.099 -0.101 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.789 1.862 -0.041 1.760 1.727 1.754 -0.101 -0.101 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.808 1.864 -0.045 1.773 1.723 1.769 -0.107 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.765 1.740 1.759 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.807 1.865 -0.045 1.770 1.725 1.771 -0.105 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.754 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.812 1.859 -0.042 1.753 1.753 1.766 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.758 1.744 1.775 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.044 1.752 1.758 1.769 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.809 1.860 -0.043 1.755 1.745 1.768 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.768 1.757 1.781 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.770 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.593 1.715 0.007 0.144 0.377 0.132 0.012 0.018 0.012
0.012 0.046 0.053 0.042 0.024
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 931 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
1.00495978 0.66136673 0.37701559 1 1 Zn
0.50615336 0.66260763 0.37724107 1 2 Zn
1.02606011 0.32795256 0.37687228 1 3 Zn
0.46421998 0.32821669 0.37453520 1 4 Zn
1.00474594 0.99492584 0.37709471 1 5 Zn
0.50569218 0.99382001 0.38041372 1 6 Zn
0.68572358 0.65219447 0.39178479 2 7 O
0.18477072 0.66206635 0.38875471 2 8 O
0.65690399 0.32784955 0.38686963 2 9 O
0.21053285 0.32818998 0.38502889 2 10 O
0.68618115 0.99828051 0.39124171 2 11 O
0.18470719 0.99453068 0.38919699 2 12 O
0.23530877 0.15104559 0.35223465 1 13 Zn
0.43138468 0.15069008 0.34892634 2 14 O
0.73442750 0.82719964 0.35917238 1 15 Zn
0.92694683 0.82808816 0.35250561 2 16 O
0.23554625 0.82862923 0.35579692 1 17 Zn
0.43169978 0.82979942 0.35322361 2 18 O
0.73550955 0.49876271 0.35200762 1 19 Zn
0.92983672 0.48867934 0.35337259 2 20 O
0.23538166 0.50497700 0.35213032 1 21 Zn
0.43055572 0.50388187 0.34779800 2 22 O
0.73513858 0.15398424 0.35300876 1 23 Zn
0.93006999 0.16724826 0.35320793 2 24 O
0.49293836 0.16025585 0.28328431 1 25 Zn
0.98567612 0.82831322 0.28629863 1 26 Zn
0.48555501 0.82867856 0.28648836 1 27 Zn
0.98500473 0.49472746 0.28609615 1 28 Zn
0.49328066 0.49543789 0.28309107 1 29 Zn
0.98498707 0.16194048 0.28621257 1 30 Zn
0.17881282 0.16126195 0.28705756 2 31 O
0.68127957 0.82891402 0.29082459 2 32 O
0.18218302 0.82865886 0.28908199 2 33 O
0.68572154 0.49637066 0.28761921 2 34 O
0.17862521 0.49573814 0.28698780 2 35 O
0.68556706 0.16238776 0.28821144 2 36 O
0.23506168 0.99426510 0.25222904 1 37 Zn
0.43025737 0.99371880 0.25208535 2 38 O
0.73544784 0.66904490 0.25231297 1 39 Zn
0.92978423 0.66185964 0.25255778 2 40 O
0.23527824 0.66256673 0.25227517 1 41 Zn
0.43058765 0.66308783 0.25227275 2 42 O
0.73666569 0.32881890 0.25187622 1 43 Zn
0.93100974 0.32819486 0.25229771 2 44 O
0.23570910 0.32831034 0.25234945 1 45 Zn
0.43138648 0.32806115 0.25213856 2 46 O
0.73520857 0.99253156 0.25272746 1 47 Zn
0.92932203 0.99522504 0.25267554 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.69508783 0.36870964 0.44390456 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.5052 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000725 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9118 -92230.8382 -92230.8465 0.0521 -3.5149
Dipole moment in unit cell = -0.0000 -0.0000 -3.8905 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 2 -92231.7572 -92230.7287 -92230.7370 0.0858 -3.8671
Dipole moment in unit cell = 0.0000 0.0000 0.7326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 3 -92230.8899 -92230.8468 -92230.8554 0.0314 -3.4976
Dipole moment in unit cell = 0.0000 0.0000 0.7896 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e
siesta: 4 -92230.8892 -92230.8469 -92230.8554 0.0319 -3.4985
Dipole moment in unit cell = 0.0000 0.0000 0.6550 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: 5 -92230.8853 -92230.8572 -92230.8656 0.0124 -3.5129
Dipole moment in unit cell = 0.0000 0.0000 1.0318 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e
siesta: 6 -92230.8840 -92230.8595 -92230.8679 0.0134 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 1.0689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e
siesta: 7 -92230.8831 -92230.8604 -92230.8688 0.0112 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 0.8953 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 8 -92230.8811 -92230.8701 -92230.8784 0.0073 -3.5073
Dipole moment in unit cell = 0.0000 0.0000 0.8851 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: 9 -92230.8806 -92230.8714 -92230.8797 0.0055 -3.5075
Dipole moment in unit cell = 0.0000 0.0000 0.9235 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 10 -92230.8798 -92230.8748 -92230.8832 0.0011 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.9183 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 11 -92230.8798 -92230.8765 -92230.8849 0.0005 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.9191 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 12 -92230.8798 -92230.8770 -92230.8853 0.0005 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.9182 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 13 -92230.8797 -92230.8783 -92230.8867 0.0002 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.9206 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8783
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.529648 -4.691108 -1.283736
----------------------------------------
Max 1.387656
Res 0.350125 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.245185 constrained
Stress-tensor-Voigt (kbar): -21.51 -31.11 -13.29 0.00 -0.77 0.84
(Free)E + p*V (eV/cell) -92189.1982
Target enthalpy (eV/cell) -92230.8867
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.218 0.462 0.217 1.978 1.980 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.220
3 11.274 0.509 0.210 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.180 0.235
4 11.208 0.474 0.206 1.980 1.974 1.972 1.984 1.971 0.007
0.006 0.003 0.003 0.009 0.236 0.167 0.217
5 11.231 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.205 0.458 0.213 1.980 1.979 1.975 1.977 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.176 0.219
13 11.217 0.350 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.234 0.404 0.213 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.240 0.223
17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.221
19 11.210 0.384 0.231 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.005 0.219 0.239 0.224
21 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.204 0.398 0.214 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.219
25 11.202 0.379 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.225
26 11.220 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.211 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.234 0.226 0.226
28 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.196 0.367 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
30 11.211 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.204 0.401 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.198 0.387 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.217 0.411 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.228
49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.174 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.762 1.901 -0.052 1.696 1.815 1.661 -0.085 -0.127 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.707 1.843 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.788 1.852 -0.038 1.764 1.796 1.683 -0.101 -0.110 -0.087
0.007 0.004 0.007 0.005 0.005
10 6.770 1.899 -0.054 1.707 1.868 1.618 -0.085 -0.135 -0.078
0.008 0.005 0.006 0.006 0.005
11 6.784 1.892 -0.050 1.699 1.854 1.661 -0.086 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.875 -0.052 1.726 1.735 1.815 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.051 1.727 1.750 1.786 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.812 1.873 -0.050 1.734 1.736 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.871 -0.047 1.732 1.748 1.757 -0.095 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.825 1.873 -0.053 1.727 1.741 1.815 -0.096 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.794 1.872 -0.048 1.732 1.748 1.760 -0.095 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.765 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.864 -0.041 1.756 1.715 1.761 -0.099 -0.100 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.790 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.809 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.765 1.738 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.771 1.726 1.771 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.745 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.758 1.746 1.774 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.750 1.758 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.768 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.573 1.700 0.008 0.139 0.385 0.125 0.012 0.017 0.012
0.010 0.047 0.053 0.044 0.021
mulliken: Qtot = 867.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0211
* Maximum dynamic memory allocated = 932 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
1.00483942 0.66094149 0.37704307 1 1 Zn
0.50559057 0.66212724 0.37701024 1 2 Zn
1.02584950 0.32806389 0.37674626 1 3 Zn
0.46436754 0.32806430 0.37445784 1 4 Zn
1.00475358 0.99517611 0.37714845 1 5 Zn
0.50526960 0.99380937 0.37997719 1 6 Zn
0.68550485 0.65103826 0.39151992 2 7 O
0.18458745 0.66161729 0.38884745 2 8 O
0.65653231 0.32786516 0.38725892 2 9 O
0.21009091 0.32816154 0.38470176 2 10 O
0.68633290 0.99806912 0.39108378 2 11 O
0.18432135 0.99439461 0.38916845 2 12 O
0.23539320 0.15119737 0.35220320 1 13 Zn
0.43097347 0.15139274 0.34923638 2 14 O
0.73437914 0.82690762 0.35905387 1 15 Zn
0.92661757 0.82789543 0.35254444 2 16 O
0.23548557 0.82851210 0.35587289 1 17 Zn
0.43095380 0.82931824 0.35297257 2 18 O
0.73544998 0.49697539 0.35177965 1 19 Zn
0.92921410 0.48818222 0.35342951 2 20 O
0.23537422 0.50492692 0.35212806 1 21 Zn
0.43024613 0.50351778 0.34777288 2 22 O
0.73524589 0.15337913 0.35290276 1 23 Zn
0.92938951 0.16763491 0.35326849 2 24 O
0.49284230 0.15984011 0.28343035 1 25 Zn
0.98604958 0.82830222 0.28621891 1 26 Zn
0.48542472 0.82828832 0.28644442 1 27 Zn
0.98485818 0.49495463 0.28607174 1 28 Zn
0.49341250 0.49481630 0.28305253 1 29 Zn
0.98467040 0.16182032 0.28618492 1 30 Zn
0.17883047 0.16120423 0.28696030 2 31 O
0.68086618 0.82935355 0.29071032 2 32 O
0.18201827 0.82851004 0.28908355 2 33 O
0.68598042 0.49687825 0.28731408 2 34 O
0.17841873 0.49569633 0.28682776 2 35 O
0.68592766 0.16239991 0.28822094 2 36 O
0.23509662 0.99432086 0.25223374 1 37 Zn
0.43004564 0.99337201 0.25216878 2 38 O
0.73555959 0.67072503 0.25205846 1 39 Zn
0.93000170 0.66229705 0.25262574 2 40 O
0.23510490 0.66251450 0.25228789 1 41 Zn
0.43028144 0.66239457 0.25218534 2 42 O
0.73671546 0.32865539 0.25181328 1 43 Zn
0.93118950 0.32834429 0.25230478 2 44 O
0.23578694 0.32832449 0.25235763 1 45 Zn
0.43198099 0.32682812 0.25222622 2 46 O
0.73531158 0.99253499 0.25233480 1 47 Zn
0.92947994 0.99479109 0.25270747 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.70182738 0.37483843 0.44303485 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.3707 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000179 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9196 -92230.9609 -92230.9693 0.0360 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 5.3630 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002585 Ry/Bohr/e
siesta: 2 -92231.4717 -92230.7753 -92230.7838 0.0986 -3.7529
Dipole moment in unit cell = 0.0000 0.0000 1.0798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000520 Ry/Bohr/e
siesta: 3 -92230.9073 -92230.9499 -92230.9667 0.0232 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.9949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: 4 -92230.9067 -92230.9511 -92230.9594 0.0242 -3.5245
Dipole moment in unit cell = 0.0000 0.0000 0.9450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: 5 -92230.9030 -92230.9310 -92230.9393 0.0113 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.8666 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: 6 -92230.9048 -92230.9182 -92230.9266 0.0088 -3.4980
Dipole moment in unit cell = 0.0000 0.0000 0.9477 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: 7 -92230.9031 -92230.9058 -92230.9142 0.0075 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.8766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 8 -92230.9030 -92230.9042 -92230.9126 0.0063 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.8633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 9 -92230.9025 -92230.9010 -92230.9094 0.0015 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.8498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 10 -92230.9026 -92230.9008 -92230.9092 0.0006 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.8585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 11 -92230.9025 -92230.9012 -92230.9096 0.0004 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.8574 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9012
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.571741 -4.525098 -0.892628
----------------------------------------
Max 1.387542
Res 0.348891 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.229479 constrained
Stress-tensor-Voigt (kbar): -21.71 -31.26 -13.50 0.02 -0.80 0.74
(Free)E + p*V (eV/cell) -92188.8701
Target enthalpy (eV/cell) -92230.9096
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.217 0.462 0.216 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.272 0.503 0.213 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.181 0.236
4 11.200 0.466 0.208 1.979 1.974 1.972 1.984 1.971 0.007
0.006 0.002 0.003 0.009 0.235 0.166 0.217
5 11.231 0.481 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.205 0.459 0.213 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.175 0.220
13 11.216 0.348 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
15 11.234 0.405 0.212 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.240 0.223
17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.210 0.380 0.234 1.983 1.975 1.970 1.979 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.240 0.225
21 11.214 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
23 11.203 0.395 0.216 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.220
25 11.203 0.379 0.222 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.219 0.403 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.226 0.227
28 11.211 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.198 0.370 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.227
30 11.212 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.227
41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.198 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.201 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.217 0.410 0.202 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.174 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
50 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.229 0.224
54 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.757 1.901 -0.052 1.694 1.811 1.660 -0.084 -0.124 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.789 1.852 -0.038 1.765 1.794 1.685 -0.102 -0.110 -0.087
0.007 0.004 0.007 0.006 0.005
10 6.773 1.898 -0.053 1.707 1.869 1.620 -0.086 -0.135 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.782 1.892 -0.050 1.698 1.854 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.840 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.824 1.874 -0.053 1.725 1.739 1.816 -0.095 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.810 1.872 -0.050 1.726 1.751 1.784 -0.096 -0.103 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.735 1.737 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.871 -0.047 1.733 1.749 1.755 -0.095 -0.104 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.827 1.873 -0.053 1.728 1.743 1.815 -0.096 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.794 1.872 -0.048 1.733 1.749 1.758 -0.095 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.864 -0.041 1.757 1.715 1.761 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.729 1.754 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.807 1.864 -0.045 1.772 1.724 1.769 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.808 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.753 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.746 1.775 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.750 1.757 1.769 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.581 1.696 0.008 0.145 0.381 0.132 0.013 0.015 0.013
0.012 0.047 0.053 0.043 0.024
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 933 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
1.00466772 0.66033480 0.37708229 1 1 Zn
0.50478762 0.66144186 0.37668091 1 2 Zn
1.02554902 0.32822273 0.37656647 1 3 Zn
0.46457808 0.32784688 0.37434749 1 4 Zn
1.00476449 0.99553316 0.37722512 1 5 Zn
0.50466671 0.99379420 0.37935439 1 6 Zn
0.68519278 0.64938869 0.39114201 2 7 O
0.18432598 0.66097662 0.38897975 2 8 O
0.65600202 0.32788744 0.38781432 2 9 O
0.20946039 0.32812097 0.38423505 2 10 O
0.68654941 0.99776753 0.39085846 2 11 O
0.18377086 0.99420048 0.38912773 2 12 O
0.23551366 0.15141392 0.35215831 1 13 Zn
0.43038680 0.15239523 0.34967872 2 14 O
0.73431015 0.82649101 0.35888478 1 15 Zn
0.92614782 0.82762045 0.35259984 2 16 O
0.23539900 0.82834498 0.35598128 1 17 Zn
0.42988950 0.82863175 0.35261442 2 18 O
0.73536498 0.49442541 0.35145441 1 19 Zn
0.92832581 0.48747297 0.35351071 2 20 O
0.23536359 0.50485548 0.35212483 1 21 Zn
0.42980443 0.50299832 0.34773705 2 22 O
0.73539899 0.15251581 0.35275154 1 23 Zn
0.92841867 0.16818656 0.35335488 2 24 O
0.49270526 0.15924699 0.28363871 1 25 Zn
0.98658240 0.82828651 0.28610517 1 26 Zn
0.48523885 0.82773155 0.28638173 1 27 Zn
0.98464909 0.49527875 0.28603692 1 28 Zn
0.49360061 0.49392947 0.28299753 1 29 Zn
0.98421860 0.16164887 0.28614548 1 30 Zn
0.17885565 0.16112188 0.28682155 2 31 O
0.68027641 0.82998062 0.29054729 2 32 O
0.18178322 0.82829772 0.28908579 2 33 O
0.68634977 0.49760244 0.28687875 2 34 O
0.17812415 0.49563669 0.28659944 2 35 O
0.68644213 0.16241725 0.28823450 2 36 O
0.23514646 0.99440041 0.25224045 1 37 Zn
0.42974357 0.99287723 0.25228779 2 38 O
0.73571903 0.67312207 0.25169535 1 39 Zn
0.93031197 0.66292110 0.25272269 2 40 O
0.23485759 0.66243999 0.25230604 1 41 Zn
0.42984457 0.66140549 0.25206062 2 42 O
0.73678647 0.32842211 0.25172348 1 43 Zn
0.93144596 0.32855747 0.25231487 2 44 O
0.23589799 0.32834467 0.25236930 1 45 Zn
0.43282919 0.32506894 0.25235129 2 46 O
0.73545855 0.99253989 0.25177458 1 47 Zn
0.92970523 0.99417197 0.25275302 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.71144277 0.38358243 0.44179403 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.1475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000071 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9186 -92230.9465 -92230.9549 0.0496 -3.5308
Dipole moment in unit cell = 0.0000 0.0000 6.5441 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003154 Ry/Bohr/e
siesta: 2 -92231.9778 -92230.6831 -92230.6916 0.2717 -3.7100
Dipole moment in unit cell = 0.0000 0.0000 0.6821 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 3 -92230.8987 -92230.9398 -92230.9561 0.0386 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 0.8770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000423 Ry/Bohr/e
siesta: 4 -92230.8964 -92230.9360 -92230.9444 0.0337 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 1.0374 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000500 Ry/Bohr/e
siesta: 5 -92230.8914 -92230.9198 -92230.9282 0.0186 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.8183 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 6 -92230.8942 -92230.8959 -92230.9043 0.0152 -3.4943
Dipole moment in unit cell = 0.0000 0.0000 0.8991 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: 7 -92230.8908 -92230.8895 -92230.8980 0.0131 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.8080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 8 -92230.8898 -92230.8843 -92230.8927 0.0088 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.8324 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 9 -92230.8888 -92230.8831 -92230.8915 0.0032 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.7703 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 10 -92230.8887 -92230.8834 -92230.8918 0.0009 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.7742 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 11 -92230.8886 -92230.8851 -92230.8935 0.0006 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.7823 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 12 -92230.8885 -92230.8853 -92230.8937 0.0007 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.7825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 13 -92230.8885 -92230.8867 -92230.8952 0.0002 -3.5164
Dipole moment in unit cell = 0.0000 0.0000 0.7838 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8868
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.765125 -4.245529 -0.200475
----------------------------------------
Max 1.387551
Res 0.355543 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.456748 constrained
Stress-tensor-Voigt (kbar): -21.89 -31.50 -13.68 0.05 -0.84 0.64
(Free)E + p*V (eV/cell) -92188.4710
Target enthalpy (eV/cell) -92230.8952
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.233 0.480 0.209 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.178 0.227
2 11.215 0.461 0.216 1.978 1.979 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.177 0.220
3 11.269 0.496 0.216 1.977 1.983 1.972 1.977 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.182 0.237
4 11.188 0.456 0.210 1.979 1.974 1.972 1.984 1.971 0.007
0.006 0.002 0.003 0.009 0.233 0.164 0.217
5 11.231 0.481 0.207 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.178 0.225
6 11.206 0.461 0.212 1.979 1.979 1.975 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.214 0.346 0.245 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.224
15 11.234 0.406 0.212 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.239 0.224
17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.211 0.375 0.239 1.983 1.975 1.969 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.240 0.226
21 11.214 0.344 0.246 1.983 1.972 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
23 11.202 0.391 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.220 0.237 0.220
25 11.204 0.380 0.222 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.216 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.200 0.373 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.227
30 11.214 0.399 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.227
37 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
39 11.213 0.406 0.204 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.232 0.227
41 11.202 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.199 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.227
45 11.201 0.403 0.202 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.217 0.408 0.204 1.984 1.975 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.175 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.223
50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.223
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.174 0.333 0.241 1.980 1.975 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.751 1.899 -0.051 1.691 1.805 1.659 -0.084 -0.120 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.707 1.841 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.851 -0.037 1.767 1.785 1.687 -0.102 -0.108 -0.087
0.007 0.004 0.006 0.006 0.005
10 6.776 1.896 -0.053 1.706 1.871 1.624 -0.086 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.780 1.892 -0.049 1.695 1.853 1.660 -0.084 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
12 6.778 1.889 -0.048 1.709 1.841 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.829 1.874 -0.053 1.725 1.745 1.817 -0.094 -0.104 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.807 1.872 -0.050 1.725 1.751 1.782 -0.096 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.736 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.870 -0.047 1.734 1.749 1.753 -0.095 -0.104 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.829 1.873 -0.053 1.728 1.745 1.816 -0.096 -0.104 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.794 1.871 -0.047 1.734 1.750 1.757 -0.096 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.763 1.737 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.041 1.759 1.714 1.760 -0.100 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.761 1.730 1.754 -0.102 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.804 1.864 -0.044 1.770 1.723 1.767 -0.106 -0.098 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.807 1.864 -0.045 1.772 1.722 1.771 -0.106 -0.100 -0.106
0.007 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.755 1.753 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.755 1.745 1.772 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.812 1.859 -0.042 1.753 1.753 1.767 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.756 1.745 1.776 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.756 1.771 -0.099 -0.104 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.859 -0.046 1.771 1.751 1.785 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.834 1.859 -0.046 1.772 1.748 1.785 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.108 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.597 1.692 0.008 0.154 0.374 0.144 0.015 0.013 0.014
0.015 0.047 0.053 0.042 0.027
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 935 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
1.00479600 0.66078806 0.37705299 1 1 Zn
0.50538750 0.66195391 0.37692695 1 2 Zn
1.02577351 0.32810406 0.37670079 1 3 Zn
0.46442079 0.32800932 0.37442993 1 4 Zn
1.00475634 0.99526640 0.37716784 1 5 Zn
0.50511713 0.99380554 0.37981969 1 6 Zn
0.68542592 0.65062109 0.39142434 2 7 O
0.18452133 0.66145527 0.38888091 2 8 O
0.65639820 0.32787079 0.38739937 2 9 O
0.20993145 0.32815128 0.38458373 2 10 O
0.68638766 0.99799285 0.39102679 2 11 O
0.18418213 0.99434552 0.38915815 2 12 O
0.23542367 0.15125214 0.35219185 1 13 Zn
0.43082510 0.15164627 0.34934825 2 14 O
0.73436170 0.82680226 0.35901110 1 15 Zn
0.92649877 0.82782589 0.35255845 2 16 O
0.23546368 0.82846983 0.35590030 1 17 Zn
0.43068464 0.82914463 0.35288200 2 18 O
0.73542848 0.49633051 0.35169740 1 19 Zn
0.92898946 0.48800285 0.35345005 2 20 O
0.23537153 0.50490886 0.35212724 1 21 Zn
0.43013443 0.50338641 0.34776382 2 22 O
0.73528461 0.15316080 0.35286452 1 23 Zn
0.92914399 0.16777442 0.35329034 2 24 O
0.49280764 0.15969011 0.28348304 1 25 Zn
0.98618433 0.82829825 0.28619014 1 26 Zn
0.48537772 0.82814751 0.28642857 1 27 Zn
0.98480530 0.49503660 0.28606294 1 28 Zn
0.49346007 0.49459202 0.28303862 1 29 Zn
0.98455614 0.16177696 0.28617495 1 30 Zn
0.17883684 0.16118340 0.28692521 2 31 O
0.68071703 0.82951213 0.29066909 2 32 O
0.18195883 0.82845635 0.28908412 2 33 O
0.68607383 0.49706140 0.28720399 2 34 O
0.17834423 0.49568125 0.28677002 2 35 O
0.68605777 0.16240429 0.28822437 2 36 O
0.23510922 0.99434098 0.25223544 1 37 Zn
0.42996925 0.99324688 0.25219888 2 38 O
0.73559992 0.67133123 0.25196663 1 39 Zn
0.93008017 0.66245487 0.25265026 2 40 O
0.23504236 0.66249566 0.25229248 1 41 Zn
0.43017096 0.66214443 0.25215380 2 42 O
0.73673342 0.32859639 0.25179057 1 43 Zn
0.93125436 0.32839820 0.25230733 2 44 O
0.23581502 0.32832959 0.25236058 1 45 Zn
0.43219550 0.32638323 0.25225785 2 46 O
0.73534875 0.99253623 0.25219312 1 47 Zn
0.92953691 0.99463452 0.25271899 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.70425909 0.37704977 0.44272105 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 1.6512 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9341 -92230.8092 -92230.8176 0.0383 -3.5233
Dipole moment in unit cell = -0.0000 -0.0000 -5.9616 D
Electric field for dipole correction = 0.000000 0.000000 0.002873 Ry/Bohr/e
siesta: 2 -92232.3838 -92230.6593 -92230.6675 0.0817 -4.1412
Dipole moment in unit cell = 0.0000 0.0000 0.6446 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 3 -92230.9109 -92230.8240 -92230.8326 0.0249 -3.4999
Dipole moment in unit cell = 0.0000 0.0000 0.8000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 4 -92230.9096 -92230.8233 -92230.8318 0.0264 -3.5014
Dipole moment in unit cell = 0.0000 0.0000 0.4138 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: 5 -92230.9134 -92230.8385 -92230.8470 0.0158 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 0.8594 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 6 -92230.9076 -92230.8701 -92230.8786 0.0094 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.9080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e
siesta: 7 -92230.9067 -92230.8738 -92230.8822 0.0085 -3.5317
Dipole moment in unit cell = 0.0000 0.0000 0.8042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: 8 -92230.9052 -92230.8923 -92230.9007 0.0074 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8261 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 9 -92230.9048 -92230.8951 -92230.9035 0.0051 -3.5135
Dipole moment in unit cell = 0.0000 0.0000 0.8447 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 10 -92230.9045 -92230.9007 -92230.9091 0.0009 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8395 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 11 -92230.9044 -92230.9025 -92230.9109 0.0005 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.8387 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9026
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.616868 -4.483231 -0.742822
----------------------------------------
Max 1.387793
Res 0.349680 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.230835 constrained
Stress-tensor-Voigt (kbar): -21.76 -31.31 -13.54 0.02 -0.82 0.72
(Free)E + p*V (eV/cell) -92188.7738
Target enthalpy (eV/cell) -92230.9110
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.480 0.208 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.217 0.462 0.216 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.272 0.501 0.213 1.977 1.983 1.972 1.978 1.970 0.008
0.003 0.002 0.004 0.008 0.235 0.181 0.236
4 11.196 0.463 0.208 1.979 1.974 1.972 1.984 1.971 0.007
0.006 0.002 0.003 0.009 0.234 0.165 0.217
5 11.231 0.481 0.207 1.979 1.982 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.205 0.460 0.212 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.175 0.220
13 11.215 0.347 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
15 11.234 0.406 0.212 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.236 0.239 0.223
17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.211 0.379 0.235 1.983 1.975 1.970 1.979 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.240 0.225
21 11.214 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.224
23 11.203 0.394 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.220
25 11.203 0.379 0.222 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.218 0.401 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.211 0.395 0.211 1.982 1.973 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.227
30 11.212 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.203 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.232 0.227
41 11.203 0.399 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.198 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.227
45 11.201 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.217 0.409 0.202 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.174 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.170 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.224
53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.229 0.224
54 11.174 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.756 1.901 -0.052 1.693 1.810 1.660 -0.084 -0.123 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.707 1.842 1.651 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.788 1.852 -0.038 1.766 1.793 1.686 -0.102 -0.109 -0.087
0.007 0.004 0.007 0.006 0.005
10 6.773 1.897 -0.053 1.707 1.870 1.621 -0.086 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.782 1.892 -0.050 1.697 1.853 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.777 1.890 -0.048 1.708 1.840 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.825 1.875 -0.053 1.725 1.741 1.816 -0.095 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.726 1.751 1.783 -0.096 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.735 1.738 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.871 -0.047 1.733 1.749 1.755 -0.095 -0.104 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.828 1.873 -0.053 1.728 1.743 1.816 -0.096 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.794 1.871 -0.048 1.733 1.749 1.758 -0.096 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.737 1.762 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.864 -0.041 1.758 1.715 1.761 -0.100 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.761 1.729 1.754 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.806 1.864 -0.044 1.771 1.724 1.768 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.808 1.864 -0.045 1.772 1.724 1.771 -0.106 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.753 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.812 1.859 -0.043 1.753 1.753 1.768 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.745 1.775 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.750 1.757 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.755 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.858 -0.046 1.771 1.749 1.784 -0.106 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.584 1.694 0.008 0.147 0.379 0.134 0.014 0.014 0.013
0.013 0.047 0.053 0.043 0.025
mulliken: Qtot = 867.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0287
* Maximum dynamic memory allocated = 936 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
1.00437215 0.66034220 0.37694672 1 1 Zn
0.50589783 0.66167564 0.37696617 1 2 Zn
1.02495716 0.32787154 0.37663412 1 3 Zn
0.46417388 0.32855517 0.37446699 1 4 Zn
1.00409033 0.99552588 0.37694450 1 5 Zn
0.50566631 0.99395904 0.37964134 1 6 Zn
0.68520661 0.64905669 0.39091607 2 7 O
0.18411894 0.66107552 0.38897035 2 8 O
0.65788197 0.32773796 0.38802664 2 9 O
0.20857529 0.32814922 0.38422129 2 10 O
0.68619815 0.99720068 0.39074712 2 11 O
0.18396765 0.99477085 0.38910195 2 12 O
0.23522331 0.15114477 0.35206374 1 13 Zn
0.43042560 0.15128442 0.34904874 2 14 O
0.73450088 0.82627110 0.35901466 1 15 Zn
0.92665445 0.82759406 0.35247101 2 16 O
0.23488448 0.82783096 0.35584102 1 17 Zn
0.42971862 0.82840393 0.35242743 2 18 O
0.73497365 0.49407195 0.35146424 1 19 Zn
0.92902695 0.48742489 0.35346065 2 20 O
0.23493327 0.50477479 0.35192630 1 21 Zn
0.42968430 0.50306502 0.34774445 2 22 O
0.73515136 0.15220138 0.35286436 1 23 Zn
0.92905303 0.16820040 0.35341273 2 24 O
0.49311119 0.15911643 0.28365408 1 25 Zn
0.98638068 0.82842132 0.28640867 1 26 Zn
0.48484173 0.82753668 0.28637455 1 27 Zn
0.98426439 0.49511792 0.28607714 1 28 Zn
0.49373286 0.49508145 0.28275883 1 29 Zn
0.98465205 0.16159471 0.28616216 1 30 Zn
0.17869613 0.16123379 0.28700910 2 31 O
0.67994089 0.83057283 0.29073429 2 32 O
0.18137272 0.82835150 0.28906258 2 33 O
0.68652838 0.49769797 0.28671077 2 34 O
0.17822099 0.49536747 0.28684463 2 35 O
0.68585314 0.16238267 0.28812395 2 36 O
0.23489166 0.99400548 0.25233621 1 37 Zn
0.43042355 0.99315896 0.25217209 2 38 O
0.73580806 0.67146539 0.25217377 1 39 Zn
0.93021456 0.66281899 0.25265208 2 40 O
0.23502262 0.66255004 0.25230156 1 41 Zn
0.43040828 0.66168043 0.25206006 2 42 O
0.73697173 0.32856234 0.25184878 1 43 Zn
0.93103779 0.32853904 0.25240923 2 44 O
0.23523804 0.32825900 0.25226796 1 45 Zn
0.43228542 0.32598419 0.25232616 2 46 O
0.73557248 0.99332051 0.25209586 1 47 Zn
0.92987992 0.99420977 0.25264495 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.71330214 0.38599844 0.44144941 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.4791 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9448 -92230.9694 -92230.9778 0.0380 -3.5214
Dipole moment in unit cell = 0.0000 0.0000 3.6892 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001778 Ry/Bohr/e
siesta: 2 -92231.1883 -92230.8672 -92230.8756 0.0478 -3.6810
Dipole moment in unit cell = 0.0000 0.0000 1.1522 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e
siesta: 3 -92230.9368 -92230.9591 -92230.9673 0.0241 -3.5333
Dipole moment in unit cell = 0.0000 0.0000 1.2010 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e
siesta: 4 -92230.9377 -92230.9584 -92230.9667 0.0234 -3.5350
Dipole moment in unit cell = 0.0000 0.0000 0.9919 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: 5 -92230.9348 -92230.9343 -92230.9426 0.0110 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.7735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 6 -92230.9349 -92230.9328 -92230.9412 0.0119 -3.5054
Dipole moment in unit cell = 0.0000 0.0000 0.8858 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: 7 -92230.9310 -92230.9280 -92230.9365 0.0070 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.8241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 8 -92230.9310 -92230.9271 -92230.9355 0.0056 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.8002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 9 -92230.9301 -92230.9268 -92230.9352 0.0014 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.7984 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 10 -92230.9301 -92230.9268 -92230.9353 0.0015 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.8043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: 11 -92230.9302 -92230.9282 -92230.9366 0.0005 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.8104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9283
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.062886 -4.110215 -0.449714
----------------------------------------
Max 1.386421
Res 0.349813 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.203184 constrained
Stress-tensor-Voigt (kbar): -21.82 -31.32 -13.91 0.03 -0.62 0.73
(Free)E + p*V (eV/cell) -92188.5353
Target enthalpy (eV/cell) -92230.9367
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.478 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.217 0.464 0.216 1.978 1.980 1.974 1.976 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.265 0.490 0.218 1.977 1.983 1.971 1.977 1.969 0.008
0.003 0.002 0.004 0.009 0.234 0.183 0.237
4 11.199 0.472 0.203 1.980 1.974 1.973 1.985 1.971 0.007
0.006 0.002 0.003 0.009 0.234 0.163 0.216
5 11.231 0.481 0.208 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.207 0.463 0.212 1.980 1.980 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.175 0.219
13 11.213 0.344 0.246 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.232 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.235 0.239 0.224
17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.221
19 11.211 0.374 0.241 1.983 1.975 1.969 1.979 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.240 0.226
21 11.213 0.343 0.246 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.203 0.394 0.218 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.220
25 11.201 0.375 0.224 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.225
26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.209 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.214 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.227
41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.227
45 11.201 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.216 0.408 0.203 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.223
50 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
54 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.754 1.898 -0.051 1.692 1.806 1.660 -0.085 -0.120 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.776 1.889 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.852 -0.038 1.765 1.786 1.689 -0.102 -0.108 -0.087
0.007 0.004 0.006 0.005 0.005
10 6.776 1.896 -0.053 1.708 1.871 1.624 -0.086 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.784 1.891 -0.049 1.697 1.856 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.775 1.890 -0.048 1.707 1.840 1.649 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.824 1.875 -0.053 1.726 1.740 1.815 -0.095 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.752 1.785 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.737 1.735 1.788 -0.096 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.792 1.870 -0.047 1.733 1.749 1.756 -0.095 -0.104 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.826 1.874 -0.053 1.726 1.743 1.814 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.733 1.751 1.760 -0.095 -0.104 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.758 1.714 1.760 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.042 1.761 1.731 1.755 -0.102 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.808 1.864 -0.045 1.770 1.725 1.770 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.772 1.724 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.812 1.859 -0.043 1.748 1.756 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.046 1.770 1.751 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.046 1.771 1.749 1.785 -0.106 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.597 1.686 0.008 0.156 0.374 0.145 0.016 0.012 0.014
0.016 0.047 0.053 0.043 0.028
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 938 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
1.00438273 0.66035333 0.37694937 1 1 Zn
0.50588509 0.66168259 0.37696519 1 2 Zn
1.02497753 0.32787734 0.37663579 1 3 Zn
0.46418004 0.32854155 0.37446606 1 4 Zn
1.00410695 0.99551940 0.37695007 1 5 Zn
0.50565260 0.99395521 0.37964579 1 6 Zn
0.68521209 0.64909573 0.39092876 2 7 O
0.18412898 0.66108499 0.38896812 2 8 O
0.65784494 0.32774127 0.38801099 2 9 O
0.20860913 0.32814927 0.38423034 2 10 O
0.68620288 0.99722045 0.39075410 2 11 O
0.18397300 0.99476024 0.38910336 2 12 O
0.23522831 0.15114745 0.35206693 1 13 Zn
0.43043557 0.15129345 0.34905622 2 14 O
0.73449740 0.82628435 0.35901457 1 15 Zn
0.92665056 0.82759984 0.35247319 2 16 O
0.23489893 0.82784690 0.35584250 1 17 Zn
0.42974273 0.82842241 0.35243878 2 18 O
0.73498500 0.49412830 0.35147006 1 19 Zn
0.92902601 0.48743931 0.35346039 2 20 O
0.23494420 0.50477814 0.35193132 1 21 Zn
0.42969553 0.50307304 0.34774494 2 22 O
0.73515468 0.15222532 0.35286436 1 23 Zn
0.92905530 0.16818977 0.35340968 2 24 O
0.49310361 0.15913074 0.28364981 1 25 Zn
0.98637579 0.82841824 0.28640321 1 26 Zn
0.48485510 0.82755192 0.28637590 1 27 Zn
0.98427788 0.49511590 0.28607678 1 28 Zn
0.49372605 0.49506924 0.28276581 1 29 Zn
0.98464966 0.16159926 0.28616248 1 30 Zn
0.17869964 0.16123253 0.28700701 2 31 O
0.67996026 0.83054636 0.29073266 2 32 O
0.18138735 0.82835412 0.28906312 2 33 O
0.68651704 0.49768208 0.28672307 2 34 O
0.17822406 0.49537530 0.28684276 2 35 O
0.68585824 0.16238321 0.28812646 2 36 O
0.23489709 0.99401385 0.25233370 1 37 Zn
0.43041221 0.99316116 0.25217276 2 38 O
0.73580287 0.67146204 0.25216860 1 39 Zn
0.93021120 0.66280991 0.25265204 2 40 O
0.23502312 0.66254868 0.25230133 1 41 Zn
0.43040236 0.66169201 0.25206240 2 42 O
0.73696579 0.32856319 0.25184732 1 43 Zn
0.93104319 0.32853553 0.25240669 2 44 O
0.23525244 0.32826076 0.25227027 1 45 Zn
0.43228318 0.32599415 0.25232446 2 46 O
0.73556690 0.99330094 0.25209829 1 47 Zn
0.92987136 0.99422037 0.25264680 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.71307648 0.38577514 0.44148114 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.8247 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9301 -92230.9266 -92230.9350 0.0145 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.6197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 2 -92230.9317 -92230.9303 -92230.9387 0.0033 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.7895 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e
siesta: 3 -92230.9302 -92230.9274 -92230.9358 0.0118 -3.5170
Dipole moment in unit cell = 0.0000 0.0000 0.7783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e
siesta: 4 -92230.9303 -92230.9293 -92230.9377 0.0040 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.8036 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 5 -92230.9301 -92230.9299 -92230.9383 0.0008 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8027 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 6 -92230.9302 -92230.9301 -92230.9386 0.0002 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 0.8055 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9301
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.061385 -4.117643 -0.453927
----------------------------------------
Max 1.386714
Res 0.349725 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.199989 constrained
Stress-tensor-Voigt (kbar): -21.80 -31.32 -13.90 0.03 -0.63 0.73
(Free)E + p*V (eV/cell) -92188.5546
Target enthalpy (eV/cell) -92230.9386
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.478 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.227
2 11.217 0.464 0.216 1.978 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.177 0.220
3 11.265 0.490 0.218 1.977 1.983 1.971 1.977 1.970 0.008
0.003 0.002 0.004 0.008 0.234 0.183 0.237
4 11.198 0.471 0.203 1.980 1.974 1.973 1.985 1.971 0.007
0.006 0.002 0.003 0.009 0.234 0.163 0.216
5 11.231 0.481 0.208 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.207 0.463 0.212 1.980 1.980 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.232 0.175 0.219
13 11.213 0.344 0.246 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.233 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.235 0.239 0.224
17 11.220 0.377 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.212 0.374 0.240 1.983 1.975 1.969 1.979 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.240 0.226
21 11.213 0.343 0.246 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.245 0.223
23 11.203 0.394 0.218 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.220
25 11.201 0.375 0.224 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.225
26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.209 0.393 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
28 11.211 0.395 0.212 1.982 1.973 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.214 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.204 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
39 11.213 0.407 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.227
41 11.204 0.400 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.197 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.227
45 11.200 0.403 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.221
47 11.216 0.408 0.203 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.223
50 11.173 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.171 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.175 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
54 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.754 1.898 -0.051 1.693 1.806 1.661 -0.085 -0.120 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.776 1.889 -0.048 1.707 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.852 -0.038 1.765 1.787 1.689 -0.102 -0.108 -0.087
0.007 0.004 0.006 0.005 0.005
10 6.776 1.896 -0.053 1.707 1.871 1.623 -0.086 -0.136 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.784 1.891 -0.049 1.697 1.856 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
12 6.775 1.890 -0.048 1.707 1.840 1.649 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.824 1.875 -0.053 1.726 1.740 1.815 -0.095 -0.103 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.726 1.752 1.785 -0.096 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.736 1.735 1.788 -0.096 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.792 1.871 -0.047 1.733 1.749 1.756 -0.095 -0.104 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.826 1.874 -0.053 1.726 1.743 1.814 -0.095 -0.103 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.733 1.751 1.760 -0.095 -0.104 -0.105
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.765 1.738 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.758 1.714 1.760 -0.100 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.042 1.761 1.731 1.755 -0.102 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.808 1.864 -0.045 1.770 1.725 1.770 -0.106 -0.099 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.804 1.862 -0.043 1.764 1.739 1.761 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.772 1.724 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.814 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.753 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.775 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.812 1.859 -0.043 1.748 1.756 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.046 1.770 1.751 1.784 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.046 1.771 1.749 1.785 -0.106 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.597 1.687 0.008 0.156 0.374 0.145 0.016 0.012 0.014
0.015 0.047 0.053 0.043 0.028
mulliken: Qtot = 867.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0280
* Maximum dynamic memory allocated = 939 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
1.00444496 0.66018377 0.37690296 1 1 Zn
0.50527611 0.66230618 0.37698895 1 2 Zn
1.02486648 0.32757461 0.37693464 1 3 Zn
0.46465705 0.32758541 0.37462958 1 4 Zn
1.00448113 0.99549689 0.37679312 1 5 Zn
0.50501260 0.99320309 0.37966500 1 6 Zn
0.68612277 0.64767146 0.39063257 2 7 O
0.18350441 0.66089536 0.38896735 2 8 O
0.65935367 0.32709121 0.38825133 2 9 O
0.20726556 0.32811675 0.38405332 2 10 O
0.68628230 0.99582156 0.39067093 2 11 O
0.18349425 0.99483921 0.38891806 2 12 O
0.23498312 0.15090625 0.35206368 1 13 Zn
0.43071487 0.15100684 0.34862477 2 14 O
0.73476571 0.82557660 0.35894930 1 15 Zn
0.92690232 0.82741514 0.35236947 2 16 O
0.23450630 0.82779565 0.35588394 1 17 Zn
0.42971439 0.82815462 0.35239381 2 18 O
0.73511492 0.49372565 0.35091719 1 19 Zn
0.92897636 0.48750114 0.35331764 2 20 O
0.23470451 0.50485341 0.35185878 1 21 Zn
0.42963748 0.50365605 0.34764194 2 22 O
0.73508664 0.15222104 0.35290953 1 23 Zn
0.92887577 0.16793770 0.35335132 2 24 O
0.49331173 0.15910811 0.28350526 1 25 Zn
0.98583105 0.82840686 0.28653355 1 26 Zn
0.48484397 0.82770198 0.28632464 1 27 Zn
0.98438034 0.49517625 0.28610609 1 28 Zn
0.49362260 0.49538723 0.28271842 1 29 Zn
0.98496832 0.16155314 0.28616638 1 30 Zn
0.17835718 0.16118704 0.28707622 2 31 O
0.67945950 0.83132432 0.29088246 2 32 O
0.18098222 0.82821190 0.28902588 2 33 O
0.68675001 0.49776205 0.28660545 2 34 O
0.17794925 0.49526967 0.28694120 2 35 O
0.68561122 0.16263051 0.28812256 2 36 O
0.23520114 0.99395456 0.25239364 1 37 Zn
0.43086778 0.99318409 0.25202046 2 38 O
0.73571982 0.67075213 0.25248149 1 39 Zn
0.93026424 0.66281424 0.25262481 2 40 O
0.23516282 0.66237334 0.25230710 1 41 Zn
0.43061231 0.66209801 0.25194252 2 42 O
0.73685746 0.32858726 0.25181085 1 43 Zn
0.93076738 0.32828110 0.25250407 2 44 O
0.23527970 0.32810157 0.25221252 1 45 Zn
0.43167464 0.32682704 0.25234925 2 46 O
0.73546611 0.99389603 0.25241185 1 47 Zn
0.93017348 0.99440492 0.25257504 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.72195949 0.39534686 0.44045596 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.7587 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9669 -92230.8925 -92230.9010 0.0299 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 1.1585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e
siesta: 2 -92230.9888 -92230.9422 -92230.9506 0.0314 -3.5372
Dipole moment in unit cell = 0.0000 0.0000 0.9764 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e
siesta: 3 -92230.9623 -92230.9278 -92230.9362 0.0164 -3.5283
Dipole moment in unit cell = 0.0000 0.0000 0.6908 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e
siesta: 4 -92230.9594 -92230.9394 -92230.9478 0.0093 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.7132 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 5 -92230.9597 -92230.9408 -92230.9493 0.0088 -3.5172
Dipole moment in unit cell = 0.0000 0.0000 0.8115 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 6 -92230.9580 -92230.9492 -92230.9577 0.0057 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.8377 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 7 -92230.9578 -92230.9497 -92230.9581 0.0049 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.8109 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 8 -92230.9571 -92230.9543 -92230.9627 0.0011 -3.5194
Dipole moment in unit cell = 0.0000 0.0000 0.8133 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 9 -92230.9571 -92230.9543 -92230.9628 0.0011 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 0.8101 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 10 -92230.9571 -92230.9557 -92230.9641 0.0005 -3.5202
Dipole moment in unit cell = 0.0000 0.0000 0.8105 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9559
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.175201 -3.872259 -0.626666
----------------------------------------
Max 1.387042
Res 0.350627 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.240531 constrained
Stress-tensor-Voigt (kbar): -21.82 -31.01 -13.90 -0.02 -0.74 0.91
(Free)E + p*V (eV/cell) -92188.7591
Target enthalpy (eV/cell) -92230.9643
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.474 0.212 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.217 0.467 0.214 1.978 1.979 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.175 0.220
3 11.265 0.487 0.219 1.977 1.983 1.971 1.976 1.969 0.008
0.003 0.002 0.005 0.009 0.233 0.185 0.237
4 11.203 0.483 0.197 1.980 1.975 1.974 1.985 1.971 0.007
0.006 0.002 0.002 0.009 0.234 0.161 0.216
5 11.229 0.477 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.209 0.466 0.210 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.212 0.343 0.246 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.223
15 11.232 0.403 0.214 1.982 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.224
17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.209 0.365 0.248 1.983 1.975 1.969 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.221 0.239 0.228
21 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.224
23 11.204 0.395 0.216 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.221 0.236 0.219
25 11.199 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.225
26 11.214 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.207 0.390 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.211 0.393 0.213 1.982 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.199 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.226
30 11.213 0.395 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.214 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.227
45 11.200 0.402 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.230 0.222
47 11.216 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.748 1.897 -0.050 1.690 1.798 1.662 -0.084 -0.115 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.778 1.889 -0.048 1.708 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.770 1.848 -0.035 1.761 1.770 1.686 -0.101 -0.102 -0.086
0.007 0.004 0.006 0.005 0.005
10 6.778 1.894 -0.053 1.708 1.872 1.625 -0.087 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.781 1.890 -0.049 1.695 1.857 1.659 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.822 1.875 -0.052 1.726 1.737 1.815 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.051 1.728 1.752 1.786 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.812 1.873 -0.050 1.737 1.735 1.790 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.791 1.870 -0.047 1.734 1.746 1.756 -0.095 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.726 1.740 1.812 -0.096 -0.103 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.733 1.750 1.760 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.766 1.739 1.761 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.863 -0.041 1.758 1.716 1.759 -0.100 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.761 1.731 1.755 -0.102 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.811 1.864 -0.045 1.771 1.727 1.773 -0.107 -0.099 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.046 1.772 1.726 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.815 1.860 -0.043 1.754 1.753 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.815 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.812 1.859 -0.043 1.749 1.757 1.767 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.744 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.623 1.691 0.008 0.165 0.369 0.156 0.017 0.012 0.014
0.019 0.046 0.054 0.042 0.032
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 940 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
1.00451169 0.66000197 0.37685321 1 1 Zn
0.50462317 0.66297480 0.37701443 1 2 Zn
1.02474741 0.32725004 0.37725506 1 3 Zn
0.46516850 0.32656025 0.37480489 1 4 Zn
1.00488232 0.99547275 0.37662484 1 5 Zn
0.50432640 0.99239669 0.37968558 1 6 Zn
0.68709920 0.64614436 0.39031500 2 7 O
0.18283475 0.66069203 0.38896652 2 8 O
0.66097132 0.32639421 0.38850903 2 9 O
0.20582499 0.32808189 0.38386352 2 10 O
0.68636745 0.99432167 0.39058175 2 11 O
0.18298094 0.99492389 0.38871939 2 12 O
0.23472023 0.15064764 0.35206020 1 13 Zn
0.43101433 0.15069954 0.34816217 2 14 O
0.73505339 0.82481776 0.35887932 1 15 Zn
0.92717225 0.82721710 0.35225826 2 16 O
0.23408533 0.82774070 0.35592837 1 17 Zn
0.42968400 0.82786750 0.35234560 2 18 O
0.73525422 0.49329394 0.35032440 1 19 Zn
0.92892312 0.48756744 0.35316459 2 20 O
0.23444751 0.50493412 0.35178101 1 21 Zn
0.42957523 0.50428115 0.34753150 2 22 O
0.73501368 0.15221646 0.35295796 1 23 Zn
0.92868328 0.16766743 0.35328874 2 24 O
0.49353487 0.15908385 0.28335028 1 25 Zn
0.98524699 0.82839465 0.28667329 1 26 Zn
0.48483203 0.82786287 0.28626967 1 27 Zn
0.98449020 0.49524097 0.28613751 1 28 Zn
0.49351169 0.49572817 0.28266761 1 29 Zn
0.98531000 0.16150370 0.28617057 1 30 Zn
0.17799000 0.16113826 0.28715043 2 31 O
0.67892259 0.83215843 0.29104308 2 32 O
0.18054785 0.82805942 0.28898594 2 33 O
0.68699980 0.49784778 0.28647933 2 34 O
0.17765459 0.49515641 0.28704675 2 35 O
0.68534636 0.16289566 0.28811838 2 36 O
0.23552713 0.99389098 0.25245791 1 37 Zn
0.43135624 0.99320868 0.25185717 2 38 O
0.73563078 0.66999096 0.25281697 1 39 Zn
0.93032110 0.66281889 0.25259562 2 40 O
0.23531260 0.66218535 0.25231330 1 41 Zn
0.43083741 0.66253331 0.25181399 2 42 O
0.73674130 0.32861307 0.25177174 1 43 Zn
0.93047165 0.32800830 0.25260849 2 44 O
0.23530893 0.32793088 0.25215060 1 45 Zn
0.43102217 0.32772007 0.25237582 2 46 O
0.73535804 0.99453407 0.25274805 1 47 Zn
0.93049741 0.99460280 0.25249810 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.73148379 0.40560959 0.43935676 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
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 0.7879 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9471 -92230.8643 -92230.8728 0.0384 -3.5222
Dipole moment in unit cell = 0.0000 0.0000 0.8918 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: 2 -92230.9738 -92230.9189 -92230.9273 0.0356 -3.5285
Dipole moment in unit cell = 0.0000 0.0000 0.8458 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 3 -92230.9421 -92230.9032 -92230.9116 0.0191 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.7994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 4 -92230.9365 -92230.9152 -92230.9236 0.0091 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.7959 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 5 -92230.9374 -92230.9235 -92230.9319 0.0068 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.8814 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 6 -92230.9363 -92230.9285 -92230.9369 0.0038 -3.5213
Dipole moment in unit cell = 0.0000 0.0000 0.8450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 7 -92230.9360 -92230.9304 -92230.9388 0.0023 -3.5207
Dipole moment in unit cell = 0.0000 0.0000 0.8214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 8 -92230.9360 -92230.9328 -92230.9412 0.0012 -3.5207
Dipole moment in unit cell = 0.0000 0.0000 0.8260 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 9 -92230.9359 -92230.9341 -92230.9425 0.0006 -3.5215
Dipole moment in unit cell = 0.0000 0.0000 0.8194 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 10 -92230.9359 -92230.9344 -92230.9428 0.0005 -3.5215
Dipole moment in unit cell = 0.0000 0.0000 0.8216 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9351
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.348060 -3.765794 -0.654837
----------------------------------------
Max 1.387280
Res 0.362549 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.516886 constrained
Stress-tensor-Voigt (kbar): -21.78 -30.68 -13.98 -0.03 -0.85 1.09
(Free)E + p*V (eV/cell) -92188.9210
Target enthalpy (eV/cell) -92230.9435
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.469 0.215 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.234 0.180 0.227
2 11.217 0.470 0.212 1.977 1.979 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.172 0.220
3 11.264 0.484 0.221 1.977 1.983 1.971 1.975 1.968 0.008
0.003 0.002 0.005 0.009 0.233 0.187 0.238
4 11.210 0.495 0.191 1.980 1.975 1.975 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.234 0.159 0.216
5 11.227 0.473 0.212 1.979 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.225
6 11.212 0.470 0.209 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.210 0.342 0.247 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.223
15 11.231 0.401 0.215 1.982 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.224
17 11.221 0.379 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.205 0.354 0.256 1.983 1.975 1.967 1.978 1.975 0.004
0.007 0.006 0.006 0.006 0.222 0.237 0.229
21 11.210 0.344 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.244 0.224
23 11.205 0.398 0.213 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.236 0.219
25 11.198 0.372 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.225
26 11.213 0.392 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.205 0.387 0.216 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.225 0.227
28 11.210 0.391 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.198 0.370 0.226 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.225
30 11.211 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.207 0.406 0.201 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.215 0.410 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
41 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.193 0.378 0.216 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.228
45 11.199 0.400 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.229 0.222
47 11.215 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
50 11.171 0.337 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.177 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.171 0.337 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.743 1.894 -0.049 1.688 1.789 1.664 -0.083 -0.111 -0.079
0.007 0.005 0.006 0.006 0.005
8 6.779 1.889 -0.048 1.709 1.841 1.652 -0.085 -0.135 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.751 1.845 -0.031 1.756 1.752 1.681 -0.099 -0.095 -0.084
0.007 0.004 0.005 0.005 0.005
10 6.780 1.893 -0.053 1.709 1.873 1.626 -0.087 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.778 1.890 -0.048 1.692 1.858 1.657 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.888 -0.048 1.709 1.844 1.653 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.821 1.875 -0.052 1.726 1.734 1.815 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.814 1.872 -0.051 1.730 1.751 1.787 -0.097 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.873 -0.051 1.737 1.734 1.792 -0.095 -0.101 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.789 1.871 -0.047 1.735 1.743 1.756 -0.096 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.818 1.874 -0.052 1.725 1.738 1.810 -0.096 -0.102 -0.114
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.047 1.733 1.750 1.760 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.806 1.862 -0.044 1.767 1.739 1.760 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.784 1.863 -0.041 1.758 1.717 1.759 -0.101 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.730 1.755 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.816 1.864 -0.046 1.771 1.730 1.777 -0.107 -0.099 -0.108
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.767 1.739 1.761 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.813 1.865 -0.046 1.772 1.728 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.860 -0.043 1.755 1.754 1.770 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.816 1.859 -0.043 1.755 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.859 -0.043 1.757 1.748 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.812 1.859 -0.043 1.749 1.759 1.765 -0.099 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.809 1.860 -0.043 1.756 1.743 1.769 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.768 1.750 1.782 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.653 1.697 0.007 0.174 0.363 0.169 0.018 0.012 0.014
0.022 0.046 0.054 0.042 0.036
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 941 MB
siesta: ==============================
Begin CG move = 80
==============================
outcoor: Atomic coordinates (fractional):
1.00445248 0.66016329 0.37689736 1 1 Zn
0.50520256 0.66238150 0.37699182 1 2 Zn
1.02485307 0.32753805 0.37697073 1 3 Zn
0.46471467 0.32746993 0.37464933 1 4 Zn
1.00452632 0.99549417 0.37677417 1 5 Zn
0.50493530 0.99311226 0.37966731 1 6 Zn
0.68623276 0.64749944 0.39059679 2 7 O
0.18342898 0.66087245 0.38896725 2 8 O
0.65953590 0.32701269 0.38828036 2 9 O
0.20710328 0.32811283 0.38403194 2 10 O
0.68629189 0.99565260 0.39066088 2 11 O
0.18343643 0.99484875 0.38889568 2 12 O
0.23495351 0.15087712 0.35206329 1 13 Zn
0.43074860 0.15097222 0.34857266 2 14 O
0.73479812 0.82549112 0.35894142 1 15 Zn
0.92693273 0.82739283 0.35235694 2 16 O
0.23445888 0.82778946 0.35588894 1 17 Zn
0.42971096 0.82812228 0.35238838 2 18 O
0.73513061 0.49367702 0.35085041 1 19 Zn
0.92897036 0.48750861 0.35330040 2 20 O
0.23467556 0.50486250 0.35185002 1 21 Zn
0.42963047 0.50372647 0.34762950 2 22 O
0.73507842 0.15222053 0.35291499 1 23 Zn
0.92885408 0.16790725 0.35334427 2 24 O
0.49333687 0.15910538 0.28348780 1 25 Zn
0.98576526 0.82840548 0.28654929 1 26 Zn
0.48484262 0.82772010 0.28631844 1 27 Zn
0.98439272 0.49518354 0.28610963 1 28 Zn
0.49361011 0.49542563 0.28271269 1 29 Zn
0.98500681 0.16154757 0.28616686 1 30 Zn
0.17831582 0.16118154 0.28708458 2 31 O
0.67939902 0.83141828 0.29090055 2 32 O
0.18093329 0.82819472 0.28902138 2 33 O
0.68677815 0.49777170 0.28659124 2 34 O
0.17791606 0.49525691 0.28695309 2 35 O
0.68558138 0.16266038 0.28812209 2 36 O
0.23523786 0.99394739 0.25240088 1 37 Zn
0.43092281 0.99318686 0.25200207 2 38 O
0.73570979 0.67066638 0.25251928 1 39 Zn
0.93027065 0.66281476 0.25262152 2 40 O
0.23517969 0.66235217 0.25230780 1 41 Zn
0.43063766 0.66214704 0.25192805 2 42 O
0.73684437 0.32859017 0.25180644 1 43 Zn
0.93073406 0.32825037 0.25251583 2 44 O
0.23528299 0.32808234 0.25220555 1 45 Zn
0.43160114 0.32692764 0.25235224 2 46 O
0.73545393 0.99396790 0.25244972 1 47 Zn
0.93020997 0.99442721 0.25256637 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.72303237 0.39650292 0.44033213 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 81
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 1.2206 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9707 -92230.9754 -92230.9838 0.0288 -3.5270
Dipole moment in unit cell = -0.0000 -0.0000 -2.6880 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 2 -92231.4620 -92230.8852 -92230.8936 0.0599 -3.7106
Dipole moment in unit cell = 0.0000 0.0000 0.7627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 3 -92230.9617 -92230.9743 -92230.9829 0.0234 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.7497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 4 -92230.9616 -92230.9741 -92230.9826 0.0230 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.8932 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 5 -92230.9612 -92230.9588 -92230.9673 0.0146 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.8265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 6 -92230.9609 -92230.9588 -92230.9672 0.0146 -3.5268
Dipole moment in unit cell = 0.0000 0.0000 0.7743 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 7 -92230.9582 -92230.9549 -92230.9633 0.0056 -3.5207
Dipole moment in unit cell = 0.0000 0.0000 0.7975 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 8 -92230.9580 -92230.9549 -92230.9633 0.0053 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.8118 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 9 -92230.9573 -92230.9551 -92230.9635 0.0012 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.8146 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 10 -92230.9573 -92230.9551 -92230.9636 0.0011 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 0.8131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 11 -92230.9573 -92230.9560 -92230.9644 0.0005 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.8135 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 12 -92230.9572 -92230.9561 -92230.9646 0.0004 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.8127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9566
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.207344 -3.853911 -0.641002
----------------------------------------
Max 1.387108
Res 0.351423 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.267698 constrained
Stress-tensor-Voigt (kbar): -21.80 -30.97 -13.90 -0.03 -0.76 0.93
(Free)E + p*V (eV/cell) -92188.7989
Target enthalpy (eV/cell) -92230.9651
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.231 0.473 0.213 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.227
2 11.217 0.467 0.214 1.978 1.979 1.974 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.174 0.220
3 11.264 0.487 0.220 1.977 1.983 1.971 1.976 1.969 0.008
0.003 0.002 0.005 0.009 0.233 0.185 0.237
4 11.204 0.484 0.196 1.980 1.975 1.974 1.985 1.971 0.007
0.006 0.002 0.002 0.009 0.234 0.160 0.216
5 11.229 0.476 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.210 0.467 0.210 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.211 0.343 0.246 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.223
15 11.232 0.403 0.214 1.982 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.224
17 11.220 0.378 0.223 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.208 0.363 0.249 1.983 1.975 1.968 1.978 1.975 0.004
0.007 0.006 0.006 0.006 0.221 0.239 0.228
21 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.245 0.224
23 11.204 0.396 0.215 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.221 0.236 0.219
25 11.199 0.374 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.225
26 11.214 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.207 0.390 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.211 0.393 0.213 1.982 1.973 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.198 0.371 0.226 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.225
30 11.213 0.394 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.214 0.409 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
41 11.205 0.402 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.228
45 11.200 0.401 0.203 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.230 0.222
47 11.216 0.408 0.202 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.748 1.896 -0.050 1.690 1.797 1.662 -0.084 -0.115 -0.078
0.007 0.005 0.006 0.006 0.005
8 6.778 1.889 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.768 1.848 -0.034 1.761 1.768 1.686 -0.101 -0.101 -0.086
0.007 0.004 0.006 0.005 0.005
10 6.778 1.894 -0.053 1.709 1.872 1.625 -0.087 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.781 1.890 -0.049 1.694 1.857 1.659 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.889 -0.048 1.708 1.842 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.822 1.875 -0.052 1.726 1.737 1.815 -0.095 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.812 1.872 -0.051 1.728 1.751 1.786 -0.097 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.812 1.873 -0.050 1.737 1.735 1.790 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.791 1.871 -0.047 1.734 1.746 1.756 -0.096 -0.103 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.726 1.740 1.812 -0.096 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.733 1.750 1.760 -0.096 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.766 1.739 1.761 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.863 -0.041 1.758 1.716 1.759 -0.100 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.041 1.760 1.731 1.755 -0.102 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.812 1.864 -0.045 1.771 1.728 1.774 -0.107 -0.099 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.765 1.739 1.761 -0.104 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.864 -0.046 1.772 1.726 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.755 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.744 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.816 1.859 -0.043 1.754 1.754 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.757 1.747 1.774 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.812 1.859 -0.043 1.749 1.758 1.767 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.744 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.835 1.858 -0.046 1.772 1.752 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.770 1.749 1.784 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.626 1.691 0.007 0.166 0.368 0.158 0.017 0.012 0.014
0.019 0.046 0.054 0.042 0.032
mulliken: Qtot = 867.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0300
* Maximum dynamic memory allocated = 942 MB
siesta: ==============================
Begin CG move = 81
==============================
outcoor: Atomic coordinates (fractional):
1.00412408 0.66013782 0.37691002 1 1 Zn
0.50554856 0.66253313 0.37710876 1 2 Zn
1.02372141 0.32750322 0.37720723 1 3 Zn
0.46605284 0.32742148 0.37483832 1 4 Zn
1.00425769 0.99530029 0.37671990 1 5 Zn
0.50489775 0.99279342 0.37983962 1 6 Zn
0.68675361 0.64607961 0.39063312 2 7 O
0.18341725 0.66099822 0.38895032 2 8 O
0.66122219 0.32736312 0.38874882 2 9 O
0.20700031 0.32800074 0.38406157 2 10 O
0.68591486 0.99434751 0.39060190 2 11 O
0.18365727 0.99444978 0.38875449 2 12 O
0.23537583 0.15129087 0.35207163 1 13 Zn
0.43123630 0.15064820 0.34831799 2 14 O
0.73500865 0.82495118 0.35885068 1 15 Zn
0.92715130 0.82729804 0.35232062 2 16 O
0.23465324 0.82789167 0.35588718 1 17 Zn
0.42967170 0.82840007 0.35256106 2 18 O
0.73547695 0.49411854 0.34975718 1 19 Zn
0.92907835 0.48773991 0.35310657 2 20 O
0.23499587 0.50485108 0.35193298 1 21 Zn
0.43002978 0.50339346 0.34768918 2 22 O
0.73492727 0.15255823 0.35317694 1 23 Zn
0.92876303 0.16722377 0.35317392 2 24 O
0.49321618 0.15991056 0.28306962 1 25 Zn
0.98514357 0.82841029 0.28637034 1 26 Zn
0.48514973 0.82833623 0.28628506 1 27 Zn
0.98474241 0.49501067 0.28605570 1 28 Zn
0.49338685 0.49553112 0.28291491 1 29 Zn
0.98489828 0.16165727 0.28619257 1 30 Zn
0.17826488 0.16102686 0.28707300 2 31 O
0.67933695 0.83132596 0.29100877 2 32 O
0.18082440 0.82808147 0.28900768 2 33 O
0.68634266 0.49718373 0.28664481 2 34 O
0.17775863 0.49531107 0.28694075 2 35 O
0.68542683 0.16335336 0.28823630 2 36 O
0.23544830 0.99409332 0.25239817 1 37 Zn
0.43110689 0.99330889 0.25185825 2 38 O
0.73557437 0.67066835 0.25258672 1 39 Zn
0.93010891 0.66256118 0.25260578 2 40 O
0.23511667 0.66208629 0.25231939 1 41 Zn
0.43073307 0.66301478 0.25188108 2 42 O
0.73671183 0.32846227 0.25167699 1 43 Zn
0.93050771 0.32800612 0.25254153 2 44 O
0.23541100 0.32801372 0.25226335 1 45 Zn
0.43089211 0.32802629 0.25233240 2 46 O
0.73555532 0.99397507 0.25270638 1 47 Zn
0.93020938 0.99482501 0.25256030 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.73172943 0.40676565 0.43873506 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 82
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000140 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0150 -92230.9158 -92230.9242 0.0423 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 4.7639 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002296 Ry/Bohr/e
siesta: 2 -92231.4899 -92230.8861 -92230.8946 0.0632 -3.7840
Dipole moment in unit cell = 0.0000 0.0000 1.0672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000514 Ry/Bohr/e
siesta: 3 -92231.0039 -92230.9288 -92230.9385 0.0312 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 1.0130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 4 -92231.0030 -92230.9284 -92230.9367 0.0318 -3.5448
Dipole moment in unit cell = 0.0000 0.0000 1.0283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e
siesta: 5 -92231.0014 -92230.9557 -92230.9641 0.0164 -3.5297
Dipole moment in unit cell = 0.0000 0.0000 0.7001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 6 -92231.0016 -92230.9688 -92230.9772 0.0151 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.8148 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 7 -92230.9980 -92230.9769 -92230.9854 0.0082 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.7674 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 8 -92230.9976 -92230.9866 -92230.9950 0.0072 -3.5286
Dipole moment in unit cell = 0.0000 0.0000 0.7369 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 9 -92230.9968 -92230.9927 -92231.0011 0.0017 -3.5280
Dipole moment in unit cell = 0.0000 0.0000 0.7319 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 10 -92230.9969 -92230.9932 -92231.0016 0.0017 -3.5284
Dipole moment in unit cell = 0.0000 0.0000 0.7337 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 11 -92230.9967 -92230.9948 -92231.0033 0.0010 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.7290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 12 -92230.9968 -92230.9951 -92231.0035 0.0009 -3.5289
Dipole moment in unit cell = 0.0000 0.0000 0.7317 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 13 -92230.9968 -92230.9957 -92231.0042 0.0003 -3.5284
Dipole moment in unit cell = 0.0000 0.0000 0.7330 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9959
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.117866 -4.025288 -0.744074
----------------------------------------
Max 1.386839
Res 0.351743 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.332181 constrained
Stress-tensor-Voigt (kbar): -21.55 -30.65 -14.09 0.03 -0.90 0.97
(Free)E + p*V (eV/cell) -92189.0814
Target enthalpy (eV/cell) -92231.0043
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.470 0.214 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.179 0.228
2 11.217 0.470 0.213 1.977 1.979 1.974 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.173 0.219
3 11.266 0.489 0.218 1.977 1.983 1.972 1.975 1.969 0.008
0.003 0.002 0.005 0.009 0.232 0.186 0.238
4 11.206 0.489 0.193 1.980 1.975 1.975 1.985 1.972 0.007
0.006 0.002 0.002 0.009 0.234 0.159 0.216
5 11.226 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.178 0.226
6 11.207 0.464 0.211 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.220
13 11.213 0.346 0.244 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.244 0.223
15 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.225
17 11.219 0.376 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.244 0.220
19 11.206 0.355 0.257 1.983 1.975 1.967 1.977 1.976 0.004
0.007 0.006 0.006 0.006 0.221 0.238 0.229
21 11.213 0.347 0.243 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
23 11.205 0.399 0.212 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.236 0.219
25 11.200 0.375 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.226
26 11.215 0.395 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.231
27 11.206 0.390 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
28 11.210 0.391 0.215 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.228
29 11.197 0.369 0.227 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.225
30 11.210 0.391 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.206 0.404 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.215 0.410 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
41 11.205 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.193 0.378 0.217 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.230 0.228
45 11.199 0.399 0.204 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.218 0.412 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.227 0.233 0.228
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.740 1.895 -0.049 1.690 1.784 1.663 -0.084 -0.109 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.757 1.845 -0.032 1.758 1.759 1.683 -0.100 -0.098 -0.084
0.007 0.004 0.005 0.005 0.005
10 6.776 1.894 -0.052 1.707 1.872 1.624 -0.086 -0.135 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.780 1.889 -0.048 1.693 1.858 1.659 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.889 -0.048 1.708 1.844 1.651 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.819 1.875 -0.052 1.726 1.734 1.814 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.814 1.872 -0.051 1.729 1.752 1.787 -0.097 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.873 -0.050 1.736 1.735 1.790 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.790 1.871 -0.047 1.735 1.744 1.757 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.726 1.739 1.812 -0.096 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.734 1.750 1.761 -0.096 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.765 1.740 1.761 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.785 1.863 -0.041 1.758 1.717 1.760 -0.100 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.790 1.862 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.863 -0.046 1.775 1.727 1.777 -0.108 -0.098 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.766 1.740 1.760 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.810 1.864 -0.045 1.771 1.726 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.754 1.754 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.755 1.745 1.771 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.754 1.753 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.757 1.748 1.774 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.814 1.859 -0.043 1.749 1.760 1.767 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.745 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.750 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.773 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.769 1.748 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.649 1.683 0.007 0.176 0.364 0.173 0.018 0.011 0.014
0.023 0.046 0.055 0.042 0.037
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 943 MB
siesta: ==============================
Begin CG move = 82
==============================
outcoor: Atomic coordinates (fractional):
1.00379569 0.66011236 0.37692267 1 1 Zn
0.50589456 0.66268476 0.37722570 1 2 Zn
1.02258975 0.32746839 0.37744372 1 3 Zn
0.46739101 0.32737303 0.37502732 1 4 Zn
1.00398905 0.99510640 0.37666564 1 5 Zn
0.50486020 0.99247459 0.38001192 1 6 Zn
0.68727445 0.64465979 0.39066945 2 7 O
0.18340552 0.66112399 0.38893339 2 8 O
0.66290848 0.32771354 0.38921728 2 9 O
0.20689735 0.32788865 0.38409120 2 10 O
0.68553784 0.99304242 0.39054292 2 11 O
0.18387811 0.99405082 0.38861330 2 12 O
0.23579816 0.15170463 0.35207997 1 13 Zn
0.43172400 0.15032418 0.34806333 2 14 O
0.73521918 0.82441123 0.35875994 1 15 Zn
0.92736988 0.82720324 0.35228429 2 16 O
0.23484759 0.82799389 0.35588541 1 17 Zn
0.42963244 0.82867786 0.35273374 2 18 O
0.73582328 0.49456005 0.34866394 1 19 Zn
0.92918633 0.48797120 0.35291275 2 20 O
0.23531617 0.50483965 0.35201595 1 21 Zn
0.43042909 0.50306044 0.34774887 2 22 O
0.73477612 0.15289593 0.35343889 1 23 Zn
0.92867197 0.16654029 0.35300358 2 24 O
0.49309550 0.16071574 0.28265144 1 25 Zn
0.98452188 0.82841509 0.28619139 1 26 Zn
0.48545684 0.82895236 0.28625167 1 27 Zn
0.98509210 0.49483779 0.28600177 1 28 Zn
0.49316359 0.49563660 0.28311713 1 29 Zn
0.98478974 0.16176697 0.28621828 1 30 Zn
0.17821395 0.16087217 0.28706141 2 31 O
0.67927489 0.83123365 0.29111698 2 32 O
0.18071551 0.82796821 0.28899399 2 33 O
0.68590718 0.49659575 0.28669837 2 34 O
0.17760120 0.49536523 0.28692840 2 35 O
0.68527228 0.16404635 0.28835051 2 36 O
0.23565873 0.99423924 0.25239545 1 37 Zn
0.43129098 0.99343091 0.25171444 2 38 O
0.73543895 0.67067031 0.25265417 1 39 Zn
0.92994717 0.66230760 0.25259004 2 40 O
0.23505365 0.66182041 0.25233098 1 41 Zn
0.43082848 0.66388252 0.25183411 2 42 O
0.73657929 0.32833438 0.25154754 1 43 Zn
0.93028136 0.32776187 0.25256723 2 44 O
0.23553900 0.32794510 0.25232115 1 45 Zn
0.43018309 0.32912494 0.25231255 2 46 O
0.73565670 0.99398223 0.25296304 1 47 Zn
0.93020880 0.99522282 0.25255422 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.74042648 0.41702837 0.43713798 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 83
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2165 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000104 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0196 -92230.9203 -92230.9288 0.0413 -3.5410
Dipole moment in unit cell = 0.0000 0.0000 4.7653 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002297 Ry/Bohr/e
siesta: 2 -92231.5149 -92230.8859 -92230.8944 0.0666 -3.7923
Dipole moment in unit cell = 0.0000 0.0000 1.0318 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e
siesta: 3 -92231.0085 -92230.9335 -92230.9436 0.0277 -3.5542
Dipole moment in unit cell = 0.0000 0.0000 0.9845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 4 -92231.0076 -92230.9332 -92230.9416 0.0283 -3.5526
Dipole moment in unit cell = 0.0000 0.0000 0.9793 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 5 -92231.0059 -92230.9603 -92230.9687 0.0154 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.6312 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 6 -92231.0063 -92230.9732 -92230.9816 0.0170 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.7596 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 7 -92231.0022 -92230.9803 -92230.9888 0.0091 -3.5296
Dipole moment in unit cell = 0.0000 0.0000 0.7067 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 8 -92231.0015 -92230.9904 -92230.9988 0.0067 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.6738 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 9 -92231.0006 -92230.9959 -92231.0043 0.0017 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.6680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 10 -92231.0007 -92230.9966 -92231.0051 0.0017 -3.5350
Dipole moment in unit cell = 0.0000 0.0000 0.6701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 11 -92231.0006 -92230.9984 -92231.0068 0.0010 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.6662 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 12 -92231.0006 -92230.9984 -92231.0069 0.0009 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.6689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 13 -92231.0005 -92230.9994 -92231.0078 0.0003 -3.5349
Dipole moment in unit cell = 0.0000 0.0000 0.6700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9995
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.880348 -4.271538 -0.227874
----------------------------------------
Max 1.386584
Res 0.358149 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.480741 constrained
Stress-tensor-Voigt (kbar): -21.37 -30.25 -14.31 0.10 -0.98 1.02
(Free)E + p*V (eV/cell) -92189.3090
Target enthalpy (eV/cell) -92231.0079
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.468 0.215 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.228
2 11.217 0.473 0.212 1.977 1.980 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.171 0.219
3 11.268 0.491 0.216 1.977 1.982 1.972 1.975 1.969 0.008
0.004 0.003 0.006 0.009 0.232 0.186 0.239
4 11.208 0.494 0.189 1.980 1.975 1.976 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.234 0.159 0.216
5 11.224 0.473 0.210 1.979 1.982 1.972 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.177 0.226
6 11.205 0.461 0.212 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.219
13 11.214 0.349 0.242 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
15 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.234 0.240 0.225
17 11.218 0.374 0.224 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.220
19 11.202 0.346 0.265 1.983 1.975 1.965 1.977 1.976 0.004
0.007 0.006 0.006 0.006 0.221 0.235 0.230
21 11.214 0.351 0.241 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.207 0.403 0.209 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.007 0.006 0.006 0.223 0.236 0.218
25 11.202 0.377 0.223 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.226
26 11.216 0.397 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.231
27 11.206 0.390 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.226
28 11.209 0.388 0.217 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.229
29 11.195 0.367 0.227 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.224
30 11.207 0.387 0.215 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.228
37 11.207 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.216 0.411 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.228
41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.191 0.374 0.219 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.007 0.005 0.005 0.224 0.230 0.228
45 11.197 0.397 0.205 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.220 0.415 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.177 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.171 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.733 1.891 -0.048 1.691 1.772 1.663 -0.084 -0.104 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.777 1.888 -0.048 1.709 1.840 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.743 1.842 -0.029 1.753 1.747 1.679 -0.098 -0.094 -0.082
0.007 0.004 0.005 0.005 0.005
10 6.774 1.894 -0.052 1.705 1.871 1.624 -0.085 -0.135 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.780 1.888 -0.048 1.691 1.859 1.660 -0.084 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.888 -0.048 1.707 1.845 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.816 1.875 -0.051 1.726 1.731 1.812 -0.095 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.815 1.872 -0.051 1.730 1.752 1.788 -0.097 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.873 -0.050 1.735 1.735 1.789 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.789 1.872 -0.048 1.736 1.742 1.757 -0.096 -0.102 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.727 1.738 1.812 -0.096 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.798 1.871 -0.048 1.735 1.749 1.763 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.765 1.740 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.786 1.864 -0.041 1.758 1.718 1.761 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.789 1.861 -0.041 1.758 1.730 1.753 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.822 1.863 -0.047 1.780 1.727 1.780 -0.110 -0.097 -0.108
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.766 1.741 1.759 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.770 1.726 1.772 -0.105 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.817 1.860 -0.044 1.754 1.755 1.771 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.754 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.859 -0.043 1.754 1.752 1.768 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.757 1.748 1.773 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.043 1.750 1.762 1.767 -0.099 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.774 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.675 1.675 0.007 0.186 0.360 0.190 0.020 0.011 0.014
0.027 0.045 0.056 0.042 0.042
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 944 MB
siesta: ==============================
Begin CG move = 83
==============================
outcoor: Atomic coordinates (fractional):
1.00394421 0.66012388 0.37691695 1 1 Zn
0.50573808 0.66261619 0.37717282 1 2 Zn
1.02310155 0.32748414 0.37733677 1 3 Zn
0.46678581 0.32739494 0.37494185 1 4 Zn
1.00411055 0.99519409 0.37669018 1 5 Zn
0.50487718 0.99261879 0.37993399 1 6 Zn
0.68703890 0.64530192 0.39065302 2 7 O
0.18341082 0.66106711 0.38894105 2 8 O
0.66214584 0.32755506 0.38900542 2 9 O
0.20694391 0.32793935 0.38407780 2 10 O
0.68570835 0.99363266 0.39056959 2 11 O
0.18377823 0.99423125 0.38867715 2 12 O
0.23560716 0.15151751 0.35207620 1 13 Zn
0.43150343 0.15047072 0.34817850 2 14 O
0.73512396 0.82465543 0.35880098 1 15 Zn
0.92727102 0.82724611 0.35230072 2 16 O
0.23475969 0.82794766 0.35588621 1 17 Zn
0.42965019 0.82855223 0.35265564 2 18 O
0.73566665 0.49436037 0.34915837 1 19 Zn
0.92913749 0.48786660 0.35300041 2 20 O
0.23517131 0.50484481 0.35197843 1 21 Zn
0.43024850 0.50321105 0.34772187 2 22 O
0.73484448 0.15274320 0.35332042 1 23 Zn
0.92871315 0.16684940 0.35308062 2 24 O
0.49315008 0.16035159 0.28284057 1 25 Zn
0.98480305 0.82841292 0.28627232 1 26 Zn
0.48531795 0.82867371 0.28626677 1 27 Zn
0.98493395 0.49491598 0.28602616 1 28 Zn
0.49326456 0.49558889 0.28302568 1 29 Zn
0.98483883 0.16171736 0.28620665 1 30 Zn
0.17823699 0.16094213 0.28706665 2 31 O
0.67930296 0.83127540 0.29106804 2 32 O
0.18076475 0.82801943 0.28900018 2 33 O
0.68610413 0.49686167 0.28667415 2 34 O
0.17767239 0.49534074 0.28693398 2 35 O
0.68534218 0.16373294 0.28829886 2 36 O
0.23556356 0.99417324 0.25239668 1 37 Zn
0.43120772 0.99337572 0.25177948 2 38 O
0.73550019 0.67066942 0.25262366 1 39 Zn
0.93002032 0.66242228 0.25259716 2 40 O
0.23508215 0.66194065 0.25232574 1 41 Zn
0.43078533 0.66349008 0.25185535 2 42 O
0.73663923 0.32839222 0.25160609 1 43 Zn
0.93038373 0.32787233 0.25255561 2 44 O
0.23548111 0.32797613 0.25229500 1 45 Zn
0.43050375 0.32862806 0.25232153 2 46 O
0.73561085 0.99397899 0.25284697 1 47 Zn
0.93020906 0.99504291 0.25255697 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.73649316 0.41238697 0.43786027 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 84
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 1.0536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0111 -92231.0219 -92231.0304 0.0191 -3.5348
Dipole moment in unit cell = -0.0000 -0.0000 -2.4466 D
Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 2 -92231.3894 -92230.9535 -92230.9619 0.0513 -3.6905
Dipole moment in unit cell = 0.0000 0.0000 0.7014 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 3 -92231.0061 -92231.0206 -92231.0292 0.0150 -3.5264
Dipole moment in unit cell = 0.0000 0.0000 0.6867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 4 -92231.0060 -92231.0204 -92231.0288 0.0146 -3.5264
Dipole moment in unit cell = 0.0000 0.0000 0.7307 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 5 -92231.0057 -92231.0101 -92231.0185 0.0073 -3.5418
Dipole moment in unit cell = 0.0000 0.0000 0.6742 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 6 -92231.0057 -92231.0100 -92231.0184 0.0074 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.6707 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 7 -92231.0049 -92231.0051 -92231.0136 0.0032 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.6831 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 8 -92231.0049 -92231.0049 -92231.0133 0.0033 -3.5328
Dipole moment in unit cell = 0.0000 0.0000 0.6962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 9 -92231.0046 -92231.0041 -92231.0125 0.0008 -3.5322
Dipole moment in unit cell = 0.0000 0.0000 0.7002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 10 -92231.0046 -92231.0041 -92231.0125 0.0007 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.6963 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 11 -92231.0046 -92231.0042 -92231.0127 0.0004 -3.5321
Dipole moment in unit cell = 0.0000 0.0000 0.6920 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0044
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.974361 -4.159571 -0.496709
----------------------------------------
Max 1.386899
Res 0.354199 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.399654 constrained
Stress-tensor-Voigt (kbar): -21.46 -30.44 -14.17 0.07 -0.94 0.99
(Free)E + p*V (eV/cell) -92189.2200
Target enthalpy (eV/cell) -92231.0128
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.469 0.215 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.228
2 11.217 0.472 0.212 1.977 1.980 1.974 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.172 0.219
3 11.267 0.490 0.217 1.977 1.983 1.972 1.975 1.969 0.008
0.003 0.003 0.005 0.009 0.232 0.186 0.238
4 11.207 0.492 0.191 1.980 1.975 1.976 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.234 0.159 0.216
5 11.225 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.177 0.226
6 11.206 0.462 0.211 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.219
13 11.213 0.348 0.243 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
15 11.232 0.402 0.214 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.225
17 11.218 0.375 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.220
19 11.204 0.350 0.261 1.983 1.975 1.966 1.977 1.976 0.004
0.007 0.006 0.006 0.006 0.221 0.236 0.229
21 11.213 0.349 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
23 11.206 0.401 0.211 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.236 0.218
25 11.201 0.376 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.226
26 11.215 0.396 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.231
27 11.206 0.390 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.226
28 11.209 0.389 0.216 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.229
29 11.196 0.368 0.227 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.224
30 11.208 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.206 0.405 0.202 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.216 0.411 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.192 0.376 0.218 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.230 0.228
45 11.198 0.398 0.205 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.219 0.413 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.234 0.229 0.224
52 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.171 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.737 1.893 -0.049 1.691 1.778 1.663 -0.084 -0.107 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.709 1.840 1.650 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.750 1.843 -0.031 1.756 1.752 1.681 -0.099 -0.095 -0.083
0.007 0.004 0.005 0.005 0.005
10 6.775 1.894 -0.052 1.706 1.871 1.624 -0.085 -0.135 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.780 1.889 -0.048 1.691 1.859 1.659 -0.084 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.888 -0.048 1.708 1.845 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.817 1.875 -0.052 1.726 1.733 1.813 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.815 1.872 -0.051 1.730 1.752 1.787 -0.097 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.873 -0.050 1.736 1.735 1.790 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.790 1.871 -0.048 1.735 1.743 1.757 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.727 1.739 1.812 -0.096 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.798 1.871 -0.048 1.734 1.749 1.762 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.765 1.740 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.786 1.864 -0.041 1.758 1.717 1.761 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.790 1.861 -0.041 1.759 1.730 1.754 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.819 1.863 -0.046 1.778 1.727 1.779 -0.109 -0.098 -0.108
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.766 1.741 1.760 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.864 -0.045 1.771 1.726 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.817 1.860 -0.044 1.754 1.755 1.770 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.754 1.746 1.770 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.813 1.859 -0.043 1.754 1.752 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.757 1.748 1.774 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.749 1.761 1.767 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.746 1.769 -0.101 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.774 1.751 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.663 1.679 0.007 0.182 0.362 0.182 0.019 0.011 0.014
0.025 0.045 0.056 0.042 0.040
mulliken: Qtot = 867.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0312
* Maximum dynamic memory allocated = 946 MB
siesta: ==============================
Begin CG move = 84
==============================
outcoor: Atomic coordinates (fractional):
1.00428577 0.66017714 0.37704328 1 1 Zn
0.50605418 0.66221096 0.37718883 1 2 Zn
1.02299627 0.32744751 0.37743095 1 3 Zn
0.46824566 0.32724010 0.37525433 1 4 Zn
1.00443981 0.99511796 0.37684139 1 5 Zn
0.50494688 0.99341891 0.38005470 1 6 Zn
0.68746377 0.64334519 0.39101137 2 7 O
0.18357095 0.66126054 0.38887030 2 8 O
0.66416570 0.32960694 0.38971244 2 9 O
0.20682385 0.32799873 0.38420962 2 10 O
0.68562718 0.99309681 0.39049600 2 11 O
0.18399804 0.99421697 0.38854836 2 12 O
0.23599935 0.15178264 0.35214012 1 13 Zn
0.43240384 0.15093115 0.34824125 2 14 O
0.73514432 0.82424373 0.35881460 1 15 Zn
0.92707674 0.82707523 0.35224871 2 16 O
0.23496073 0.82777701 0.35577718 1 17 Zn
0.42991472 0.82839072 0.35285535 2 18 O
0.73576968 0.49454111 0.34809463 1 19 Zn
0.92930717 0.48818626 0.35277748 2 20 O
0.23540659 0.50460666 0.35218304 1 21 Zn
0.43111590 0.50259691 0.34803271 2 22 O
0.73450225 0.15303305 0.35383069 1 23 Zn
0.92871650 0.16616118 0.35291135 2 24 O
0.49284907 0.16126808 0.28277093 1 25 Zn
0.98542357 0.82848561 0.28610084 1 26 Zn
0.48511254 0.82914236 0.28638676 1 27 Zn
0.98512660 0.49458208 0.28588623 1 28 Zn
0.49261559 0.49617798 0.28307488 1 29 Zn
0.98471008 0.16185604 0.28625804 1 30 Zn
0.17845202 0.16087015 0.28698641 2 31 O
0.67981175 0.83026412 0.29113679 2 32 O
0.18068949 0.82803718 0.28894420 2 33 O
0.68496208 0.49631987 0.28615650 2 34 O
0.17792100 0.49539566 0.28689731 2 35 O
0.68527363 0.16428841 0.28849245 2 36 O
0.23524761 0.99411285 0.25238151 1 37 Zn
0.43114475 0.99377269 0.25174901 2 38 O
0.73542476 0.67109630 0.25237858 1 39 Zn
0.92947997 0.66199661 0.25259401 2 40 O
0.23503937 0.66212985 0.25234911 1 41 Zn
0.43094802 0.66394890 0.25200574 2 42 O
0.73679749 0.32800451 0.25153172 1 43 Zn
0.93019752 0.32801614 0.25247633 2 44 O
0.23508295 0.32801778 0.25239186 1 45 Zn
0.43017466 0.32943290 0.25218788 2 46 O
0.73557330 0.99392050 0.25292928 1 47 Zn
0.92980635 0.99525270 0.25257457 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.74416155 0.42264969 0.43563777 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 85
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.1487 D
Electric field for dipole correction = 0.000000 0.000000 0.000072 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0909 -92231.0266 -92231.0350 0.0568 -3.5535
Dipole moment in unit cell = 0.0000 0.0000 7.6148 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003670 Ry/Bohr/e
siesta: 2 -92233.0565 -92230.7543 -92230.7629 0.4201 -3.7006
Dipole moment in unit cell = 0.0000 0.0000 0.2456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000118 Ry/Bohr/e
siesta: 3 -92231.0700 -92231.0265 -92231.1022 0.0452 -3.5510
Dipole moment in unit cell = 0.0000 0.0000 0.6345 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: 4 -92231.0610 -92231.0250 -92231.0335 0.0363 -3.5541
Dipole moment in unit cell = 0.0000 0.0000 0.7742 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 5 -92231.0582 -92231.0258 -92231.0342 0.0307 -3.5518
Dipole moment in unit cell = 0.0000 0.0000 0.6361 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 6 -92231.0595 -92231.0333 -92231.0417 0.0189 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.4778 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 7 -92231.0570 -92231.0393 -92231.0478 0.0103 -3.5224
Dipole moment in unit cell = 0.0000 0.0000 0.6430 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 8 -92231.0545 -92231.0416 -92231.0501 0.0067 -3.5391
Dipole moment in unit cell = 0.0000 0.0000 0.5992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 9 -92231.0545 -92231.0425 -92231.0510 0.0065 -3.5373
Dipole moment in unit cell = 0.0000 0.0000 0.5853 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 10 -92231.0534 -92231.0469 -92231.0554 0.0015 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.5961 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 11 -92231.0534 -92231.0470 -92231.0555 0.0015 -3.5402
Dipole moment in unit cell = 0.0000 0.0000 0.5971 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e
siesta: 12 -92231.0534 -92231.0494 -92231.0579 0.0009 -3.5401
Dipole moment in unit cell = 0.0000 0.0000 0.6009 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: 13 -92231.0533 -92231.0503 -92231.0587 0.0007 -3.5397
Dipole moment in unit cell = 0.0000 0.0000 0.6009 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: 14 -92231.0533 -92231.0512 -92231.0596 0.0004 -3.5392
Dipole moment in unit cell = 0.0000 0.0000 0.6013 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0524
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.859738 -4.392209 -0.140987
----------------------------------------
Max 1.386031
Res 0.352203 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.356448 constrained
Stress-tensor-Voigt (kbar): -21.37 -30.19 -14.40 0.08 -0.96 1.04
(Free)E + p*V (eV/cell) -92189.3424
Target enthalpy (eV/cell) -92231.0608
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.229 0.467 0.216 1.979 1.981 1.972 1.979 1.970 0.007
0.004 0.002 0.003 0.008 0.234 0.179 0.228
2 11.216 0.472 0.212 1.977 1.979 1.974 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.170 0.219
3 11.269 0.492 0.216 1.977 1.982 1.972 1.975 1.969 0.008
0.004 0.003 0.006 0.009 0.232 0.187 0.239
4 11.205 0.492 0.190 1.980 1.975 1.976 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.233 0.159 0.216
5 11.224 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.177 0.225
6 11.205 0.461 0.212 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.215 0.351 0.242 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
15 11.232 0.404 0.213 1.982 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.233 0.239 0.225
17 11.217 0.374 0.224 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.204 0.349 0.265 1.984 1.975 1.965 1.976 1.976 0.004
0.007 0.006 0.006 0.006 0.220 0.234 0.230
21 11.215 0.352 0.240 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.208 0.405 0.209 1.983 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.006 0.006 0.223 0.236 0.218
25 11.203 0.380 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.209 0.394 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.226 0.226
28 11.209 0.387 0.217 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.229
29 11.192 0.364 0.229 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.224
30 11.208 0.389 0.214 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.228
37 11.206 0.404 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.213 0.406 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.228
41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.189 0.371 0.220 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.197 0.396 0.206 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.221 0.418 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.176 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.172 0.338 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.226 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.727 1.889 -0.047 1.692 1.762 1.663 -0.085 -0.101 -0.076
0.007 0.005 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.709 1.840 1.651 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.746 1.842 -0.030 1.755 1.749 1.682 -0.099 -0.095 -0.083
0.007 0.004 0.005 0.005 0.005
10 6.775 1.894 -0.052 1.705 1.870 1.625 -0.085 -0.135 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.781 1.888 -0.048 1.688 1.861 1.661 -0.083 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.779 1.888 -0.048 1.708 1.845 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.817 1.876 -0.052 1.726 1.731 1.813 -0.095 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.813 1.872 -0.050 1.730 1.751 1.785 -0.097 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.810 1.873 -0.050 1.734 1.735 1.789 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.786 1.872 -0.048 1.736 1.740 1.754 -0.096 -0.102 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.726 1.739 1.813 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.735 1.747 1.762 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.740 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.785 1.864 -0.041 1.758 1.715 1.762 -0.100 -0.100 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.732 1.753 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.822 1.863 -0.047 1.781 1.727 1.780 -0.110 -0.098 -0.108
0.008 0.006 0.006 0.008 0.006
35 6.806 1.862 -0.044 1.765 1.741 1.760 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.806 1.864 -0.045 1.769 1.724 1.772 -0.105 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.753 1.754 1.770 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.754 1.747 1.769 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.753 1.752 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.859 -0.043 1.758 1.749 1.774 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.043 1.750 1.760 1.768 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.747 1.768 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.773 1.752 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.748 1.783 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.680 1.651 0.007 0.193 0.361 0.202 0.021 0.009 0.015
0.030 0.046 0.057 0.043 0.045
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 947 MB
siesta: ==============================
Begin CG move = 85
==============================
outcoor: Atomic coordinates (fractional):
1.00462733 0.66023040 0.37716961 1 1 Zn
0.50637028 0.66180573 0.37720485 1 2 Zn
1.02289098 0.32741088 0.37752513 1 3 Zn
0.46970550 0.32708525 0.37556680 1 4 Zn
1.00476907 0.99504183 0.37699261 1 5 Zn
0.50501659 0.99421904 0.38017540 1 6 Zn
0.68788864 0.64138845 0.39136971 2 7 O
0.18373107 0.66145396 0.38879955 2 8 O
0.66618556 0.33165883 0.39041945 2 9 O
0.20670378 0.32805811 0.38434144 2 10 O
0.68554601 0.99256096 0.39042241 2 11 O
0.18421784 0.99420268 0.38841956 2 12 O
0.23639155 0.15204777 0.35220404 1 13 Zn
0.43330425 0.15139157 0.34830401 2 14 O
0.73516467 0.82383202 0.35882823 1 15 Zn
0.92688245 0.82690435 0.35219670 2 16 O
0.23516177 0.82760635 0.35566814 1 17 Zn
0.43017925 0.82822921 0.35305506 2 18 O
0.73587271 0.49472185 0.34703089 1 19 Zn
0.92947685 0.48850593 0.35255454 2 20 O
0.23564187 0.50436850 0.35238765 1 21 Zn
0.43198330 0.50198277 0.34834354 2 22 O
0.73416002 0.15332290 0.35434095 1 23 Zn
0.92871984 0.16547296 0.35274208 2 24 O
0.49254806 0.16218458 0.28270130 1 25 Zn
0.98604410 0.82855830 0.28592936 1 26 Zn
0.48490713 0.82961101 0.28650676 1 27 Zn
0.98531926 0.49424818 0.28574630 1 28 Zn
0.49196661 0.49676708 0.28312409 1 29 Zn
0.98458133 0.16199473 0.28630943 1 30 Zn
0.17866706 0.16079817 0.28690616 2 31 O
0.68032055 0.82925284 0.29120554 2 32 O
0.18061423 0.82805493 0.28888822 2 33 O
0.68382003 0.49577808 0.28563885 2 34 O
0.17816961 0.49545059 0.28686064 2 35 O
0.68520508 0.16484387 0.28868605 2 36 O
0.23493166 0.99405245 0.25236635 1 37 Zn
0.43108177 0.99416965 0.25171854 2 38 O
0.73534934 0.67152318 0.25213350 1 39 Zn
0.92893961 0.66157093 0.25259087 2 40 O
0.23499659 0.66231905 0.25237247 1 41 Zn
0.43111071 0.66440772 0.25215613 2 42 O
0.73695576 0.32761681 0.25145735 1 43 Zn
0.93001131 0.32815994 0.25239706 2 44 O
0.23468479 0.32805944 0.25248871 1 45 Zn
0.42984556 0.33023774 0.25205423 2 46 O
0.73553575 0.99386202 0.25301160 1 47 Zn
0.92940363 0.99546249 0.25259217 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75182994 0.43291242 0.43341528 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 86
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2093 D
Electric field for dipole correction = 0.000000 0.000000 0.000101 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1197 -92231.0633 -92231.0717 0.0669 -3.5585
Dipole moment in unit cell = 0.0000 0.0000 7.4361 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003584 Ry/Bohr/e
siesta: 2 -92232.9251 -92230.7884 -92230.7970 0.3202 -3.7091
Dipole moment in unit cell = 0.0000 0.0000 0.2571 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000124 Ry/Bohr/e
siesta: 3 -92231.0961 -92231.0631 -92231.1220 0.0499 -3.5565
Dipole moment in unit cell = 0.0000 0.0000 0.5596 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 4 -92231.0896 -92231.0620 -92231.0705 0.0386 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 0.6877 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 5 -92231.0856 -92231.0627 -92231.0712 0.0291 -3.5547
Dipole moment in unit cell = 0.0000 0.0000 0.5534 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e
siesta: 6 -92231.0857 -92231.0665 -92231.0749 0.0175 -3.5257
Dipole moment in unit cell = 0.0000 0.0000 0.5301 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 7 -92231.0826 -92231.0703 -92231.0787 0.0086 -3.5339
Dipole moment in unit cell = 0.0000 0.0000 0.5654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 8 -92231.0824 -92231.0722 -92231.0807 0.0053 -3.5440
Dipole moment in unit cell = 0.0000 0.0000 0.5160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 9 -92231.0813 -92231.0753 -92231.0837 0.0025 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.5225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 10 -92231.0812 -92231.0762 -92231.0846 0.0015 -3.5448
Dipole moment in unit cell = 0.0000 0.0000 0.5243 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 11 -92231.0812 -92231.0781 -92231.0865 0.0010 -3.5447
Dipole moment in unit cell = 0.0000 0.0000 0.5291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 12 -92231.0812 -92231.0783 -92231.0867 0.0009 -3.5448
Dipole moment in unit cell = 0.0000 0.0000 0.5304 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 13 -92231.0812 -92231.0795 -92231.0880 0.0004 -3.5439
Dipole moment in unit cell = 0.0000 0.0000 0.5303 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0796
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.869209 -4.571418 -0.211619
----------------------------------------
Max 1.385360
Res 0.354415 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.389202 constrained
Stress-tensor-Voigt (kbar): -21.20 -29.90 -14.54 0.12 -0.94 1.10
(Free)E + p*V (eV/cell) -92189.5727
Target enthalpy (eV/cell) -92231.0880
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.230 0.465 0.217 1.978 1.981 1.972 1.979 1.970 0.007
0.004 0.002 0.003 0.008 0.234 0.179 0.229
2 11.214 0.473 0.212 1.977 1.979 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.169 0.218
3 11.272 0.493 0.215 1.977 1.982 1.973 1.974 1.969 0.008
0.004 0.003 0.006 0.009 0.231 0.189 0.239
4 11.204 0.493 0.189 1.980 1.975 1.976 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.233 0.158 0.216
5 11.224 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.177 0.225
6 11.203 0.460 0.212 1.980 1.979 1.975 1.978 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.216 0.354 0.240 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
15 11.232 0.406 0.211 1.982 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.232 0.239 0.226
17 11.216 0.373 0.225 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.205 0.350 0.269 1.984 1.975 1.963 1.976 1.976 0.004
0.007 0.006 0.006 0.006 0.220 0.231 0.231
21 11.216 0.355 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.210 0.409 0.206 1.983 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.223 0.235 0.218
25 11.205 0.383 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.217 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
27 11.211 0.398 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.226 0.226
28 11.209 0.385 0.218 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.224 0.229
29 11.189 0.360 0.230 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.223
30 11.208 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.227
37 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.210 0.401 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.228
41 11.206 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.187 0.366 0.223 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.197 0.394 0.207 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.223 0.422 0.196 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.174 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.224
52 11.172 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.175 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.719 1.883 -0.043 1.695 1.749 1.664 -0.086 -0.096 -0.075
0.007 0.005 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.709 1.840 1.652 -0.084 -0.134 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.738 1.839 -0.028 1.753 1.742 1.681 -0.099 -0.092 -0.082
0.007 0.004 0.004 0.005 0.005
10 6.775 1.894 -0.052 1.704 1.870 1.627 -0.085 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.782 1.887 -0.048 1.685 1.863 1.663 -0.083 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.780 1.888 -0.048 1.708 1.846 1.650 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.817 1.876 -0.052 1.726 1.730 1.814 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.811 1.872 -0.050 1.731 1.751 1.782 -0.098 -0.104 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.808 1.873 -0.050 1.733 1.735 1.787 -0.095 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.783 1.874 -0.049 1.736 1.738 1.751 -0.097 -0.101 -0.103
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.725 1.739 1.814 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.736 1.746 1.762 -0.096 -0.102 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.762 1.741 1.761 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.784 1.864 -0.041 1.757 1.712 1.764 -0.100 -0.100 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.042 1.761 1.733 1.753 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.825 1.862 -0.047 1.784 1.727 1.781 -0.111 -0.097 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.764 1.742 1.760 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.804 1.864 -0.045 1.768 1.723 1.771 -0.105 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
38 6.814 1.860 -0.043 1.752 1.753 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.754 1.748 1.768 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.753 1.752 1.771 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.818 1.859 -0.043 1.758 1.750 1.774 -0.102 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.043 1.750 1.759 1.769 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.748 1.767 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.833 1.858 -0.046 1.771 1.750 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.752 1.784 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.768 1.747 1.783 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.698 1.621 0.007 0.202 0.360 0.224 0.024 0.009 0.016
0.035 0.046 0.059 0.043 0.051
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 948 MB
siesta: ==============================
Begin CG move = 86
==============================
outcoor: Atomic coordinates (fractional):
1.00496890 0.66028366 0.37729594 1 1 Zn
0.50668638 0.66140050 0.37722087 1 2 Zn
1.02278570 0.32737426 0.37761931 1 3 Zn
0.47116535 0.32693040 0.37587928 1 4 Zn
1.00509834 0.99496571 0.37714382 1 5 Zn
0.50508629 0.99501917 0.38029611 1 6 Zn
0.68831351 0.63943172 0.39172806 2 7 O
0.18389120 0.66164739 0.38872881 2 8 O
0.66820542 0.33371072 0.39112647 2 9 O
0.20658372 0.32811749 0.38447325 2 10 O
0.68546484 0.99202511 0.39034881 2 11 O
0.18443764 0.99418839 0.38829077 2 12 O
0.23678374 0.15231291 0.35226797 1 13 Zn
0.43420466 0.15185199 0.34836676 2 14 O
0.73518502 0.82342032 0.35884185 1 15 Zn
0.92668817 0.82673346 0.35214470 2 16 O
0.23536281 0.82743570 0.35555911 1 17 Zn
0.43044377 0.82806771 0.35325476 2 18 O
0.73597574 0.49490260 0.34596716 1 19 Zn
0.92964653 0.48882560 0.35233161 2 20 O
0.23587714 0.50413034 0.35259226 1 21 Zn
0.43285071 0.50136864 0.34865438 2 22 O
0.73381779 0.15361275 0.35485122 1 23 Zn
0.92872319 0.16478474 0.35257281 2 24 O
0.49224705 0.16310107 0.28263166 1 25 Zn
0.98666462 0.82863099 0.28575788 1 26 Zn
0.48470171 0.83007966 0.28662675 1 27 Zn
0.98551191 0.49391428 0.28560637 1 28 Zn
0.49131764 0.49735617 0.28317329 1 29 Zn
0.98445259 0.16213341 0.28636081 1 30 Zn
0.17888210 0.16072619 0.28682591 2 31 O
0.68082935 0.82824156 0.29127428 2 32 O
0.18053897 0.82807267 0.28883224 2 33 O
0.68267799 0.49523629 0.28512120 2 34 O
0.17841821 0.49550551 0.28682397 2 35 O
0.68513653 0.16539934 0.28887964 2 36 O
0.23461572 0.99399205 0.25235118 1 37 Zn
0.43101880 0.99456662 0.25168807 2 38 O
0.73527391 0.67195006 0.25188842 1 39 Zn
0.92839926 0.66114525 0.25258773 2 40 O
0.23495381 0.66250825 0.25239584 1 41 Zn
0.43127340 0.66486654 0.25230652 2 42 O
0.73711402 0.32722910 0.25138298 1 43 Zn
0.92982510 0.32830374 0.25231778 2 44 O
0.23428663 0.32810109 0.25258556 1 45 Zn
0.42951646 0.33104257 0.25192058 2 46 O
0.73549820 0.99380353 0.25309392 1 47 Zn
0.92900092 0.99567229 0.25260977 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75949833 0.44317514 0.43119278 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 87
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2417 D
Electric field for dipole correction = 0.000000 0.000000 0.000116 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1345 -92231.0907 -92231.0992 0.0790 -3.5602
Dipole moment in unit cell = 0.0000 0.0000 7.2162 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003478 Ry/Bohr/e
siesta: 2 -92232.7911 -92230.8146 -92230.8232 0.2303 -3.6944
Dipole moment in unit cell = 0.0000 0.0000 0.3028 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000146 Ry/Bohr/e
siesta: 3 -92231.1093 -92231.0903 -92231.1232 0.0548 -3.5590
Dipole moment in unit cell = 0.0000 0.0000 0.5321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 4 -92231.1050 -92231.0890 -92231.0974 0.0441 -3.5611
Dipole moment in unit cell = 0.0000 0.0000 0.6694 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 5 -92231.0997 -92231.0883 -92231.0967 0.0242 -3.5521
Dipole moment in unit cell = 0.0000 0.0000 0.5011 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: 6 -92231.1012 -92231.0871 -92231.0955 0.0184 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.5845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 7 -92231.0974 -92231.0872 -92231.0956 0.0093 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.5191 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 8 -92231.0975 -92231.0878 -92231.0963 0.0056 -3.5467
Dipole moment in unit cell = 0.0000 0.0000 0.5113 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 9 -92231.0964 -92231.0898 -92231.0982 0.0026 -3.5485
Dipole moment in unit cell = 0.0000 0.0000 0.4713 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 10 -92231.0962 -92231.0907 -92231.0992 0.0018 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 0.4675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 11 -92231.0962 -92231.0926 -92231.1010 0.0009 -3.5465
Dipole moment in unit cell = 0.0000 0.0000 0.4789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 12 -92231.0962 -92231.0929 -92231.1013 0.0010 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 0.4778 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 13 -92231.0962 -92231.0943 -92231.1027 0.0003 -3.5455
Dipole moment in unit cell = 0.0000 0.0000 0.4791 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0944
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.829914 -4.607054 -0.273379
----------------------------------------
Max 1.384573
Res 0.361124 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.637565 constrained
Stress-tensor-Voigt (kbar): -21.05 -29.65 -14.69 0.16 -0.89 1.15
(Free)E + p*V (eV/cell) -92189.7416
Target enthalpy (eV/cell) -92231.1028
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.464 0.218 1.978 1.981 1.972 1.978 1.970 0.008
0.004 0.002 0.003 0.008 0.235 0.181 0.230
2 11.212 0.473 0.212 1.976 1.979 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.167 0.217
3 11.275 0.496 0.213 1.977 1.982 1.973 1.974 1.968 0.008
0.004 0.003 0.006 0.009 0.231 0.190 0.240
4 11.204 0.494 0.189 1.980 1.975 1.977 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.232 0.158 0.215
5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.176 0.225
6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.217 0.357 0.239 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.231 0.408 0.210 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.230 0.239 0.226
17 11.215 0.372 0.225 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.206 0.352 0.273 1.984 1.975 1.962 1.975 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.228 0.232
21 11.218 0.358 0.238 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.213 0.414 0.203 1.983 1.974 1.976 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.224 0.235 0.217
25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.217 0.401 0.208 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.214 0.402 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.208 0.383 0.220 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.230
29 11.187 0.357 0.232 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.223
30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.205 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.207 0.396 0.210 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.228
41 11.206 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.184 0.362 0.225 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.196 0.393 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.225 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.175 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.224
52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.174 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.712 1.874 -0.039 1.700 1.738 1.666 -0.088 -0.093 -0.074
0.007 0.005 0.006 0.006 0.005
8 6.779 1.887 -0.048 1.709 1.840 1.653 -0.084 -0.134 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.726 1.836 -0.026 1.749 1.733 1.677 -0.098 -0.090 -0.080
0.007 0.005 0.004 0.005 0.004
10 6.774 1.894 -0.052 1.702 1.869 1.628 -0.084 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.783 1.886 -0.048 1.682 1.866 1.665 -0.082 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.780 1.887 -0.048 1.708 1.847 1.650 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.817 1.876 -0.052 1.726 1.729 1.815 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.732 1.750 1.779 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.806 1.873 -0.050 1.732 1.735 1.786 -0.094 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.779 1.876 -0.050 1.737 1.736 1.747 -0.097 -0.100 -0.102
0.007 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.724 1.740 1.815 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.757 1.710 1.765 -0.100 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.795 1.862 -0.042 1.762 1.734 1.753 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.828 1.862 -0.047 1.788 1.726 1.782 -0.112 -0.097 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.801 1.865 -0.044 1.767 1.721 1.770 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.813 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.859 -0.042 1.754 1.750 1.767 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.753 1.751 1.772 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.044 1.759 1.750 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.043 1.750 1.759 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.750 1.766 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.715 1.588 0.007 0.210 0.359 0.247 0.027 0.010 0.018
0.041 0.047 0.061 0.044 0.055
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 949 MB
siesta: ==============================
Begin CG move = 87
==============================
outcoor: Atomic coordinates (fractional):
1.00531046 0.66033691 0.37742227 1 1 Zn
0.50700247 0.66099527 0.37723688 1 2 Zn
1.02268041 0.32733763 0.37771349 1 3 Zn
0.47262519 0.32677556 0.37619176 1 4 Zn
1.00542760 0.99488958 0.37729503 1 5 Zn
0.50515599 0.99581930 0.38041682 1 6 Zn
0.68873837 0.63747499 0.39208641 2 7 O
0.18405132 0.66184082 0.38865806 2 8 O
0.67022528 0.33576260 0.39183349 2 9 O
0.20646365 0.32817687 0.38460507 2 10 O
0.68538367 0.99148926 0.39027522 2 11 O
0.18465745 0.99417410 0.38816197 2 12 O
0.23717593 0.15257804 0.35233189 1 13 Zn
0.43510508 0.15231242 0.34842951 2 14 O
0.73520538 0.82300862 0.35885548 1 15 Zn
0.92649388 0.82656258 0.35209269 2 16 O
0.23556385 0.82726504 0.35545008 1 17 Zn
0.43070830 0.82790620 0.35345447 2 18 O
0.73607877 0.49508334 0.34490342 1 19 Zn
0.92981621 0.48914527 0.35210868 2 20 O
0.23611242 0.50389219 0.35279687 1 21 Zn
0.43371811 0.50075450 0.34896521 2 22 O
0.73347556 0.15390260 0.35536148 1 23 Zn
0.92872653 0.16409652 0.35240354 2 24 O
0.49194604 0.16401756 0.28256202 1 25 Zn
0.98728515 0.82870368 0.28558640 1 26 Zn
0.48449630 0.83054832 0.28674674 1 27 Zn
0.98570456 0.49358037 0.28546644 1 28 Zn
0.49066867 0.49794526 0.28322249 1 29 Zn
0.98432384 0.16227210 0.28641220 1 30 Zn
0.17909714 0.16065422 0.28674567 2 31 O
0.68133815 0.82723028 0.29134303 2 32 O
0.18046371 0.82809042 0.28877626 2 33 O
0.68153594 0.49469449 0.28460355 2 34 O
0.17866682 0.49556044 0.28678730 2 35 O
0.68506797 0.16595480 0.28907323 2 36 O
0.23429977 0.99393165 0.25233601 1 37 Zn
0.43095582 0.99496358 0.25165761 2 38 O
0.73519849 0.67237695 0.25164333 1 39 Zn
0.92785891 0.66071957 0.25258458 2 40 O
0.23491103 0.66269744 0.25241921 1 41 Zn
0.43143609 0.66532536 0.25245691 2 42 O
0.73727228 0.32684140 0.25130861 1 43 Zn
0.92963888 0.32844754 0.25223851 2 44 O
0.23388847 0.32814274 0.25268241 1 45 Zn
0.42918737 0.33184741 0.25178693 2 46 O
0.73546065 0.99374504 0.25317623 1 47 Zn
0.92859820 0.99588208 0.25262737 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76716672 0.45343787 0.42897028 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 88
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2441 D
Electric field for dipole correction = 0.000000 0.000000 0.000118 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1166 -92231.0881 -92231.0966 0.0917 -3.5603
Dipole moment in unit cell = 0.0000 0.0000 6.8227 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003288 Ry/Bohr/e
siesta: 2 -92232.5301 -92230.8235 -92230.8320 0.2144 -3.6853
Dipole moment in unit cell = 0.0000 0.0000 0.4160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 3 -92231.0904 -92231.0861 -92231.1034 0.0569 -3.5608
Dipole moment in unit cell = 0.0000 0.0000 0.5759 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 4 -92231.0887 -92231.0848 -92231.0932 0.0475 -3.5625
Dipole moment in unit cell = 0.0000 0.0000 0.7181 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e
siesta: 5 -92231.0848 -92231.0770 -92231.0854 0.0194 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.4720 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 6 -92231.0891 -92231.0721 -92231.0805 0.0211 -3.5207
Dipole moment in unit cell = 0.0000 0.0000 0.6135 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: 7 -92231.0832 -92231.0709 -92231.0793 0.0124 -3.5377
Dipole moment in unit cell = 0.0000 0.0000 0.4871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 8 -92231.0821 -92231.0688 -92231.0773 0.0079 -3.5483
Dipole moment in unit cell = 0.0000 0.0000 0.4449 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 9 -92231.0806 -92231.0712 -92231.0796 0.0029 -3.5478
Dipole moment in unit cell = 0.0000 0.0000 0.4323 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: 10 -92231.0804 -92231.0720 -92231.0804 0.0019 -3.5468
Dipole moment in unit cell = 0.0000 0.0000 0.4375 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: 11 -92231.0803 -92231.0749 -92231.0834 0.0011 -3.5467
Dipole moment in unit cell = 0.0000 0.0000 0.4364 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: 12 -92231.0803 -92231.0751 -92231.0835 0.0010 -3.5467
Dipole moment in unit cell = 0.0000 0.0000 0.4389 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e
siesta: 13 -92231.0802 -92231.0774 -92231.0859 0.0003 -3.5457
Dipole moment in unit cell = 0.0000 0.0000 0.4389 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0774
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.723686 -4.561622 -0.119321
----------------------------------------
Max 1.383772
Res 0.370825 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.829571 constrained
Stress-tensor-Voigt (kbar): -20.89 -29.41 -14.86 0.23 -0.83 1.19
(Free)E + p*V (eV/cell) -92189.8722
Target enthalpy (eV/cell) -92231.0859
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.236 0.465 0.219 1.977 1.980 1.972 1.977 1.970 0.008
0.004 0.002 0.004 0.008 0.235 0.183 0.231
2 11.209 0.474 0.211 1.976 1.979 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.166 0.216
3 11.278 0.500 0.212 1.977 1.982 1.973 1.974 1.968 0.008
0.004 0.003 0.006 0.009 0.231 0.191 0.240
4 11.205 0.496 0.188 1.980 1.975 1.977 1.986 1.972 0.007
0.006 0.003 0.002 0.009 0.232 0.158 0.215
5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.176 0.225
6 11.201 0.458 0.212 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.219 0.360 0.237 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.231 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.229 0.239 0.227
17 11.214 0.371 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.220
19 11.207 0.356 0.275 1.984 1.975 1.961 1.974 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.224 0.232
21 11.219 0.360 0.237 1.983 1.973 1.978 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.222
23 11.216 0.419 0.200 1.983 1.974 1.976 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.224 0.235 0.217
25 11.209 0.390 0.217 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
26 11.218 0.403 0.208 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.217 0.406 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.208 0.380 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.230
29 11.184 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.223
30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.227
37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.204 0.390 0.213 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.228
41 11.206 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.182 0.357 0.228 1.982 1.975 1.974 1.980 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.195 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.228 0.430 0.192 1.984 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.223
52 11.171 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.708 1.865 -0.035 1.707 1.730 1.667 -0.090 -0.091 -0.073
0.007 0.005 0.005 0.005 0.005
8 6.780 1.887 -0.048 1.709 1.839 1.654 -0.084 -0.134 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.712 1.833 -0.022 1.742 1.724 1.671 -0.095 -0.087 -0.077
0.006 0.005 0.003 0.005 0.004
10 6.774 1.893 -0.052 1.701 1.868 1.630 -0.084 -0.134 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.784 1.885 -0.048 1.679 1.869 1.667 -0.082 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.781 1.887 -0.048 1.708 1.848 1.649 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.817 1.877 -0.052 1.726 1.728 1.815 -0.094 -0.101 -0.117
0.008 0.007 0.006 0.008 0.006
16 6.807 1.872 -0.049 1.733 1.749 1.776 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.804 1.873 -0.049 1.730 1.735 1.785 -0.094 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.776 1.878 -0.051 1.738 1.734 1.742 -0.098 -0.099 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.822 1.873 -0.052 1.723 1.740 1.815 -0.095 -0.102 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.795 1.871 -0.047 1.738 1.741 1.763 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.759 1.742 1.762 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.757 1.707 1.767 -0.100 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.796 1.863 -0.043 1.763 1.736 1.752 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.830 1.862 -0.047 1.791 1.726 1.783 -0.113 -0.096 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.761 1.743 1.760 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.798 1.865 -0.044 1.765 1.719 1.769 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.811 1.860 -0.043 1.750 1.751 1.770 -0.100 -0.102 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.859 -0.042 1.754 1.751 1.765 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.815 1.860 -0.043 1.752 1.751 1.773 -0.099 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.820 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.859 -0.043 1.750 1.758 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.757 1.751 1.764 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.751 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.771 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.730 1.551 0.007 0.216 0.358 0.271 0.031 0.011 0.022
0.046 0.050 0.062 0.046 0.059
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 950 MB
siesta: ==============================
Begin CG move = 88
==============================
outcoor: Atomic coordinates (fractional):
1.00498981 0.66028692 0.37730368 1 1 Zn
0.50670573 0.66137569 0.37722185 1 2 Zn
1.02277925 0.32737201 0.37762508 1 3 Zn
0.47125474 0.32692092 0.37589842 1 4 Zn
1.00511850 0.99496105 0.37715308 1 5 Zn
0.50509055 0.99506816 0.38030350 1 6 Zn
0.68833952 0.63931191 0.39175000 2 7 O
0.18390100 0.66165924 0.38872447 2 8 O
0.66832910 0.33383636 0.39116976 2 9 O
0.20657637 0.32812113 0.38448133 2 10 O
0.68545987 0.99199230 0.39034431 2 11 O
0.18445110 0.99418752 0.38828288 2 12 O
0.23680776 0.15232914 0.35227188 1 13 Zn
0.43425980 0.15188019 0.34837060 2 14 O
0.73518627 0.82339511 0.35884269 1 15 Zn
0.92667627 0.82672300 0.35214151 2 16 O
0.23537512 0.82742525 0.35555243 1 17 Zn
0.43045997 0.82805782 0.35326699 2 18 O
0.73598205 0.49491366 0.34590202 1 19 Zn
0.92965692 0.48884517 0.35231796 2 20 O
0.23589155 0.50411576 0.35260479 1 21 Zn
0.43290382 0.50133103 0.34867341 2 22 O
0.73379683 0.15363050 0.35488246 1 23 Zn
0.92872339 0.16474260 0.35256244 2 24 O
0.49222861 0.16315719 0.28262740 1 25 Zn
0.98670262 0.82863544 0.28574738 1 26 Zn
0.48468914 0.83010836 0.28663410 1 27 Zn
0.98552371 0.49389383 0.28559780 1 28 Zn
0.49127790 0.49739224 0.28317630 1 29 Zn
0.98444470 0.16214191 0.28636396 1 30 Zn
0.17889527 0.16072179 0.28682100 2 31 O
0.68086051 0.82817964 0.29127849 2 32 O
0.18053436 0.82807376 0.28882881 2 33 O
0.68260806 0.49520311 0.28508951 2 34 O
0.17843344 0.49550888 0.28682173 2 35 O
0.68513233 0.16543335 0.28889149 2 36 O
0.23459637 0.99398835 0.25235025 1 37 Zn
0.43101494 0.99459092 0.25168621 2 38 O
0.73526929 0.67197620 0.25187341 1 39 Zn
0.92836618 0.66111919 0.25258754 2 40 O
0.23495119 0.66251983 0.25239727 1 41 Zn
0.43128336 0.66489463 0.25231573 2 42 O
0.73712371 0.32720536 0.25137842 1 43 Zn
0.92981369 0.32831255 0.25231293 2 44 O
0.23426225 0.32810364 0.25259149 1 45 Zn
0.42949631 0.33109185 0.25191240 2 46 O
0.73549590 0.99379995 0.25309896 1 47 Zn
0.92897626 0.99568513 0.25261085 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75996788 0.44380355 0.43105669 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 89
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 1.6421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000791 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1641 -92231.0203 -92231.0287 0.0923 -3.5653
Dipole moment in unit cell = -0.0000 -0.0000 -9.2674 D
Electric field for dipole correction = 0.000000 0.000000 0.004467 Ry/Bohr/e
siesta: 2 -92235.6550 -92230.5560 -92230.5643 1.1412 -3.9173
Dipole moment in unit cell = 0.0000 0.0000 1.0265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 3 -92231.1217 -92231.0256 -92231.0401 0.0741 -3.5405
Dipole moment in unit cell = 0.0000 0.0000 0.3930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e
siesta: 4 -92231.1064 -92231.0276 -92231.0360 0.0520 -3.5295
Dipole moment in unit cell = 0.0000 0.0000 0.4836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 5 -92231.1060 -92231.0285 -92231.0370 0.0539 -3.5311
Dipole moment in unit cell = 0.0000 0.0000 0.5675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 6 -92231.1028 -92231.0613 -92231.0698 0.0183 -3.5719
Dipole moment in unit cell = 0.0000 0.0000 0.4592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 7 -92231.1014 -92231.0607 -92231.0691 0.0178 -3.5668
Dipole moment in unit cell = 0.0000 0.0000 0.3901 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e
siesta: 8 -92231.0978 -92231.0811 -92231.0895 0.0077 -3.5438
Dipole moment in unit cell = 0.0000 0.0000 0.4523 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 9 -92231.0979 -92231.0845 -92231.0929 0.0082 -3.5446
Dipole moment in unit cell = 0.0000 0.0000 0.4748 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 10 -92231.0965 -92231.0912 -92231.0997 0.0018 -3.5446
Dipole moment in unit cell = 0.0000 0.0000 0.4936 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 11 -92231.0964 -92231.0919 -92231.1003 0.0019 -3.5453
Dipole moment in unit cell = 0.0000 0.0000 0.4806 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 12 -92231.0962 -92231.0938 -92231.1022 0.0011 -3.5452
Dipole moment in unit cell = 0.0000 0.0000 0.4839 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 13 -92231.0962 -92231.0939 -92231.1024 0.0011 -3.5454
Dipole moment in unit cell = 0.0000 0.0000 0.4755 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 14 -92231.0963 -92231.0949 -92231.1033 0.0003 -3.5462
Dipole moment in unit cell = 0.0000 0.0000 0.4740 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0954
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.824467 -4.600391 -0.274919
----------------------------------------
Max 1.384621
Res 0.361637 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.650213 constrained
Stress-tensor-Voigt (kbar): -21.04 -29.64 -14.71 0.16 -0.89 1.15
(Free)E + p*V (eV/cell) -92189.7478
Target enthalpy (eV/cell) -92231.1038
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.232 0.464 0.218 1.978 1.981 1.972 1.978 1.970 0.008
0.004 0.002 0.004 0.008 0.235 0.181 0.230
2 11.212 0.473 0.212 1.976 1.979 1.975 1.977 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.167 0.217
3 11.275 0.496 0.213 1.977 1.982 1.973 1.974 1.968 0.008
0.004 0.003 0.006 0.009 0.231 0.190 0.240
4 11.205 0.494 0.189 1.980 1.975 1.977 1.986 1.972 0.007
0.006 0.002 0.002 0.009 0.232 0.158 0.215
5 11.223 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.176 0.225
6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.217 0.357 0.239 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.231 0.408 0.210 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.230 0.239 0.226
17 11.215 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.243 0.220
19 11.206 0.352 0.273 1.984 1.975 1.962 1.975 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.228 0.232
21 11.218 0.358 0.238 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.222
23 11.213 0.414 0.203 1.983 1.974 1.976 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.224 0.235 0.217
25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
26 11.217 0.401 0.208 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.214 0.402 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.208 0.383 0.220 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.230
29 11.186 0.356 0.232 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.223
30 11.207 0.389 0.213 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.205 0.401 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.206 0.395 0.210 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.228
41 11.206 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.184 0.361 0.226 1.983 1.975 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.196 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.222
47 11.225 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.233 0.228
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.175 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
51 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.174 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.712 1.874 -0.039 1.701 1.738 1.666 -0.088 -0.093 -0.074
0.007 0.005 0.006 0.006 0.005
8 6.779 1.887 -0.048 1.709 1.840 1.653 -0.084 -0.134 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.725 1.836 -0.025 1.748 1.732 1.677 -0.097 -0.089 -0.080
0.007 0.005 0.004 0.005 0.004
10 6.774 1.894 -0.052 1.702 1.869 1.628 -0.084 -0.135 -0.079
0.008 0.006 0.006 0.006 0.005
11 6.783 1.886 -0.048 1.682 1.866 1.665 -0.082 -0.138 -0.079
0.007 0.006 0.006 0.007 0.005
12 6.780 1.887 -0.048 1.708 1.847 1.650 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.817 1.876 -0.052 1.726 1.729 1.815 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.732 1.750 1.779 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.806 1.873 -0.050 1.732 1.735 1.786 -0.094 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.779 1.876 -0.050 1.737 1.736 1.746 -0.097 -0.100 -0.102
0.007 0.006 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.724 1.740 1.815 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.783 1.864 -0.041 1.757 1.710 1.765 -0.100 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.795 1.862 -0.042 1.762 1.735 1.753 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.828 1.862 -0.047 1.788 1.726 1.782 -0.112 -0.097 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.801 1.865 -0.044 1.767 1.721 1.770 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.813 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.810 1.859 -0.042 1.754 1.750 1.767 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.043 1.752 1.751 1.772 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.044 1.759 1.750 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.859 -0.043 1.750 1.759 1.770 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.750 1.765 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.716 1.586 0.007 0.210 0.359 0.249 0.027 0.010 0.019
0.041 0.048 0.061 0.044 0.055
mulliken: Qtot = 867.000
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0308
* Maximum dynamic memory allocated = 951 MB
siesta: ==============================
Begin CG move = 89
==============================
outcoor: Atomic coordinates (fractional):
1.00490852 0.66040483 0.37737386 1 1 Zn
0.50679197 0.66123776 0.37725180 1 2 Zn
1.02264540 0.32725120 0.37768082 1 3 Zn
0.47402922 0.32691691 0.37651009 1 4 Zn
1.00502243 0.99473095 0.37718507 1 5 Zn
0.50487870 0.99531485 0.38031465 1 6 Zn
0.68915881 0.63694386 0.39218355 2 7 O
0.18434595 0.66177987 0.38866161 2 8 O
0.67003341 0.33638671 0.39160206 2 9 O
0.20639726 0.32808828 0.38460693 2 10 O
0.68562315 0.99159886 0.39036976 2 11 O
0.18492618 0.99425750 0.38816456 2 12 O
0.23700270 0.15250435 0.35226670 1 13 Zn
0.43485310 0.15278433 0.34853264 2 14 O
0.73524148 0.82283377 0.35888879 1 15 Zn
0.92665399 0.82660307 0.35213121 2 16 O
0.23543532 0.82744966 0.35551795 1 17 Zn
0.43110675 0.82791950 0.35346768 2 18 O
0.73588835 0.49469444 0.34490633 1 19 Zn
0.92977318 0.48916266 0.35209378 2 20 O
0.23606723 0.50385458 0.35261011 1 21 Zn
0.43347739 0.50064662 0.34894178 2 22 O
0.73396302 0.15440745 0.35564140 1 23 Zn
0.92886037 0.16439162 0.35253913 2 24 O
0.49205627 0.16353241 0.28271273 1 25 Zn
0.98678491 0.82851033 0.28570865 1 26 Zn
0.48476171 0.83043935 0.28672040 1 27 Zn
0.98562347 0.49394214 0.28547955 1 28 Zn
0.49006115 0.49764190 0.28314268 1 29 Zn
0.98447202 0.16217434 0.28636156 1 30 Zn
0.17906679 0.16068194 0.28684430 2 31 O
0.68118156 0.82739333 0.29138962 2 32 O
0.18066364 0.82815288 0.28878884 2 33 O
0.68152345 0.49522065 0.28425965 2 34 O
0.17884556 0.49570370 0.28690496 2 35 O
0.68504911 0.16549286 0.28916980 2 36 O
0.23462619 0.99398637 0.25228494 1 37 Zn
0.43087687 0.99504027 0.25179860 2 38 O
0.73521871 0.67196261 0.25165325 1 39 Zn
0.92804597 0.66101170 0.25259396 2 40 O
0.23512975 0.66262873 0.25235838 1 41 Zn
0.43127017 0.66535059 0.25241777 2 42 O
0.73715288 0.32680765 0.25133741 1 43 Zn
0.92983546 0.32832336 0.25222172 2 44 O
0.23420521 0.32816438 0.25257112 1 45 Zn
0.42924582 0.33151797 0.25181100 2 46 O
0.73517360 0.99390818 0.25322111 1 47 Zn
0.92866663 0.99566089 0.25261549 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76676943 0.45406627 0.42888145 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 90
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2905 D
Electric field for dipole correction = 0.000000 0.000000 0.000140 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1899 -92231.1433 -92231.1518 0.0924 -3.5609
Dipole moment in unit cell = 0.0000 0.0000 7.3258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003531 Ry/Bohr/e
siesta: 2 -92232.9431 -92230.8583 -92230.8668 0.2546 -3.6894
Dipole moment in unit cell = 0.0000 0.0000 0.2847 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000137 Ry/Bohr/e
siesta: 3 -92231.1634 -92231.1427 -92231.1796 0.0622 -3.5597
Dipole moment in unit cell = 0.0000 0.0000 0.5242 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 4 -92231.1597 -92231.1415 -92231.1499 0.0490 -3.5621
Dipole moment in unit cell = 0.0000 0.0000 0.6709 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 5 -92231.1548 -92231.1405 -92231.1489 0.0232 -3.5514
Dipole moment in unit cell = 0.0000 0.0000 0.4580 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 6 -92231.1583 -92231.1386 -92231.1470 0.0197 -3.5231
Dipole moment in unit cell = 0.0000 0.0000 0.5697 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e
siesta: 7 -92231.1533 -92231.1389 -92231.1474 0.0112 -3.5384
Dipole moment in unit cell = 0.0000 0.0000 0.4722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 8 -92231.1528 -92231.1400 -92231.1484 0.0081 -3.5487
Dipole moment in unit cell = 0.0000 0.0000 0.4644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: 9 -92231.1518 -92231.1418 -92231.1503 0.0039 -3.5501
Dipole moment in unit cell = 0.0000 0.0000 0.4219 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 10 -92231.1512 -92231.1437 -92231.1521 0.0022 -3.5473
Dipole moment in unit cell = 0.0000 0.0000 0.4140 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 11 -92231.1511 -92231.1458 -92231.1543 0.0011 -3.5470
Dipole moment in unit cell = 0.0000 0.0000 0.4301 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: 12 -92231.1511 -92231.1464 -92231.1549 0.0011 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 0.4302 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: 13 -92231.1510 -92231.1484 -92231.1568 0.0003 -3.5462
Dipole moment in unit cell = 0.0000 0.0000 0.4305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1485
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.675187 -4.583873 -0.142496
----------------------------------------
Max 1.383896
Res 0.360557 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.644379 constrained
Stress-tensor-Voigt (kbar): -20.60 -29.47 -14.84 0.15 -0.88 1.22
(Free)E + p*V (eV/cell) -92190.1010
Target enthalpy (eV/cell) -92231.1570
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.237 0.466 0.219 1.977 1.980 1.973 1.977 1.970 0.008
0.004 0.002 0.004 0.008 0.235 0.182 0.232
2 11.211 0.476 0.211 1.976 1.979 1.975 1.977 1.974 0.007
0.004 0.002 0.003 0.009 0.237 0.165 0.216
3 11.277 0.498 0.212 1.977 1.982 1.973 1.974 1.968 0.008
0.004 0.003 0.006 0.009 0.231 0.191 0.240
4 11.204 0.494 0.188 1.980 1.975 1.977 1.986 1.973 0.007
0.006 0.003 0.002 0.009 0.232 0.158 0.215
5 11.222 0.473 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.175 0.225
6 11.202 0.459 0.212 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.218 0.359 0.237 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.233 0.412 0.208 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.229 0.239 0.227
17 11.215 0.372 0.226 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.208 0.357 0.274 1.984 1.975 1.961 1.974 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.224 0.232
21 11.218 0.360 0.237 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.222
23 11.216 0.420 0.200 1.983 1.974 1.976 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.224 0.235 0.217
25 11.208 0.389 0.217 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
26 11.218 0.402 0.208 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
27 11.216 0.405 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.209 0.382 0.221 1.982 1.974 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.230
29 11.184 0.354 0.233 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.223
30 11.207 0.390 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.205 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.203 0.389 0.213 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.228
41 11.206 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.184 0.359 0.227 1.982 1.975 1.974 1.980 1.975 0.004
0.006 0.006 0.005 0.005 0.224 0.231 0.228
45 11.196 0.392 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.228 0.430 0.192 1.984 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.173 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.175 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.223
52 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.707 1.864 -0.035 1.708 1.729 1.668 -0.091 -0.090 -0.074
0.007 0.005 0.005 0.005 0.005
8 6.778 1.887 -0.048 1.708 1.839 1.653 -0.084 -0.134 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.716 1.834 -0.024 1.745 1.727 1.672 -0.096 -0.088 -0.078
0.007 0.005 0.003 0.005 0.004
10 6.773 1.894 -0.051 1.702 1.867 1.629 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.886 -0.048 1.677 1.869 1.667 -0.082 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.887 -0.048 1.708 1.848 1.649 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.816 1.876 -0.052 1.726 1.727 1.814 -0.094 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.733 1.750 1.778 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.729 1.735 1.787 -0.094 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.776 1.878 -0.051 1.738 1.734 1.742 -0.098 -0.099 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.821 1.873 -0.052 1.724 1.738 1.814 -0.095 -0.102 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.737 1.743 1.763 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.044 1.761 1.741 1.762 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.005
32 6.782 1.864 -0.041 1.758 1.707 1.766 -0.100 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.795 1.862 -0.042 1.763 1.734 1.752 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.829 1.862 -0.047 1.788 1.726 1.784 -0.113 -0.096 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.764 1.719 1.768 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.812 1.860 -0.043 1.751 1.752 1.770 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.859 -0.042 1.754 1.751 1.767 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.815 1.860 -0.043 1.752 1.751 1.773 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.044 1.759 1.751 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.859 -0.043 1.750 1.759 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.750 1.765 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.751 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.771 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.827 1.858 -0.045 1.767 1.746 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.728 1.550 0.007 0.216 0.359 0.269 0.031 0.011 0.022
0.046 0.050 0.062 0.046 0.059
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 953 MB
siesta: ==============================
Begin CG move = 90
==============================
outcoor: Atomic coordinates (fractional):
1.00482723 0.66052274 0.37744405 1 1 Zn
0.50687821 0.66109984 0.37728175 1 2 Zn
1.02251155 0.32713039 0.37773655 1 3 Zn
0.47680371 0.32691290 0.37712176 1 4 Zn
1.00492635 0.99450085 0.37721706 1 5 Zn
0.50466684 0.99556155 0.38032579 1 6 Zn
0.68997809 0.63457581 0.39261711 2 7 O
0.18479090 0.66190051 0.38859875 2 8 O
0.67173772 0.33893705 0.39203435 2 9 O
0.20621816 0.32805544 0.38473253 2 10 O
0.68578643 0.99120542 0.39039522 2 11 O
0.18540125 0.99432748 0.38804624 2 12 O
0.23719765 0.15267956 0.35226152 1 13 Zn
0.43544641 0.15368848 0.34869469 2 14 O
0.73529670 0.82227244 0.35893488 1 15 Zn
0.92663171 0.82648315 0.35212091 2 16 O
0.23549551 0.82747407 0.35548347 1 17 Zn
0.43175354 0.82778118 0.35366837 2 18 O
0.73579466 0.49447521 0.34391065 1 19 Zn
0.92988944 0.48948015 0.35186959 2 20 O
0.23624291 0.50359340 0.35261543 1 21 Zn
0.43405097 0.49996220 0.34921015 2 22 O
0.73412921 0.15518441 0.35640034 1 23 Zn
0.92899735 0.16404064 0.35251581 2 24 O
0.49188393 0.16390763 0.28279807 1 25 Zn
0.98686721 0.82838522 0.28566992 1 26 Zn
0.48483429 0.83077033 0.28680671 1 27 Zn
0.98572324 0.49399045 0.28536130 1 28 Zn
0.48884440 0.49789157 0.28310906 1 29 Zn
0.98449933 0.16220677 0.28635915 1 30 Zn
0.17923831 0.16064209 0.28686760 2 31 O
0.68150261 0.82660703 0.29150075 2 32 O
0.18079292 0.82823200 0.28874888 2 33 O
0.68043884 0.49523820 0.28342979 2 34 O
0.17925769 0.49589853 0.28698819 2 35 O
0.68496589 0.16555237 0.28944811 2 36 O
0.23465601 0.99398439 0.25221963 1 37 Zn
0.43073879 0.99548962 0.25191098 2 38 O
0.73516813 0.67194903 0.25143309 1 39 Zn
0.92772576 0.66090421 0.25260038 2 40 O
0.23530831 0.66273762 0.25231949 1 41 Zn
0.43125698 0.66580654 0.25251980 2 42 O
0.73718204 0.32640993 0.25129639 1 43 Zn
0.92985722 0.32833418 0.25213051 2 44 O
0.23414818 0.32822512 0.25255075 1 45 Zn
0.42899533 0.33194408 0.25170960 2 46 O
0.73485130 0.99401642 0.25334326 1 47 Zn
0.92835701 0.99563664 0.25262014 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77357097 0.46432900 0.42670621 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 91
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2801 D
Electric field for dipole correction = 0.000000 0.000000 0.000135 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2050 -92231.1753 -92231.1838 0.1052 -3.5598
Dipole moment in unit cell = 0.0000 0.0000 6.8275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003291 Ry/Bohr/e
siesta: 2 -92232.6443 -92230.9120 -92230.9205 0.2244 -3.6924
Dipole moment in unit cell = 0.0000 0.0000 0.3555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: 3 -92231.1797 -92231.1738 -92231.1896 0.0668 -3.5610
Dipole moment in unit cell = 0.0000 0.0000 0.5010 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 4 -92231.1779 -92231.1727 -92231.1812 0.0569 -3.5625
Dipole moment in unit cell = 0.0000 0.0000 0.6151 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: 5 -92231.1728 -92231.1671 -92231.1755 0.0174 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 0.4240 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 6 -92231.1760 -92231.1634 -92231.1718 0.0188 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 0.5688 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 7 -92231.1714 -92231.1618 -92231.1702 0.0102 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.4378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: 8 -92231.1711 -92231.1600 -92231.1684 0.0080 -3.5502
Dipole moment in unit cell = 0.0000 0.0000 0.3699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: 9 -92231.1697 -92231.1619 -92231.1704 0.0034 -3.5488
Dipole moment in unit cell = 0.0000 0.0000 0.3858 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000186 Ry/Bohr/e
siesta: 10 -92231.1695 -92231.1625 -92231.1709 0.0023 -3.5477
Dipole moment in unit cell = 0.0000 0.0000 0.3900 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e
siesta: 11 -92231.1693 -92231.1649 -92231.1733 0.0012 -3.5473
Dipole moment in unit cell = 0.0000 0.0000 0.3899 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e
siesta: 12 -92231.1692 -92231.1649 -92231.1734 0.0011 -3.5474
Dipole moment in unit cell = 0.0000 0.0000 0.3937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 13 -92231.1692 -92231.1668 -92231.1753 0.0003 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 0.3925 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1671
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.227771 -4.656840 -0.575443
----------------------------------------
Max 1.383384
Res 0.359735 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.545901 constrained
Stress-tensor-Voigt (kbar): -20.13 -29.32 -14.88 0.18 -0.83 1.26
(Free)E + p*V (eV/cell) -92190.4827
Target enthalpy (eV/cell) -92231.1755
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.243 0.468 0.219 1.977 1.979 1.973 1.976 1.970 0.008
0.004 0.003 0.004 0.008 0.235 0.185 0.234
2 11.210 0.478 0.210 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.164 0.214
3 11.279 0.501 0.211 1.977 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.009 0.230 0.192 0.241
4 11.203 0.494 0.188 1.980 1.975 1.977 1.985 1.973 0.007
0.006 0.003 0.002 0.009 0.232 0.159 0.214
5 11.221 0.472 0.209 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.175 0.225
6 11.203 0.460 0.211 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.218 0.361 0.236 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.234 0.415 0.207 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.228 0.239 0.227
17 11.216 0.372 0.226 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.212 0.364 0.275 1.984 1.976 1.960 1.973 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.221 0.232
21 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.244 0.243 0.222
23 11.220 0.426 0.197 1.983 1.975 1.977 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.225 0.234 0.217
25 11.209 0.392 0.216 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.227
26 11.218 0.403 0.207 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.229
27 11.217 0.407 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.210 0.381 0.222 1.982 1.973 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.231
29 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.222
30 11.208 0.392 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.199 0.383 0.217 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.228
41 11.207 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.183 0.358 0.228 1.982 1.975 1.974 1.980 1.975 0.004
0.006 0.006 0.005 0.005 0.225 0.231 0.228
45 11.196 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.230 0.434 0.190 1.984 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.223
52 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.705 1.853 -0.031 1.718 1.723 1.671 -0.094 -0.089 -0.074
0.007 0.005 0.005 0.005 0.005
8 6.777 1.888 -0.048 1.707 1.838 1.654 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.704 1.832 -0.022 1.740 1.722 1.666 -0.094 -0.087 -0.075
0.007 0.005 0.003 0.005 0.004
10 6.772 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.885 -0.047 1.672 1.873 1.668 -0.081 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.815 1.876 -0.052 1.727 1.725 1.814 -0.094 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.734 1.751 1.777 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.727 1.736 1.787 -0.093 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.772 1.881 -0.053 1.739 1.732 1.738 -0.099 -0.099 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.724 1.737 1.813 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.737 1.743 1.764 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.760 1.741 1.761 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.005
32 6.781 1.864 -0.041 1.759 1.704 1.767 -0.101 -0.098 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.795 1.863 -0.042 1.763 1.734 1.751 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.830 1.862 -0.047 1.789 1.725 1.785 -0.113 -0.096 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.794 1.865 -0.043 1.762 1.718 1.767 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.812 1.861 -0.043 1.750 1.751 1.769 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.859 -0.042 1.754 1.752 1.766 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.752 1.752 1.774 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.751 1.759 1.772 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.750 1.764 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.752 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.007 0.008 0.006
57 6.833 1.858 -0.046 1.771 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.826 1.859 -0.045 1.767 1.745 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.734 1.509 0.008 0.220 0.358 0.289 0.035 0.013 0.026
0.052 0.052 0.062 0.048 0.062
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 954 MB
siesta: ==============================
Begin CG move = 91
==============================
outcoor: Atomic coordinates (fractional):
1.00483118 0.66051702 0.37744064 1 1 Zn
0.50687403 0.66110653 0.37728029 1 2 Zn
1.02251804 0.32713625 0.37773385 1 3 Zn
0.47666908 0.32691310 0.37709208 1 4 Zn
1.00493102 0.99451201 0.37721550 1 5 Zn
0.50467712 0.99554957 0.38032525 1 6 Zn
0.68993833 0.63469072 0.39259607 2 7 O
0.18476931 0.66189466 0.38860180 2 8 O
0.67165502 0.33881329 0.39201337 2 9 O
0.20622685 0.32805703 0.38472644 2 10 O
0.68577851 0.99122451 0.39039399 2 11 O
0.18537820 0.99432408 0.38805198 2 12 O
0.23718819 0.15267106 0.35226177 1 13 Zn
0.43541762 0.15364461 0.34868682 2 14 O
0.73529402 0.82229967 0.35893265 1 15 Zn
0.92663279 0.82648897 0.35212141 2 16 O
0.23549259 0.82747288 0.35548514 1 17 Zn
0.43172215 0.82778789 0.35365863 2 18 O
0.73579921 0.49448585 0.34395896 1 19 Zn
0.92988380 0.48946475 0.35188047 2 20 O
0.23623439 0.50360608 0.35261517 1 21 Zn
0.43402314 0.49999541 0.34919713 2 22 O
0.73412115 0.15514671 0.35636351 1 23 Zn
0.92899071 0.16405767 0.35251694 2 24 O
0.49189229 0.16388942 0.28279393 1 25 Zn
0.98686321 0.82839129 0.28567180 1 26 Zn
0.48483077 0.83075427 0.28680252 1 27 Zn
0.98571840 0.49398810 0.28536704 1 28 Zn
0.48890345 0.49787945 0.28311070 1 29 Zn
0.98449801 0.16220519 0.28635927 1 30 Zn
0.17922998 0.16064402 0.28686647 2 31 O
0.68148703 0.82664519 0.29149536 2 32 O
0.18078665 0.82822816 0.28875081 2 33 O
0.68049147 0.49523735 0.28347006 2 34 O
0.17923769 0.49588908 0.28698416 2 35 O
0.68496993 0.16554948 0.28943460 2 36 O
0.23465457 0.99398448 0.25222280 1 37 Zn
0.43074549 0.99546781 0.25190553 2 38 O
0.73517058 0.67194968 0.25144378 1 39 Zn
0.92774130 0.66090943 0.25260007 2 40 O
0.23529964 0.66273234 0.25232138 1 41 Zn
0.43125762 0.66578442 0.25251485 2 42 O
0.73718063 0.32642923 0.25129838 1 43 Zn
0.92985617 0.32833366 0.25213493 2 44 O
0.23415095 0.32822217 0.25255174 1 45 Zn
0.42900749 0.33192341 0.25171452 2 46 O
0.73486694 0.99401116 0.25333734 1 47 Zn
0.92837203 0.99563782 0.25261991 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77324092 0.46383099 0.42681176 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 92
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = 0.0000 0.0000 0.4402 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1694 -92231.1650 -92231.1735 0.0059 -3.5465
Dipole moment in unit cell = -0.0000 -0.0000 -0.0291 D
Electric field for dipole correction = 0.000000 0.000000 0.000014 Ry/Bohr/e
siesta: 2 -92231.1766 -92231.1687 -92231.1772 0.0171 -3.5439
Dipole moment in unit cell = 0.0000 0.0000 0.3942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 3 -92231.1695 -92231.1656 -92231.1741 0.0037 -3.5459
Dipole moment in unit cell = 0.0000 0.0000 0.3884 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e
siesta: 4 -92231.1694 -92231.1658 -92231.1743 0.0030 -3.5460
Dipole moment in unit cell = 0.0000 0.0000 0.3934 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 5 -92231.1694 -92231.1674 -92231.1758 0.0008 -3.5480
Dipole moment in unit cell = 0.0000 0.0000 0.3949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 6 -92231.1694 -92231.1689 -92231.1773 0.0003 -3.5469
Dipole moment in unit cell = 0.0000 0.0000 0.3919 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000189 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1690
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.256699 -4.646975 -0.547968
----------------------------------------
Max 1.383608
Res 0.359654 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.539278 constrained
Stress-tensor-Voigt (kbar): -20.14 -29.33 -14.88 0.18 -0.83 1.26
(Free)E + p*V (eV/cell) -92190.4773
Target enthalpy (eV/cell) -92231.1774
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.242 0.467 0.219 1.977 1.979 1.973 1.976 1.970 0.008
0.004 0.003 0.004 0.008 0.235 0.185 0.233
2 11.210 0.478 0.210 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.164 0.215
3 11.279 0.501 0.211 1.977 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.009 0.230 0.192 0.241
4 11.203 0.494 0.188 1.980 1.975 1.977 1.985 1.973 0.007
0.006 0.003 0.002 0.009 0.232 0.159 0.214
5 11.221 0.472 0.209 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.003 0.008 0.233 0.175 0.225
6 11.203 0.460 0.211 1.980 1.979 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.218 0.360 0.236 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.221
15 11.234 0.415 0.207 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.228 0.239 0.227
17 11.216 0.372 0.226 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.211 0.364 0.275 1.984 1.976 1.960 1.973 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.221 0.232
21 11.218 0.362 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.244 0.243 0.222
23 11.219 0.425 0.197 1.983 1.975 1.977 1.982 1.975 0.004
0.007 0.008 0.005 0.006 0.225 0.234 0.217
25 11.209 0.392 0.216 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.227
26 11.218 0.403 0.207 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.229
27 11.217 0.407 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.226
28 11.209 0.381 0.222 1.982 1.973 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.231
29 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.222
30 11.208 0.392 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.205 0.400 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.199 0.383 0.217 1.983 1.975 1.974 1.981 1.976 0.004
0.006 0.007 0.005 0.005 0.224 0.233 0.228
41 11.207 0.401 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.183 0.358 0.228 1.982 1.975 1.974 1.980 1.975 0.004
0.006 0.006 0.005 0.005 0.225 0.231 0.228
45 11.196 0.391 0.208 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.229 0.434 0.190 1.984 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.224
50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.223
52 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.224
54 11.174 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.705 1.854 -0.031 1.717 1.723 1.671 -0.094 -0.089 -0.074
0.007 0.005 0.005 0.005 0.005
8 6.777 1.888 -0.048 1.707 1.838 1.654 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.705 1.832 -0.022 1.740 1.722 1.666 -0.094 -0.087 -0.075
0.007 0.005 0.003 0.005 0.004
10 6.772 1.894 -0.051 1.701 1.865 1.629 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.885 -0.047 1.672 1.873 1.668 -0.081 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.815 1.876 -0.052 1.727 1.725 1.814 -0.094 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.809 1.872 -0.050 1.734 1.751 1.777 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.727 1.736 1.787 -0.093 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.773 1.881 -0.053 1.739 1.733 1.738 -0.099 -0.099 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.724 1.737 1.813 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.737 1.743 1.764 -0.097 -0.101 -0.106
0.007 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.760 1.741 1.761 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.005
32 6.781 1.864 -0.041 1.759 1.704 1.767 -0.100 -0.098 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.795 1.863 -0.042 1.763 1.734 1.751 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.830 1.862 -0.047 1.789 1.725 1.785 -0.113 -0.096 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.762 1.742 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.794 1.865 -0.043 1.762 1.718 1.767 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.812 1.861 -0.043 1.750 1.751 1.769 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.859 -0.042 1.754 1.752 1.766 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.752 1.752 1.774 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.859 -0.044 1.760 1.751 1.773 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.751 1.759 1.772 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.750 1.764 -0.101 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.752 1.786 -0.107 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.046 1.771 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.826 1.859 -0.045 1.767 1.745 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.734 1.511 0.008 0.220 0.358 0.289 0.035 0.013 0.026
0.052 0.052 0.062 0.048 0.062
mulliken: Qtot = 867.000
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0517
* Maximum dynamic memory allocated = 954 MB
siesta: ==============================
Begin CG move = 92
==============================
outcoor: Atomic coordinates (fractional):
1.00465187 0.66023385 0.37769851 1 1 Zn
0.50596185 0.66118686 0.37756480 1 2 Zn
1.02224002 0.32719014 0.37795713 1 3 Zn
0.48386864 0.32854204 0.37803160 1 4 Zn
1.00453483 0.99429455 0.37654189 1 5 Zn
0.50450300 0.99254653 0.37978786 1 6 Zn
0.69420225 0.62984538 0.39333075 2 7 O
0.18526473 0.66119925 0.38837444 2 8 O
0.67550740 0.34475623 0.39077902 2 9 O
0.20496134 0.32747465 0.38457443 2 10 O
0.68614131 0.99032100 0.39112985 2 11 O
0.18537893 0.99458039 0.38802659 2 12 O
0.23660106 0.15352889 0.35200108 1 13 Zn
0.43366567 0.15727998 0.34962160 2 14 O
0.73568468 0.82097271 0.35898146 1 15 Zn
0.92732558 0.82667591 0.35236969 2 16 O
0.23502240 0.82837462 0.35591987 1 17 Zn
0.43419862 0.82786769 0.35368709 2 18 O
0.73357833 0.49089138 0.34301564 1 19 Zn
0.92787313 0.48947124 0.35148513 2 20 O
0.23628747 0.50307203 0.35183887 1 21 Zn
0.43289028 0.49899083 0.34892155 2 22 O
0.73689614 0.16092070 0.35655279 1 23 Zn
0.92988403 0.16621616 0.35344921 2 24 O
0.49272842 0.16172796 0.28363612 1 25 Zn
0.98341523 0.82763422 0.28644011 1 26 Zn
0.48685249 0.83038107 0.28635133 1 27 Zn
0.98603133 0.49605182 0.28516343 1 28 Zn
0.48065669 0.49568850 0.28319450 1 29 Zn
0.98535546 0.16115053 0.28602321 1 30 Zn
0.17885038 0.16103092 0.28737505 2 31 O
0.68017459 0.82830319 0.29200657 2 32 O
0.18195608 0.82853521 0.28882299 2 33 O
0.67950440 0.49900276 0.28148429 2 34 O
0.18006204 0.49663103 0.28746674 2 35 O
0.68514930 0.16294341 0.29043109 2 36 O
0.23643995 0.99466460 0.25205902 1 37 Zn
0.43088859 0.99535007 0.25268209 2 38 O
0.73555783 0.67002339 0.25207322 1 39 Zn
0.92960687 0.66310240 0.25256730 2 40 O
0.23566412 0.66222587 0.25197549 1 41 Zn
0.43018746 0.66712289 0.25193012 2 42 O
0.73628439 0.32489317 0.25143505 1 43 Zn
0.93121376 0.32740551 0.25227016 2 44 O
0.23607528 0.32807224 0.25189911 1 45 Zn
0.42911361 0.32877106 0.25197689 2 46 O
0.73417242 0.99510144 0.25418835 1 47 Zn
0.92889162 0.99413471 0.25259207 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77338917 0.47409372 0.42529033 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 93
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.2419 D
Electric field for dipole correction = 0.000000 0.000000 0.000117 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3186 -92231.4807 -92231.4891 0.1524 -3.5683
Dipole moment in unit cell = 0.0000 0.0000 5.6342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002716 Ry/Bohr/e
siesta: 2 -92232.2939 -92230.9638 -92230.9723 0.2263 -3.7666
Dipole moment in unit cell = 0.0000 0.0000 1.1284 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 3 -92231.2715 -92231.4155 -92231.4377 0.0363 -3.5814
Dipole moment in unit cell = 0.0000 0.0000 1.0456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000504 Ry/Bohr/e
siesta: 4 -92231.2676 -92231.4180 -92231.4263 0.0405 -3.5782
Dipole moment in unit cell = 0.0000 0.0000 0.3202 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000154 Ry/Bohr/e
siesta: 5 -92231.2444 -92231.3162 -92231.3245 0.0234 -3.5231
Dipole moment in unit cell = 0.0000 0.0000 0.3380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e
siesta: 6 -92231.2505 -92231.2919 -92231.3003 0.0228 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.2760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000133 Ry/Bohr/e
siesta: 7 -92231.2379 -92231.2195 -92231.2279 0.0156 -3.5542
Dipole moment in unit cell = 0.0000 0.0000 0.3491 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e
siesta: 8 -92231.2372 -92231.2168 -92231.2252 0.0098 -3.5652
Dipole moment in unit cell = 0.0000 0.0000 0.3677 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e
siesta: 9 -92231.2326 -92231.2152 -92231.2236 0.0051 -3.5582
Dipole moment in unit cell = 0.0000 0.0000 0.2629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e
siesta: 10 -92231.2322 -92231.2135 -92231.2219 0.0050 -3.5533
Dipole moment in unit cell = 0.0000 0.0000 0.3153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000152 Ry/Bohr/e
siesta: 11 -92231.2316 -92231.2183 -92231.2267 0.0028 -3.5539
Dipole moment in unit cell = 0.0000 0.0000 0.2874 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000139 Ry/Bohr/e
siesta: 12 -92231.2314 -92231.2207 -92231.2291 0.0013 -3.5529
Dipole moment in unit cell = 0.0000 0.0000 0.2863 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e
siesta: 13 -92231.2314 -92231.2256 -92231.2340 0.0006 -3.5522
Dipole moment in unit cell = 0.0000 0.0000 0.2872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e
siesta: 14 -92231.2315 -92231.2258 -92231.2342 0.0006 -3.5522
Dipole moment in unit cell = 0.0000 0.0000 0.2801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000135 Ry/Bohr/e
siesta: 15 -92231.2314 -92231.2289 -92231.2373 0.0002 -3.5527
Dipole moment in unit cell = 0.0000 0.0000 0.2800 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000135 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2291
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.514200 -4.239325 -0.438839
----------------------------------------
Max 1.382217
Res 0.378687 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.916615 constrained
Stress-tensor-Voigt (kbar): -19.65 -29.57 -15.07 -0.29 -1.23 1.07
(Free)E + p*V (eV/cell) -92190.5716
Target enthalpy (eV/cell) -92231.2374
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.249 0.473 0.217 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.187 0.235
2 11.224 0.501 0.202 1.975 1.979 1.976 1.979 1.975 0.007
0.005 0.003 0.003 0.009 0.239 0.159 0.213
3 11.273 0.495 0.213 1.976 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.009 0.230 0.192 0.241
4 11.199 0.492 0.189 1.979 1.976 1.977 1.984 1.975 0.007
0.005 0.002 0.002 0.009 0.233 0.156 0.212
5 11.215 0.464 0.212 1.978 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.232 0.175 0.226
6 11.210 0.466 0.209 1.980 1.979 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.220
13 11.210 0.353 0.237 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.221
15 11.241 0.425 0.204 1.981 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.005 0.006 0.228 0.238 0.227
17 11.222 0.378 0.225 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.245 0.216
19 11.219 0.371 0.275 1.985 1.976 1.961 1.974 1.977 0.003
0.008 0.006 0.006 0.006 0.219 0.218 0.235
21 11.212 0.355 0.237 1.983 1.973 1.976 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.245 0.243 0.221
23 11.223 0.432 0.193 1.983 1.976 1.977 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.232 0.218
25 11.207 0.388 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.227 0.226
26 11.214 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.230
27 11.207 0.393 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.224 0.226
28 11.213 0.388 0.218 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.230
29 11.190 0.367 0.228 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.237 0.225 0.221
30 11.210 0.395 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.207 0.405 0.202 1.983 1.975 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.195 0.377 0.218 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.233 0.226
41 11.208 0.399 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.380 0.218 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.228
45 11.200 0.394 0.208 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.222
47 11.229 0.432 0.191 1.984 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.180 0.342 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.334 0.239 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.224
53 11.173 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.224
54 11.172 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.709 1.843 -0.029 1.739 1.718 1.676 -0.100 -0.088 -0.076
0.007 0.005 0.004 0.005 0.005
8 6.776 1.888 -0.048 1.707 1.840 1.651 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.724 1.837 -0.028 1.756 1.725 1.677 -0.101 -0.088 -0.078
0.007 0.005 0.004 0.005 0.004
10 6.772 1.892 -0.050 1.702 1.863 1.630 -0.085 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.767 1.889 -0.047 1.662 1.872 1.660 -0.081 -0.139 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.780 1.888 -0.048 1.707 1.849 1.650 -0.083 -0.136 -0.078
0.007 0.006 0.007 0.007 0.006
14 6.806 1.875 -0.049 1.724 1.724 1.805 -0.094 -0.099 -0.113
0.008 0.006 0.006 0.008 0.006
16 6.817 1.872 -0.051 1.737 1.753 1.782 -0.099 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.807 1.875 -0.051 1.717 1.737 1.795 -0.089 -0.101 -0.113
0.008 0.007 0.005 0.008 0.007
20 6.767 1.881 -0.053 1.741 1.726 1.735 -0.099 -0.097 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.818 1.874 -0.052 1.734 1.727 1.812 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.803 1.870 -0.048 1.737 1.753 1.763 -0.097 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.767 1.739 1.758 -0.104 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.865 -0.042 1.764 1.707 1.763 -0.102 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
33 6.784 1.861 -0.040 1.757 1.725 1.751 -0.100 -0.100 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.820 1.862 -0.046 1.771 1.722 1.793 -0.108 -0.095 -0.113
0.008 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.769 1.738 1.760 -0.104 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.797 1.866 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.815 1.861 -0.044 1.752 1.755 1.769 -0.099 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.860 -0.044 1.754 1.751 1.773 -0.100 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.860 -0.044 1.752 1.752 1.777 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.814 1.859 -0.043 1.754 1.750 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.823 1.860 -0.045 1.751 1.762 1.773 -0.100 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.808 1.860 -0.043 1.755 1.746 1.766 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.835 1.858 -0.045 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.774 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.822 1.859 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.842 1.860 -0.048 1.767 1.778 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.699 1.441 0.010 0.218 0.371 0.291 0.040 0.014 0.029
0.054 0.054 0.063 0.048 0.065
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 956 MB
siesta: ==============================
Begin CG move = 93
==============================
outcoor: Atomic coordinates (fractional):
1.00472588 0.66035073 0.37759207 1 1 Zn
0.50633835 0.66115370 0.37744737 1 2 Zn
1.02235477 0.32716789 0.37786497 1 3 Zn
0.48089701 0.32786969 0.37764381 1 4 Zn
1.00469836 0.99438431 0.37681993 1 5 Zn
0.50457487 0.99378604 0.38000967 1 6 Zn
0.69244231 0.63184531 0.39302751 2 7 O
0.18506024 0.66148628 0.38846829 2 8 O
0.67391732 0.34230327 0.39128850 2 9 O
0.20548368 0.32771503 0.38463717 2 10 O
0.68599156 0.99069393 0.39082612 2 11 O
0.18537863 0.99447460 0.38803707 2 12 O
0.23684340 0.15317482 0.35210868 1 13 Zn
0.43438879 0.15577947 0.34923577 2 14 O
0.73552343 0.82152042 0.35896131 1 15 Zn
0.92703963 0.82659875 0.35226721 2 16 O
0.23521647 0.82800243 0.35574044 1 17 Zn
0.43317645 0.82783475 0.35367535 2 18 O
0.73449500 0.49237501 0.34340500 1 19 Zn
0.92870304 0.48946856 0.35164831 2 20 O
0.23626556 0.50329246 0.35215929 1 21 Zn
0.43335787 0.49940547 0.34903530 2 22 O
0.73575075 0.15853747 0.35647466 1 23 Zn
0.92951531 0.16532524 0.35306442 2 24 O
0.49238331 0.16262011 0.28328851 1 25 Zn
0.98483839 0.82794670 0.28612299 1 26 Zn
0.48601802 0.83053511 0.28653756 1 27 Zn
0.98590217 0.49520002 0.28524747 1 28 Zn
0.48406056 0.49659282 0.28315991 1 29 Zn
0.98500155 0.16158585 0.28616192 1 30 Zn
0.17900706 0.16087123 0.28716513 2 31 O
0.68071630 0.82761885 0.29179557 2 32 O
0.18147339 0.82840848 0.28879320 2 33 O
0.67991181 0.49744858 0.28230392 2 34 O
0.17972179 0.49632479 0.28726755 2 35 O
0.68507526 0.16401907 0.29001979 2 36 O
0.23570303 0.99438388 0.25212662 1 37 Zn
0.43082953 0.99539867 0.25236156 2 38 O
0.73539799 0.67081847 0.25181341 1 39 Zn
0.92883685 0.66219725 0.25258083 2 40 O
0.23551368 0.66243492 0.25211825 1 41 Zn
0.43062917 0.66657043 0.25217147 2 42 O
0.73665431 0.32552718 0.25137864 1 43 Zn
0.93065341 0.32778860 0.25221434 2 44 O
0.23528101 0.32813412 0.25216848 1 45 Zn
0.42906981 0.33007220 0.25186860 2 46 O
0.73445909 0.99465142 0.25383709 1 47 Zn
0.92867716 0.99475512 0.25260356 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77332798 0.46985775 0.42591830 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 94
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3053 -92231.1362 -92231.1446 0.0699 -3.5529
Dipole moment in unit cell = -0.0000 -0.0000 -3.9505 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 2 -92231.9989 -92231.1742 -92231.1825 0.2434 -3.8053
Dipole moment in unit cell = 0.0000 0.0000 0.1249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000060 Ry/Bohr/e
siesta: 3 -92231.2924 -92231.1590 -92231.1677 0.0363 -3.5421
Dipole moment in unit cell = 0.0000 0.0000 0.1450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000070 Ry/Bohr/e
siesta: 4 -92231.2920 -92231.1597 -92231.1681 0.0365 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.1937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000093 Ry/Bohr/e
siesta: 5 -92231.2890 -92231.2270 -92231.2355 0.0115 -3.5642
Dipole moment in unit cell = 0.0000 0.0000 0.4605 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: 6 -92231.2894 -92231.2350 -92231.2434 0.0098 -3.5716
Dipole moment in unit cell = 0.0000 0.0000 0.3398 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 7 -92231.2860 -92231.2593 -92231.2677 0.0076 -3.5547
Dipole moment in unit cell = 0.0000 0.0000 0.3171 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000153 Ry/Bohr/e
siesta: 8 -92231.2859 -92231.2701 -92231.2785 0.0041 -3.5454
Dipole moment in unit cell = 0.0000 0.0000 0.3680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e
siesta: 9 -92231.2850 -92231.2797 -92231.2881 0.0023 -3.5500
Dipole moment in unit cell = 0.0000 0.0000 0.3410 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 10 -92231.2850 -92231.2801 -92231.2885 0.0020 -3.5497
Dipole moment in unit cell = 0.0000 0.0000 0.3278 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: 11 -92231.2848 -92231.2825 -92231.2910 0.0005 -3.5501
Dipole moment in unit cell = 0.0000 0.0000 0.3280 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: 12 -92231.2848 -92231.2826 -92231.2910 0.0005 -3.5501
Dipole moment in unit cell = 0.0000 0.0000 0.3258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000157 Ry/Bohr/e
siesta: 13 -92231.2848 -92231.2835 -92231.2919 0.0002 -3.5503
Dipole moment in unit cell = 0.0000 0.0000 0.3269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2837
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.537914 -4.303470 -0.594976
----------------------------------------
Max 1.382679
Res 0.357312 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.563781 constrained
Stress-tensor-Voigt (kbar): -19.87 -29.35 -14.92 -0.10 -1.12 1.16
(Free)E + p*V (eV/cell) -92190.7232
Target enthalpy (eV/cell) -92231.2922
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.246 0.470 0.218 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.004 0.008 0.234 0.186 0.235
2 11.218 0.492 0.205 1.975 1.979 1.976 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.161 0.214
3 11.276 0.497 0.212 1.976 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.009 0.230 0.192 0.241
4 11.201 0.493 0.189 1.979 1.976 1.977 1.984 1.974 0.007
0.006 0.002 0.002 0.008 0.233 0.157 0.213
5 11.218 0.468 0.211 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.003 0.008 0.232 0.175 0.225
6 11.207 0.464 0.210 1.980 1.979 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.220
13 11.213 0.356 0.237 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.243 0.221
15 11.238 0.421 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.228 0.239 0.227
17 11.219 0.376 0.226 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.244 0.217
19 11.216 0.368 0.275 1.985 1.976 1.960 1.974 1.977 0.004
0.008 0.006 0.007 0.006 0.219 0.219 0.234
21 11.215 0.358 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.245 0.243 0.221
23 11.222 0.429 0.194 1.983 1.976 1.977 1.982 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.233 0.218
25 11.208 0.389 0.218 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.226
26 11.216 0.400 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.230
27 11.211 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.235 0.224 0.226
28 11.211 0.385 0.220 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.230
29 11.187 0.361 0.230 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.221
30 11.209 0.394 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.227
37 11.206 0.403 0.204 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.197 0.380 0.217 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.208 0.400 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.192 0.371 0.222 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.228
45 11.198 0.393 0.208 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.229 0.433 0.190 1.984 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.177 0.339 0.238 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
51 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.224
54 11.173 0.340 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.705 1.847 -0.029 1.728 1.719 1.673 -0.097 -0.088 -0.075
0.007 0.005 0.005 0.005 0.005
8 6.777 1.888 -0.048 1.707 1.839 1.652 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.716 1.835 -0.025 1.749 1.724 1.672 -0.098 -0.088 -0.077
0.007 0.005 0.004 0.005 0.004
10 6.772 1.893 -0.050 1.702 1.864 1.630 -0.084 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.773 1.887 -0.047 1.666 1.872 1.663 -0.081 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.887 -0.048 1.707 1.848 1.649 -0.083 -0.136 -0.078
0.007 0.006 0.007 0.007 0.006
14 6.810 1.875 -0.050 1.725 1.725 1.809 -0.094 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.814 1.872 -0.050 1.736 1.752 1.780 -0.098 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
18 6.806 1.875 -0.050 1.721 1.737 1.792 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.769 1.881 -0.053 1.740 1.729 1.736 -0.099 -0.098 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.819 1.874 -0.052 1.730 1.731 1.813 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.800 1.870 -0.048 1.737 1.749 1.763 -0.097 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.783 1.864 -0.041 1.762 1.706 1.764 -0.101 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.788 1.862 -0.041 1.759 1.729 1.751 -0.101 -0.101 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.824 1.862 -0.046 1.778 1.723 1.790 -0.110 -0.095 -0.112
0.008 0.006 0.006 0.008 0.006
35 6.805 1.862 -0.044 1.766 1.739 1.760 -0.103 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.796 1.865 -0.044 1.763 1.719 1.769 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.814 1.861 -0.044 1.751 1.754 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.814 1.859 -0.043 1.754 1.751 1.770 -0.100 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.817 1.860 -0.044 1.752 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.756 1.751 1.772 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.821 1.860 -0.044 1.751 1.761 1.773 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.809 1.860 -0.043 1.756 1.748 1.765 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.774 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.824 1.859 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.716 1.473 0.009 0.219 0.366 0.290 0.038 0.013 0.027
0.053 0.054 0.063 0.048 0.064
mulliken: Qtot = 867.000
cgvc: Finished line minimization 33. Mean atomic displacement = 0.0304
* Maximum dynamic memory allocated = 958 MB
siesta: ==============================
Begin CG move = 94
==============================
outcoor: Atomic coordinates (fractional):
1.00490375 0.65933948 0.37784069 1 1 Zn
0.50706693 0.66000899 0.37765384 1 2 Zn
1.02219021 0.32853126 0.37816538 1 3 Zn
0.48683562 0.32842995 0.37779508 1 4 Zn
1.00537282 0.99501183 0.37667599 1 5 Zn
0.50570668 0.99510999 0.37983544 1 6 Zn
0.69408681 0.62988889 0.39331144 2 7 O
0.18516366 0.66078643 0.38822724 2 8 O
0.67646416 0.34521488 0.38998763 2 9 O
0.20453233 0.32813173 0.38444422 2 10 O
0.68640577 0.99167978 0.39085171 2 11 O
0.18468686 0.99504382 0.38807545 2 12 O
0.23645378 0.15369315 0.35225911 1 13 Zn
0.43409078 0.15758765 0.35013466 2 14 O
0.73540480 0.82114964 0.35917288 1 15 Zn
0.92692500 0.82629142 0.35248754 2 16 O
0.23553094 0.82792663 0.35569648 1 17 Zn
0.43367246 0.82661335 0.35336486 2 18 O
0.73375569 0.49060222 0.34156590 1 19 Zn
0.92678996 0.48951220 0.35140165 2 20 O
0.23569479 0.50256871 0.35233083 1 21 Zn
0.43324798 0.49929765 0.34902100 2 22 O
0.73562891 0.16219120 0.35689577 1 23 Zn
0.93017644 0.16656943 0.35340720 2 24 O
0.49295334 0.16120773 0.28384940 1 25 Zn
0.98540119 0.82835016 0.28660444 1 26 Zn
0.48574149 0.82954396 0.28643836 1 27 Zn
0.98602277 0.49540333 0.28511010 1 28 Zn
0.48157466 0.49597824 0.28301299 1 29 Zn
0.98527053 0.16099533 0.28621118 1 30 Zn
0.17893817 0.16139523 0.28715901 2 31 O
0.68046859 0.82839404 0.29214749 2 32 O
0.18157093 0.82861712 0.28883816 2 33 O
0.67749351 0.49816163 0.28190950 2 34 O
0.18037347 0.49603719 0.28708421 2 35 O
0.68541997 0.16325653 0.29057764 2 36 O
0.23521429 0.99436563 0.25230053 1 37 Zn
0.43150819 0.99517223 0.25259982 2 38 O
0.73563269 0.67172587 0.25176091 1 39 Zn
0.92992807 0.66325853 0.25244283 2 40 O
0.23478160 0.66295214 0.25212205 1 41 Zn
0.43001024 0.66675571 0.25185168 2 42 O
0.73650449 0.32476366 0.25154030 1 43 Zn
0.93107402 0.32768393 0.25242111 2 44 O
0.23456060 0.32779075 0.25206738 1 45 Zn
0.42968067 0.32654082 0.25194124 2 46 O
0.73495883 0.99448780 0.25456119 1 47 Zn
0.92867875 0.99401586 0.25264468 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77123359 0.47486735 0.42602914 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 95
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3862 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000186 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3753 -92231.4766 -92231.4850 0.0430 -3.5426
Dipole moment in unit cell = 0.0000 0.0000 0.5347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 2 -92231.3893 -92231.3436 -92231.3520 0.0413 -3.5513
Dipole moment in unit cell = 0.0000 0.0000 0.4731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 3 -92231.3684 -92231.3894 -92231.3977 0.0163 -3.5480
Dipole moment in unit cell = 0.0000 0.0000 0.2296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000111 Ry/Bohr/e
siesta: 4 -92231.3641 -92231.3745 -92231.3828 0.0084 -3.5443
Dipole moment in unit cell = 0.0000 0.0000 0.2344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e
siesta: 5 -92231.3641 -92231.3720 -92231.3804 0.0082 -3.5447
Dipole moment in unit cell = 0.0000 0.0000 0.3439 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e
siesta: 6 -92231.3615 -92231.3588 -92231.3672 0.0040 -3.5514
Dipole moment in unit cell = 0.0000 0.0000 0.3962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e
siesta: 7 -92231.3605 -92231.3573 -92231.3656 0.0031 -3.5502
Dipole moment in unit cell = 0.0000 0.0000 0.3390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e
siesta: 8 -92231.3603 -92231.3569 -92231.3653 0.0015 -3.5468
Dipole moment in unit cell = 0.0000 0.0000 0.3501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e
siesta: 9 -92231.3603 -92231.3575 -92231.3659 0.0009 -3.5473
Dipole moment in unit cell = 0.0000 0.0000 0.3469 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e
siesta: 10 -92231.3603 -92231.3584 -92231.3668 0.0004 -3.5477
Dipole moment in unit cell = 0.0000 0.0000 0.3451 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3592
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.210014 -4.445674 -0.518642
----------------------------------------
Max 1.381213
Res 0.355831 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.408869 constrained
Stress-tensor-Voigt (kbar): -20.41 -29.17 -14.93 -0.09 -0.89 1.10
(Free)E + p*V (eV/cell) -92190.5663
Target enthalpy (eV/cell) -92231.3675
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.250 0.474 0.216 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.187 0.235
2 11.225 0.499 0.203 1.975 1.979 1.976 1.978 1.975 0.007
0.005 0.003 0.003 0.009 0.240 0.161 0.214
3 11.274 0.496 0.212 1.977 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.008 0.230 0.192 0.241
4 11.198 0.487 0.193 1.979 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.002 0.008 0.234 0.157 0.212
5 11.218 0.466 0.212 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.176 0.225
6 11.214 0.471 0.208 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.176 0.220
13 11.210 0.357 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.242 0.220
15 11.238 0.424 0.203 1.981 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.005 0.006 0.227 0.238 0.227
17 11.220 0.380 0.223 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.217
19 11.209 0.363 0.278 1.985 1.977 1.960 1.974 1.977 0.003
0.008 0.005 0.006 0.005 0.217 0.216 0.234
21 11.213 0.355 0.238 1.983 1.972 1.977 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.222
23 11.221 0.425 0.196 1.983 1.976 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.219
25 11.207 0.386 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.225
26 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.395 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.216 0.390 0.218 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.231
29 11.189 0.366 0.227 1.981 1.974 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.237 0.225 0.220
30 11.211 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.228
37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.201 0.387 0.215 1.982 1.976 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
41 11.206 0.396 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.223
43 11.198 0.379 0.219 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.197 0.391 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.228 0.432 0.191 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.342 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
51 11.170 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.173 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.224
54 11.172 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.709 1.840 -0.027 1.740 1.722 1.672 -0.099 -0.089 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.778 1.887 -0.048 1.707 1.842 1.652 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.731 1.837 -0.029 1.758 1.731 1.679 -0.101 -0.091 -0.078
0.007 0.005 0.004 0.005 0.004
10 6.776 1.890 -0.050 1.701 1.864 1.634 -0.084 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.771 1.887 -0.047 1.663 1.876 1.660 -0.081 -0.140 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.781 1.887 -0.048 1.708 1.848 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.809 1.875 -0.050 1.722 1.727 1.806 -0.093 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.736 1.751 1.778 -0.099 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
18 6.800 1.875 -0.050 1.721 1.734 1.787 -0.091 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.769 1.880 -0.052 1.743 1.725 1.737 -0.100 -0.097 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.815 1.874 -0.051 1.732 1.727 1.811 -0.096 -0.099 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.799 1.870 -0.047 1.735 1.748 1.765 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.705 1.766 -0.101 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.760 1.731 1.753 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.827 1.862 -0.047 1.780 1.722 1.791 -0.111 -0.093 -0.112
0.008 0.007 0.007 0.008 0.006
35 6.805 1.863 -0.044 1.764 1.740 1.760 -0.103 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.798 1.865 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.813 1.861 -0.043 1.751 1.752 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.754 1.750 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.751 1.752 1.778 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.814 1.859 -0.043 1.754 1.752 1.770 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.749 1.758 1.774 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.809 1.861 -0.043 1.757 1.747 1.764 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.821 1.859 -0.044 1.763 1.744 1.779 -0.104 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.697 1.451 0.009 0.217 0.382 0.282 0.040 0.008 0.026
0.053 0.054 0.063 0.048 0.064
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 959 MB
siesta: ==============================
Begin CG move = 95
==============================
outcoor: Atomic coordinates (fractional):
1.00487154 0.65952258 0.37779567 1 1 Zn
0.50693501 0.66021627 0.37761645 1 2 Zn
1.02222000 0.32828439 0.37811098 1 3 Zn
0.48576031 0.32832850 0.37776769 1 4 Zn
1.00525069 0.99489821 0.37670205 1 5 Zn
0.50550174 0.99487026 0.37986699 1 6 Zn
0.69378904 0.63024314 0.39326003 2 7 O
0.18514493 0.66091316 0.38827089 2 8 O
0.67600300 0.34468767 0.39022318 2 9 O
0.20470459 0.32805628 0.38447916 2 10 O
0.68633077 0.99150127 0.39084708 2 11 O
0.18481212 0.99494075 0.38806850 2 12 O
0.23652433 0.15359929 0.35223187 1 13 Zn
0.43414474 0.15726024 0.34997190 2 14 O
0.73542628 0.82121678 0.35913457 1 15 Zn
0.92694575 0.82634707 0.35244765 2 16 O
0.23547400 0.82794036 0.35570444 1 17 Zn
0.43358265 0.82683451 0.35342108 2 18 O
0.73388956 0.49092322 0.34189890 1 19 Zn
0.92713637 0.48950430 0.35144632 2 20 O
0.23579814 0.50269976 0.35229977 1 21 Zn
0.43326788 0.49931717 0.34902358 2 22 O
0.73565097 0.16152962 0.35681952 1 23 Zn
0.93005673 0.16634414 0.35334513 2 24 O
0.49285012 0.16146347 0.28374784 1 25 Zn
0.98529928 0.82827711 0.28651726 1 26 Zn
0.48579156 0.82972343 0.28645633 1 27 Zn
0.98600093 0.49536652 0.28513498 1 28 Zn
0.48202479 0.49608952 0.28303959 1 29 Zn
0.98522183 0.16110226 0.28620226 1 30 Zn
0.17895064 0.16130035 0.28716012 2 31 O
0.68051345 0.82825368 0.29208377 2 32 O
0.18155327 0.82857934 0.28883001 2 33 O
0.67793140 0.49803252 0.28198092 2 34 O
0.18025547 0.49608927 0.28711741 2 35 O
0.68535755 0.16339460 0.29047663 2 36 O
0.23530279 0.99436894 0.25226904 1 37 Zn
0.43138530 0.99521323 0.25255668 2 38 O
0.73559019 0.67156156 0.25177041 1 39 Zn
0.92973048 0.66306637 0.25246782 2 40 O
0.23491416 0.66285848 0.25212136 1 41 Zn
0.43012231 0.66672217 0.25190958 2 42 O
0.73653162 0.32490191 0.25151103 1 43 Zn
0.93099786 0.32770288 0.25238367 2 44 O
0.23469105 0.32785293 0.25208569 1 45 Zn
0.42957006 0.32718025 0.25192809 2 46 O
0.73486834 0.99451743 0.25443007 1 47 Zn
0.92867846 0.99414972 0.25263724 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77161282 0.47396025 0.42600907 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 96
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3597 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000173 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3635 -92231.3353 -92231.3437 0.0141 -3.5491
Dipole moment in unit cell = 0.0000 0.0000 0.0548 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000026 Ry/Bohr/e
siesta: 2 -92231.3678 -92231.3623 -92231.3706 0.0162 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.2711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000131 Ry/Bohr/e
siesta: 3 -92231.3632 -92231.3443 -92231.3528 0.0095 -3.5467
Dipole moment in unit cell = 0.0000 0.0000 0.3070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000148 Ry/Bohr/e
siesta: 4 -92231.3632 -92231.3554 -92231.3638 0.0038 -3.5475
Dipole moment in unit cell = 0.0000 0.0000 0.3546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: 5 -92231.3632 -92231.3582 -92231.3666 0.0028 -3.5488
Dipole moment in unit cell = 0.0000 0.0000 0.3460 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e
siesta: 6 -92231.3631 -92231.3617 -92231.3701 0.0009 -3.5469
Dipole moment in unit cell = 0.0000 0.0000 0.3429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e
siesta: 7 -92231.3631 -92231.3620 -92231.3704 0.0008 -3.5468
Dipole moment in unit cell = 0.0000 0.0000 0.3446 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e
siesta: 8 -92231.3631 -92231.3628 -92231.3712 0.0003 -3.5479
Dipole moment in unit cell = 0.0000 0.0000 0.3422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3629
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.345587 -4.391744 -0.603067
----------------------------------------
Max 1.381545
Res 0.353515 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.346868 constrained
Stress-tensor-Voigt (kbar): -20.31 -29.21 -14.93 -0.08 -0.96 1.11
(Free)E + p*V (eV/cell) -92190.6068
Target enthalpy (eV/cell) -92231.3713
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.249 0.473 0.217 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.187 0.235
2 11.223 0.498 0.203 1.975 1.979 1.976 1.978 1.975 0.007
0.005 0.003 0.003 0.009 0.239 0.161 0.214
3 11.274 0.496 0.212 1.977 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.008 0.230 0.192 0.241
4 11.199 0.488 0.192 1.979 1.977 1.977 1.983 1.974 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.212
5 11.218 0.466 0.212 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.176 0.225
6 11.213 0.470 0.208 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.176 0.220
13 11.210 0.357 0.236 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.220
15 11.238 0.424 0.204 1.981 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.005 0.006 0.227 0.238 0.227
17 11.220 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.217
19 11.210 0.364 0.277 1.985 1.976 1.960 1.974 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.216 0.234
21 11.213 0.355 0.237 1.983 1.972 1.977 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.222
23 11.221 0.426 0.196 1.983 1.976 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.219
25 11.207 0.387 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.226
26 11.215 0.397 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.209 0.396 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.215 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.231
29 11.189 0.365 0.228 1.981 1.974 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.237 0.225 0.220
30 11.211 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.228
37 11.208 0.405 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.200 0.385 0.215 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.206 0.397 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.223
43 11.197 0.378 0.219 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.228
45 11.198 0.392 0.209 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.228 0.432 0.191 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
51 11.170 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.173 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.224
54 11.172 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.149 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.230
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.708 1.841 -0.027 1.737 1.721 1.673 -0.099 -0.089 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.778 1.887 -0.048 1.707 1.841 1.652 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.728 1.836 -0.028 1.756 1.730 1.678 -0.101 -0.090 -0.078
0.007 0.005 0.004 0.005 0.004
10 6.775 1.891 -0.050 1.701 1.864 1.633 -0.084 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.771 1.887 -0.047 1.663 1.876 1.661 -0.081 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.781 1.887 -0.048 1.708 1.848 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.809 1.875 -0.050 1.723 1.727 1.806 -0.093 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.736 1.752 1.779 -0.098 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
18 6.801 1.875 -0.050 1.721 1.734 1.788 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.769 1.880 -0.052 1.743 1.726 1.737 -0.099 -0.097 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.816 1.874 -0.051 1.731 1.727 1.811 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.799 1.870 -0.047 1.735 1.748 1.764 -0.096 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.783 1.864 -0.042 1.762 1.705 1.766 -0.101 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.790 1.862 -0.041 1.760 1.730 1.753 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.827 1.862 -0.047 1.780 1.723 1.791 -0.111 -0.093 -0.112
0.008 0.007 0.007 0.008 0.006
35 6.805 1.863 -0.044 1.765 1.740 1.760 -0.103 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.763 1.719 1.770 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.813 1.861 -0.043 1.751 1.752 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.754 1.750 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.751 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.815 1.859 -0.043 1.754 1.752 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.749 1.759 1.774 -0.099 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.809 1.861 -0.043 1.757 1.747 1.764 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.821 1.858 -0.044 1.764 1.744 1.779 -0.104 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.701 1.456 0.009 0.217 0.379 0.284 0.040 0.009 0.026
0.053 0.054 0.063 0.048 0.064
mulliken: Qtot = 867.000
cgvc: Finished line minimization 34. Mean atomic displacement = 0.0249
* Maximum dynamic memory allocated = 960 MB
siesta: ==============================
Begin CG move = 96
==============================
outcoor: Atomic coordinates (fractional):
1.00408253 0.65853436 0.37799900 1 1 Zn
0.50815260 0.65971208 0.37766926 1 2 Zn
1.02094620 0.32964028 0.37858372 1 3 Zn
0.48739755 0.32908655 0.37713517 1 4 Zn
1.00395044 0.99532697 0.37691376 1 5 Zn
0.50517039 0.99575200 0.37979357 1 6 Zn
0.69290596 0.63117481 0.39282291 2 7 O
0.18505682 0.66119114 0.38811551 2 8 O
0.67847022 0.34600331 0.38937752 2 9 O
0.20395531 0.32867255 0.38451196 2 10 O
0.68749668 0.99391032 0.39034984 2 11 O
0.18548709 0.99467058 0.38808744 2 12 O
0.23675151 0.15429554 0.35247917 1 13 Zn
0.43487499 0.15808589 0.35065983 2 14 O
0.73524247 0.82195041 0.35937837 1 15 Zn
0.92675147 0.82575178 0.35280841 2 16 O
0.23605935 0.82776511 0.35564333 1 17 Zn
0.43373439 0.82636761 0.35336375 2 18 O
0.73643867 0.49059798 0.34183514 1 19 Zn
0.92586382 0.48983535 0.35122827 2 20 O
0.23624449 0.50181784 0.35254595 1 21 Zn
0.43398134 0.49858710 0.34934156 2 22 O
0.73540570 0.16071850 0.35737529 1 23 Zn
0.93018195 0.16695475 0.35317061 2 24 O
0.49322258 0.16112984 0.28409454 1 25 Zn
0.98714370 0.82873567 0.28638715 1 26 Zn
0.48451597 0.82872335 0.28671604 1 27 Zn
0.98641235 0.49474347 0.28499406 1 28 Zn
0.48254694 0.49597944 0.28267869 1 29 Zn
0.98440076 0.16130135 0.28660234 1 30 Zn
0.17913638 0.16116231 0.28698362 2 31 O
0.68100685 0.82715137 0.29234907 2 32 O
0.18115252 0.82877645 0.28898133 2 33 O
0.67333078 0.49685357 0.28100576 2 34 O
0.18073714 0.49552789 0.28664705 2 35 O
0.68596559 0.16477760 0.29070341 2 36 O
0.23492735 0.99435748 0.25241318 1 37 Zn
0.43165022 0.99457343 0.25237952 2 38 O
0.73593307 0.67385421 0.25138200 1 39 Zn
0.92976607 0.66294435 0.25247374 2 40 O
0.23448585 0.66353030 0.25224341 1 41 Zn
0.42939158 0.66546367 0.25192528 2 42 O
0.73669733 0.32464065 0.25142871 1 43 Zn
0.93024296 0.32796145 0.25252248 2 44 O
0.23435747 0.32764920 0.25237833 1 45 Zn
0.42997934 0.32547100 0.25194932 2 46 O
0.73540414 0.99372691 0.25498067 1 47 Zn
0.92869083 0.99443402 0.25277556 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76892461 0.47684912 0.42661955 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 97
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 1.0331 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4023 -92231.4018 -92231.4102 0.0366 -3.5428
Dipole moment in unit cell = -0.0000 -0.0000 -4.4648 D
Electric field for dipole correction = 0.000000 0.000000 0.002152 Ry/Bohr/e
siesta: 2 -92232.2830 -92231.2266 -92231.2350 0.2219 -3.8560
Dipole moment in unit cell = 0.0000 0.0000 0.2175 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000105 Ry/Bohr/e
siesta: 3 -92231.3843 -92231.3981 -92231.4068 0.0305 -3.5263
Dipole moment in unit cell = 0.0000 0.0000 0.2598 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000125 Ry/Bohr/e
siesta: 4 -92231.3834 -92231.3983 -92231.4067 0.0304 -3.5270
Dipole moment in unit cell = 0.0000 0.0000 0.1520 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000073 Ry/Bohr/e
siesta: 5 -92231.3798 -92231.3769 -92231.3854 0.0142 -3.5509
Dipole moment in unit cell = 0.0000 0.0000 0.5283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 6 -92231.3779 -92231.3736 -92231.3821 0.0106 -3.5637
Dipole moment in unit cell = 0.0000 0.0000 0.4861 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 7 -92231.3753 -92231.3712 -92231.3795 0.0076 -3.5548
Dipole moment in unit cell = 0.0000 0.0000 0.4062 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e
siesta: 8 -92231.3740 -92231.3650 -92231.3734 0.0062 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 0.4969 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 9 -92231.3726 -92231.3662 -92231.3746 0.0026 -3.5429
Dipole moment in unit cell = 0.0000 0.0000 0.4573 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 10 -92231.3726 -92231.3666 -92231.3750 0.0023 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.4531 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 11 -92231.3723 -92231.3687 -92231.3771 0.0011 -3.5419
Dipole moment in unit cell = 0.0000 0.0000 0.4530 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 12 -92231.3723 -92231.3688 -92231.3772 0.0010 -3.5417
Dipole moment in unit cell = 0.0000 0.0000 0.4514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 13 -92231.3724 -92231.3706 -92231.3791 0.0004 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 0.4511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3707
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.177889 -4.492701 -0.633337
----------------------------------------
Max 1.380164
Res 0.359364 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.526459 constrained
Stress-tensor-Voigt (kbar): -20.45 -29.76 -14.19 0.06 -0.52 1.50
(Free)E + p*V (eV/cell) -92190.6505
Target enthalpy (eV/cell) -92231.3792
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.250 0.475 0.215 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.220 0.492 0.205 1.975 1.979 1.976 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.162 0.214
3 11.274 0.500 0.209 1.977 1.981 1.973 1.975 1.968 0.009
0.004 0.003 0.006 0.008 0.229 0.191 0.240
4 11.193 0.478 0.198 1.978 1.976 1.976 1.983 1.974 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.213
5 11.223 0.476 0.207 1.979 1.982 1.972 1.982 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.174 0.226
6 11.214 0.473 0.206 1.980 1.980 1.975 1.981 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.214 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.219
15 11.233 0.419 0.205 1.981 1.976 1.977 1.983 1.972 0.004
0.007 0.007 0.004 0.006 0.227 0.237 0.227
17 11.217 0.378 0.223 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.217
19 11.208 0.362 0.274 1.984 1.977 1.963 1.974 1.976 0.004
0.008 0.006 0.006 0.005 0.216 0.220 0.233
21 11.217 0.361 0.235 1.983 1.972 1.977 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.222
23 11.214 0.412 0.203 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.235 0.219
25 11.210 0.392 0.217 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.226
26 11.217 0.399 0.210 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.230
27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.226 0.225
28 11.216 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.232
29 11.181 0.352 0.233 1.981 1.973 1.976 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.223
30 11.210 0.395 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.207 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.203 0.390 0.214 1.982 1.975 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.192 0.370 0.223 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.196 0.388 0.210 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.234 0.440 0.187 1.983 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.228
49 11.177 0.340 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.169 0.330 0.242 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.223
52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.173 0.342 0.235 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.157 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.716 1.840 -0.028 1.743 1.728 1.673 -0.101 -0.091 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.777 1.886 -0.047 1.706 1.842 1.651 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.732 1.837 -0.029 1.755 1.730 1.684 -0.102 -0.090 -0.080
0.007 0.005 0.004 0.005 0.005
10 6.776 1.890 -0.049 1.701 1.864 1.635 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.777 1.885 -0.047 1.662 1.882 1.666 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.848 1.649 -0.083 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
14 6.812 1.875 -0.051 1.720 1.731 1.808 -0.092 -0.100 -0.115
0.009 0.006 0.006 0.008 0.006
16 6.809 1.871 -0.050 1.732 1.752 1.777 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.801 1.875 -0.050 1.722 1.733 1.788 -0.092 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.776 1.880 -0.053 1.750 1.729 1.737 -0.101 -0.099 -0.099
0.007 0.006 0.006 0.008 0.007
22 6.817 1.873 -0.051 1.728 1.731 1.812 -0.094 -0.101 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.800 1.871 -0.048 1.735 1.744 1.770 -0.097 -0.102 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.761 1.741 1.761 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.783 1.864 -0.041 1.760 1.702 1.769 -0.101 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.795 1.863 -0.042 1.763 1.735 1.752 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.820 1.861 -0.046 1.780 1.728 1.776 -0.111 -0.097 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.804 1.863 -0.044 1.761 1.743 1.759 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.796 1.865 -0.044 1.763 1.720 1.768 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.810 1.860 -0.043 1.753 1.750 1.767 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.755 1.753 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.044 1.749 1.756 1.776 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.809 1.861 -0.043 1.757 1.748 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.858 -0.043 1.762 1.744 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.702 1.463 0.009 0.218 0.385 0.277 0.039 0.009 0.024
0.051 0.054 0.062 0.047 0.064
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 960 MB
siesta: ==============================
Begin CG move = 97
==============================
outcoor: Atomic coordinates (fractional):
1.00444158 0.65898406 0.37790647 1 1 Zn
0.50759852 0.65994151 0.37764523 1 2 Zn
1.02152585 0.32902327 0.37836860 1 3 Zn
0.48665251 0.32874160 0.37742300 1 4 Zn
1.00454213 0.99513186 0.37681742 1 5 Zn
0.50532117 0.99535075 0.37982698 1 6 Zn
0.69330781 0.63075085 0.39302182 2 7 O
0.18509692 0.66106464 0.38818622 2 8 O
0.67734749 0.34540462 0.38976234 2 9 O
0.20429628 0.32839211 0.38449703 2 10 O
0.68696612 0.99281407 0.39057611 2 11 O
0.18517994 0.99479352 0.38807882 2 12 O
0.23664813 0.15397871 0.35236664 1 13 Zn
0.43454269 0.15771017 0.35034678 2 14 O
0.73532611 0.82161656 0.35926743 1 15 Zn
0.92683988 0.82602267 0.35264424 2 16 O
0.23579298 0.82784486 0.35567114 1 17 Zn
0.43366534 0.82658007 0.35338984 2 18 O
0.73527868 0.49074598 0.34186415 1 19 Zn
0.92644290 0.48968470 0.35132749 2 20 O
0.23604137 0.50221916 0.35243392 1 21 Zn
0.43365668 0.49891932 0.34919686 2 22 O
0.73551731 0.16108761 0.35712238 1 23 Zn
0.93012497 0.16667689 0.35325003 2 24 O
0.49305309 0.16128166 0.28393677 1 25 Zn
0.98630438 0.82852700 0.28644636 1 26 Zn
0.48509644 0.82917844 0.28659786 1 27 Zn
0.98622513 0.49502699 0.28505819 1 28 Zn
0.48230933 0.49602953 0.28284292 1 29 Zn
0.98477439 0.16121075 0.28642028 1 30 Zn
0.17905186 0.16122512 0.28706394 2 31 O
0.68078232 0.82765298 0.29222834 2 32 O
0.18133488 0.82868675 0.28891247 2 33 O
0.67542432 0.49739006 0.28144951 2 34 O
0.18051796 0.49578335 0.28686109 2 35 O
0.68568890 0.16414826 0.29060021 2 36 O
0.23509820 0.99436270 0.25234759 1 37 Zn
0.43152967 0.99486457 0.25246014 2 38 O
0.73577704 0.67281093 0.25155875 1 39 Zn
0.92974988 0.66299987 0.25247104 2 40 O
0.23468076 0.66322459 0.25218787 1 41 Zn
0.42972411 0.66603636 0.25191814 2 42 O
0.73662192 0.32475954 0.25146617 1 43 Zn
0.93058648 0.32784378 0.25245931 2 44 O
0.23450927 0.32774191 0.25224516 1 45 Zn
0.42979310 0.32624881 0.25193966 2 46 O
0.73516032 0.99408664 0.25473012 1 47 Zn
0.92868520 0.99430465 0.25271262 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.77014790 0.47553452 0.42634175 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 98
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2067 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000100 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4006 -92231.3631 -92231.3715 0.0307 -3.5491
Dipole moment in unit cell = 0.0000 0.0000 2.0456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000986 Ry/Bohr/e
siesta: 2 -92231.4926 -92231.3738 -92231.3822 0.0455 -3.6107
Dipole moment in unit cell = 0.0000 0.0000 0.6400 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 3 -92231.3981 -92231.3707 -92231.3790 0.0229 -3.5541
Dipole moment in unit cell = 0.0000 0.0000 0.6638 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 4 -92231.3985 -92231.3707 -92231.3790 0.0227 -3.5548
Dipole moment in unit cell = 0.0000 0.0000 0.4421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 5 -92231.3974 -92231.3859 -92231.3943 0.0061 -3.5335
Dipole moment in unit cell = 0.0000 0.0000 0.3112 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e
siesta: 6 -92231.3973 -92231.3875 -92231.3959 0.0048 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.4376 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: 7 -92231.3955 -92231.3915 -92231.4000 0.0026 -3.5471
Dipole moment in unit cell = 0.0000 0.0000 0.4241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 8 -92231.3955 -92231.3916 -92231.4000 0.0026 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 0.4009 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e
siesta: 9 -92231.3952 -92231.3933 -92231.4017 0.0011 -3.5437
Dipole moment in unit cell = 0.0000 0.0000 0.4066 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e
siesta: 10 -92231.3951 -92231.3933 -92231.4017 0.0011 -3.5439
Dipole moment in unit cell = 0.0000 0.0000 0.4042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e
siesta: 11 -92231.3952 -92231.3941 -92231.4025 0.0005 -3.5441
Dipole moment in unit cell = 0.0000 0.0000 0.4031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000194 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3944
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.193209 -4.443271 -0.640617
----------------------------------------
Max 1.380726
Res 0.350824 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.222512 constrained
Stress-tensor-Voigt (kbar): -20.37 -29.48 -14.47 -0.01 -0.74 1.32
(Free)E + p*V (eV/cell) -92190.7216
Target enthalpy (eV/cell) -92231.4028
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.250 0.474 0.216 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.221 0.495 0.204 1.975 1.979 1.976 1.978 1.975 0.007
0.005 0.003 0.003 0.009 0.239 0.161 0.214
3 11.274 0.498 0.211 1.977 1.981 1.973 1.974 1.968 0.009
0.004 0.003 0.006 0.008 0.230 0.192 0.241
4 11.196 0.482 0.196 1.978 1.976 1.976 1.983 1.974 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.213
5 11.221 0.471 0.209 1.979 1.982 1.972 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.226
6 11.213 0.472 0.207 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.220
13 11.212 0.361 0.234 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.220
15 11.235 0.421 0.204 1.981 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.005 0.006 0.227 0.238 0.227
17 11.218 0.379 0.223 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.217
19 11.209 0.363 0.275 1.985 1.977 1.962 1.974 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.218 0.234
21 11.215 0.358 0.236 1.983 1.972 1.977 1.982 1.972 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.222
23 11.217 0.418 0.200 1.982 1.976 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.234 0.219
25 11.209 0.390 0.218 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.216 0.398 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.230
27 11.212 0.399 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.216 0.389 0.218 1.982 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.232
29 11.185 0.358 0.230 1.981 1.974 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.222
30 11.210 0.396 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
37 11.208 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.975 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.194 0.373 0.221 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.196 0.390 0.209 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.231 0.437 0.189 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.170 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.173 0.342 0.235 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.713 1.841 -0.028 1.740 1.725 1.673 -0.100 -0.090 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.777 1.886 -0.047 1.707 1.842 1.651 -0.083 -0.133 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.731 1.837 -0.029 1.756 1.730 1.681 -0.101 -0.090 -0.079
0.007 0.005 0.004 0.005 0.004
10 6.775 1.890 -0.050 1.701 1.864 1.634 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.774 1.886 -0.047 1.662 1.879 1.664 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.779 1.888 -0.048 1.707 1.848 1.650 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.811 1.875 -0.051 1.721 1.729 1.807 -0.092 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.050 1.734 1.752 1.778 -0.098 -0.104 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.801 1.875 -0.050 1.722 1.734 1.788 -0.092 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.773 1.880 -0.053 1.747 1.727 1.737 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.817 1.873 -0.051 1.729 1.729 1.811 -0.095 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.800 1.871 -0.048 1.735 1.746 1.767 -0.096 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.043 1.763 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.783 1.864 -0.042 1.761 1.703 1.768 -0.101 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.862 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.823 1.862 -0.046 1.780 1.725 1.783 -0.111 -0.095 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.763 1.741 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.797 1.865 -0.044 1.763 1.720 1.769 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.811 1.861 -0.043 1.751 1.750 1.769 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.754 1.750 1.768 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.752 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.815 1.859 -0.043 1.754 1.752 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.859 -0.044 1.749 1.757 1.775 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.809 1.861 -0.043 1.757 1.748 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.858 -0.044 1.763 1.744 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.701 1.459 0.009 0.218 0.382 0.280 0.039 0.009 0.025
0.052 0.054 0.062 0.047 0.064
mulliken: Qtot = 867.000
cgvc: Finished line minimization 35. Mean atomic displacement = 0.0135
* Maximum dynamic memory allocated = 962 MB
siesta: ==============================
Begin CG move = 98
==============================
outcoor: Atomic coordinates (fractional):
1.00450045 0.65865801 0.37811795 1 1 Zn
0.50774535 0.66007864 0.37751603 1 2 Zn
1.02001731 0.32918461 0.37891491 1 3 Zn
0.48673314 0.32896428 0.37691725 1 4 Zn
1.00492939 0.99504361 0.37700892 1 5 Zn
0.50535458 0.99465705 0.37993441 1 6 Zn
0.69253503 0.63225905 0.39262199 2 7 O
0.18461783 0.66113001 0.38803568 2 8 O
0.67868500 0.34620896 0.38952662 2 9 O
0.20323621 0.32848578 0.38466217 2 10 O
0.68698838 0.99380137 0.39035283 2 11 O
0.18504308 0.99457937 0.38797004 2 12 O
0.23665752 0.15433633 0.35240062 1 13 Zn
0.43480631 0.15788663 0.35062324 2 14 O
0.73552820 0.82266186 0.35923216 1 15 Zn
0.92683377 0.82573055 0.35284614 2 16 O
0.23561807 0.82795536 0.35574840 1 17 Zn
0.43408099 0.82667761 0.35357122 2 18 O
0.73489835 0.49112743 0.34119408 1 19 Zn
0.92694349 0.48996551 0.35114758 2 20 O
0.23657142 0.50207623 0.35231627 1 21 Zn
0.43391179 0.49904654 0.34929881 2 22 O
0.73597606 0.16081436 0.35736204 1 23 Zn
0.93014957 0.16721537 0.35315454 2 24 O
0.49334080 0.16112797 0.28405603 1 25 Zn
0.98632214 0.82843214 0.28635912 1 26 Zn
0.48511613 0.82863920 0.28661584 1 27 Zn
0.98657020 0.49491260 0.28487728 1 28 Zn
0.48248308 0.49535827 0.28284591 1 29 Zn
0.98464070 0.16165537 0.28651460 1 30 Zn
0.17898096 0.16081595 0.28711550 2 31 O
0.68073754 0.82682835 0.29245421 2 32 O
0.18140377 0.82879542 0.28905317 2 33 O
0.67453970 0.49721693 0.28131943 2 34 O
0.18070671 0.49576263 0.28677733 2 35 O
0.68607683 0.16495830 0.29069756 2 36 O
0.23548302 0.99444404 0.25229964 1 37 Zn
0.43156862 0.99436265 0.25243773 2 38 O
0.73556494 0.67252308 0.25163155 1 39 Zn
0.92960194 0.66273296 0.25259643 2 40 O
0.23478025 0.66339839 0.25218812 1 41 Zn
0.42892520 0.66537657 0.25196016 2 42 O
0.73642404 0.32486800 0.25135639 1 43 Zn
0.93001222 0.32782602 0.25247541 2 44 O
0.23510651 0.32746096 0.25223030 1 45 Zn
0.42963995 0.32586178 0.25194889 2 46 O
0.73472999 0.99411750 0.25494326 1 47 Zn
0.92886096 0.99471915 0.25283738 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76780838 0.47700880 0.42688213 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 99
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4174 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4166 -92231.4340 -92231.4425 0.0358 -3.5327
Dipole moment in unit cell = 0.0000 0.0000 0.9492 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: 2 -92231.4478 -92231.3990 -92231.4074 0.0212 -3.5961
Dipole moment in unit cell = 0.0000 0.0000 0.5842 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 3 -92231.4125 -92231.4254 -92231.4338 0.0232 -3.5508
Dipole moment in unit cell = 0.0000 0.0000 0.5461 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000263 Ry/Bohr/e
siesta: 4 -92231.4121 -92231.4253 -92231.4337 0.0228 -3.5490
Dipole moment in unit cell = 0.0000 0.0000 0.3188 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000154 Ry/Bohr/e
siesta: 5 -92231.4124 -92231.4166 -92231.4249 0.0117 -3.5456
Dipole moment in unit cell = 0.0000 0.0000 0.3438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e
siesta: 6 -92231.4113 -92231.4126 -92231.4210 0.0056 -3.5408
Dipole moment in unit cell = 0.0000 0.0000 0.3998 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e
siesta: 7 -92231.4113 -92231.4101 -92231.4185 0.0026 -3.5408
Dipole moment in unit cell = 0.0000 0.0000 0.4096 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e
siesta: 8 -92231.4110 -92231.4097 -92231.4182 0.0012 -3.5424
Dipole moment in unit cell = 0.0000 0.0000 0.4155 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 9 -92231.4109 -92231.4096 -92231.4180 0.0009 -3.5430
Dipole moment in unit cell = 0.0000 0.0000 0.4114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: 10 -92231.4109 -92231.4100 -92231.4184 0.0004 -3.5421
Dipole moment in unit cell = 0.0000 0.0000 0.4116 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4101
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.868663 -4.189771 -0.260258
----------------------------------------
Max 1.380912
Res 0.352206 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.328328 constrained
Stress-tensor-Voigt (kbar): -20.72 -29.61 -14.35 -0.05 -0.70 1.19
(Free)E + p*V (eV/cell) -92190.5043
Target enthalpy (eV/cell) -92231.4185
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.247 0.471 0.216 1.977 1.979 1.973 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.216 0.488 0.207 1.975 1.979 1.975 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.162 0.214
3 11.272 0.498 0.209 1.977 1.981 1.974 1.975 1.968 0.009
0.004 0.003 0.006 0.008 0.229 0.191 0.240
4 11.196 0.481 0.197 1.978 1.976 1.976 1.983 1.973 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.213
5 11.222 0.473 0.209 1.979 1.982 1.972 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.226
6 11.210 0.468 0.208 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.219
15 11.231 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.004 0.006 0.227 0.237 0.227
17 11.217 0.377 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.216
19 11.209 0.367 0.272 1.985 1.977 1.962 1.974 1.977 0.003
0.008 0.005 0.006 0.005 0.216 0.218 0.234
21 11.216 0.362 0.233 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.244 0.243 0.221
23 11.214 0.414 0.201 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.234 0.219
25 11.213 0.394 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.217 0.402 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.215 0.387 0.219 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.232
29 11.183 0.354 0.233 1.981 1.974 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.222
30 11.207 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
37 11.207 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.201 0.386 0.215 1.982 1.975 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.227
41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.192 0.368 0.224 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.197 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.236 0.444 0.186 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.173 0.343 0.235 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.714 1.841 -0.028 1.741 1.726 1.671 -0.100 -0.090 -0.074
0.007 0.005 0.004 0.005 0.005
8 6.779 1.885 -0.047 1.708 1.844 1.652 -0.084 -0.134 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.729 1.836 -0.028 1.754 1.729 1.683 -0.101 -0.090 -0.080
0.007 0.005 0.004 0.005 0.004
10 6.775 1.890 -0.049 1.701 1.863 1.636 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.778 1.884 -0.047 1.664 1.881 1.666 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.781 1.887 -0.048 1.708 1.850 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.811 1.875 -0.051 1.719 1.731 1.808 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.050 1.734 1.752 1.777 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.721 1.734 1.791 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.773 1.879 -0.052 1.746 1.724 1.740 -0.100 -0.098 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.800 1.871 -0.048 1.737 1.744 1.769 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.763 1.740 1.760 -0.102 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.761 1.704 1.768 -0.101 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.042 1.762 1.732 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.827 1.862 -0.047 1.784 1.727 1.783 -0.112 -0.095 -0.110
0.009 0.007 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.796 1.866 -0.044 1.761 1.721 1.768 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.810 1.861 -0.043 1.751 1.750 1.768 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.753 1.751 1.767 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.755 1.753 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.750 1.757 1.775 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.808 1.861 -0.043 1.756 1.747 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.774 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.702 1.466 0.009 0.218 0.389 0.274 0.039 0.006 0.023
0.051 0.054 0.062 0.047 0.064
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 963 MB
siesta: ==============================
Begin CG move = 99
==============================
outcoor: Atomic coordinates (fractional):
1.00449538 0.65868609 0.37809974 1 1 Zn
0.50773271 0.66006684 0.37752715 1 2 Zn
1.02014721 0.32917072 0.37886787 1 3 Zn
0.48672619 0.32894510 0.37696080 1 4 Zn
1.00489604 0.99505121 0.37699243 1 5 Zn
0.50535170 0.99471679 0.37992516 1 6 Zn
0.69260158 0.63212918 0.39265642 2 7 O
0.18465909 0.66112438 0.38804864 2 8 O
0.67856983 0.34613970 0.38954691 2 9 O
0.20332749 0.32847771 0.38464795 2 10 O
0.68698647 0.99371635 0.39037205 2 11 O
0.18505486 0.99459781 0.38797941 2 12 O
0.23665671 0.15430554 0.35239769 1 13 Zn
0.43478361 0.15787143 0.35059943 2 14 O
0.73551080 0.82257185 0.35923520 1 15 Zn
0.92683430 0.82575571 0.35282876 2 16 O
0.23563314 0.82794584 0.35574175 1 17 Zn
0.43404520 0.82666921 0.35355560 2 18 O
0.73493110 0.49109459 0.34125178 1 19 Zn
0.92690038 0.48994133 0.35116307 2 20 O
0.23652578 0.50208853 0.35232640 1 21 Zn
0.43388982 0.49903559 0.34929003 2 22 O
0.73593656 0.16083789 0.35734140 1 23 Zn
0.93014745 0.16716900 0.35316277 2 24 O
0.49331602 0.16114120 0.28404576 1 25 Zn
0.98632061 0.82844031 0.28636664 1 26 Zn
0.48511443 0.82868564 0.28661429 1 27 Zn
0.98654048 0.49492245 0.28489285 1 28 Zn
0.48246812 0.49541608 0.28284565 1 29 Zn
0.98465221 0.16161708 0.28650648 1 30 Zn
0.17898707 0.16085118 0.28711106 2 31 O
0.68074140 0.82689936 0.29243476 2 32 O
0.18139784 0.82878606 0.28904105 2 33 O
0.67461587 0.49723184 0.28133063 2 34 O
0.18069045 0.49576441 0.28678455 2 35 O
0.68604342 0.16488855 0.29068918 2 36 O
0.23544988 0.99443703 0.25230377 1 37 Zn
0.43156527 0.99440587 0.25243966 2 38 O
0.73558321 0.67254787 0.25162528 1 39 Zn
0.92961468 0.66275594 0.25258563 2 40 O
0.23477168 0.66338342 0.25218810 1 41 Zn
0.42899399 0.66543339 0.25195654 2 42 O
0.73644108 0.32485866 0.25136584 1 43 Zn
0.93006167 0.32782755 0.25247403 2 44 O
0.23505509 0.32748515 0.25223158 1 45 Zn
0.42965314 0.32589511 0.25194809 2 46 O
0.73476705 0.99411485 0.25492491 1 47 Zn
0.92884583 0.99468346 0.25282664 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76800983 0.47688185 0.42683560 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 100
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = 0.0000 0.0000 0.4128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4112 -92231.4075 -92231.4159 0.0012 -3.5432
Dipole moment in unit cell = 0.0000 0.0000 0.3382 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e
siesta: 2 -92231.4116 -92231.4110 -92231.4194 0.0021 -3.5389
Dipole moment in unit cell = 0.0000 0.0000 0.3982 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e
siesta: 3 -92231.4111 -92231.4083 -92231.4168 0.0008 -3.5423
Dipole moment in unit cell = 0.0000 0.0000 0.4111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: 4 -92231.4111 -92231.4094 -92231.4179 0.0006 -3.5422
Dipole moment in unit cell = 0.0000 0.0000 0.4179 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e
siesta: 5 -92231.4111 -92231.4097 -92231.4181 0.0007 -3.5424
Dipole moment in unit cell = 0.0000 0.0000 0.4124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: 6 -92231.4110 -92231.4107 -92231.4191 0.0002 -3.5423
Dipole moment in unit cell = 0.0000 0.0000 0.4134 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4107
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.900060 -4.212243 -0.283956
----------------------------------------
Max 1.380848
Res 0.351739 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.296203 constrained
Stress-tensor-Voigt (kbar): -20.69 -29.60 -14.36 -0.05 -0.70 1.20
(Free)E + p*V (eV/cell) -92190.5313
Target enthalpy (eV/cell) -92231.4191
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.247 0.471 0.216 1.977 1.979 1.973 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.217 0.488 0.207 1.975 1.979 1.976 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.162 0.214
3 11.272 0.498 0.209 1.977 1.981 1.974 1.975 1.968 0.009
0.004 0.003 0.006 0.008 0.229 0.191 0.240
4 11.196 0.481 0.197 1.978 1.976 1.976 1.983 1.974 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.213
5 11.222 0.473 0.209 1.979 1.982 1.972 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.225
6 11.210 0.468 0.208 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.219
15 11.231 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.007 0.007 0.004 0.006 0.227 0.237 0.227
17 11.217 0.377 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.216
19 11.209 0.367 0.272 1.985 1.977 1.962 1.974 1.977 0.003
0.008 0.005 0.006 0.005 0.216 0.218 0.234
21 11.216 0.362 0.234 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.221
23 11.214 0.414 0.201 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.234 0.219
25 11.212 0.394 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.226
26 11.217 0.401 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.213 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.215 0.387 0.219 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.232
29 11.183 0.355 0.233 1.981 1.974 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.222
30 11.208 0.394 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.227
37 11.208 0.405 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.201 0.387 0.215 1.982 1.975 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.227
41 11.204 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.192 0.369 0.224 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.197 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.235 0.443 0.186 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.177 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.224
54 11.173 0.343 0.235 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.714 1.841 -0.028 1.741 1.726 1.671 -0.100 -0.090 -0.074
0.007 0.005 0.004 0.005 0.005
8 6.779 1.885 -0.047 1.708 1.844 1.652 -0.084 -0.134 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.729 1.836 -0.028 1.754 1.729 1.683 -0.101 -0.090 -0.079
0.007 0.005 0.004 0.005 0.004
10 6.775 1.890 -0.049 1.701 1.863 1.635 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.778 1.885 -0.047 1.664 1.881 1.666 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.781 1.887 -0.048 1.708 1.850 1.650 -0.084 -0.136 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.811 1.875 -0.051 1.719 1.731 1.808 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.734 1.752 1.777 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.721 1.734 1.790 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.773 1.879 -0.052 1.746 1.725 1.740 -0.100 -0.098 -0.100
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.800 1.871 -0.048 1.737 1.744 1.769 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.763 1.740 1.760 -0.102 -0.103 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.761 1.704 1.768 -0.101 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.042 1.762 1.732 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.827 1.862 -0.047 1.784 1.727 1.783 -0.112 -0.095 -0.110
0.009 0.007 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.796 1.866 -0.044 1.761 1.721 1.768 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
38 6.810 1.861 -0.043 1.751 1.750 1.768 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.811 1.860 -0.043 1.753 1.751 1.767 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.859 -0.043 1.755 1.753 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.750 1.757 1.775 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.808 1.861 -0.043 1.756 1.747 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.774 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.702 1.465 0.009 0.218 0.388 0.275 0.039 0.006 0.023
0.051 0.054 0.062 0.047 0.064
mulliken: Qtot = 867.000
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0124
* Maximum dynamic memory allocated = 963 MB
siesta: ==============================
Begin CG move = 100
==============================
outcoor: Atomic coordinates (fractional):
1.00424810 0.65840502 0.37834697 1 1 Zn
0.50757713 0.66036373 0.37739643 1 2 Zn
1.01801929 0.32925943 0.37970998 1 3 Zn
0.48728355 0.32903494 0.37681238 1 4 Zn
1.00483162 0.99498300 0.37697827 1 5 Zn
0.50533962 0.99434069 0.38005249 1 6 Zn
0.69225859 0.63315300 0.39222649 2 7 O
0.18467264 0.66093121 0.38790382 2 8 O
0.67934243 0.34709300 0.38938763 2 9 O
0.20202405 0.32856902 0.38478389 2 10 O
0.68672783 0.99411416 0.39034633 2 11 O
0.18515343 0.99472982 0.38790462 2 12 O
0.23648051 0.15478471 0.35242103 1 13 Zn
0.43478957 0.15739093 0.35073948 2 14 O
0.73574637 0.82395545 0.35919110 1 15 Zn
0.92703384 0.82579134 0.35296814 2 16 O
0.23561464 0.82785790 0.35575513 1 17 Zn
0.43409182 0.82686175 0.35370415 2 18 O
0.73508257 0.49179041 0.34129742 1 19 Zn
0.92721586 0.49028674 0.35096946 2 20 O
0.23644347 0.50196380 0.35227329 1 21 Zn
0.43387048 0.49951984 0.34922662 2 22 O
0.73638450 0.16147046 0.35753200 1 23 Zn
0.93032965 0.16727988 0.35318597 2 24 O
0.49357788 0.16084453 0.28415015 1 25 Zn
0.98600368 0.82834864 0.28641113 1 26 Zn
0.48532297 0.82831676 0.28656678 1 27 Zn
0.98685936 0.49481091 0.28469033 1 28 Zn
0.48209888 0.49498676 0.28290895 1 29 Zn
0.98487836 0.16198402 0.28649280 1 30 Zn
0.17896305 0.16058521 0.28718397 2 31 O
0.68052021 0.82643238 0.29258768 2 32 O
0.18157931 0.82889110 0.28912865 2 33 O
0.67453878 0.49731929 0.28106751 2 34 O
0.18096229 0.49572841 0.28676359 2 35 O
0.68619254 0.16538645 0.29076606 2 36 O
0.23555775 0.99444025 0.25227276 1 37 Zn
0.43180991 0.99411923 0.25252026 2 38 O
0.73549668 0.67194912 0.25168966 1 39 Zn
0.92929993 0.66258881 0.25265807 2 40 O
0.23460294 0.66346963 0.25218699 1 41 Zn
0.42851369 0.66487956 0.25201398 2 42 O
0.73626948 0.32497990 0.25130551 1 43 Zn
0.92956324 0.32782587 0.25241048 2 44 O
0.23517477 0.32727088 0.25218621 1 45 Zn
0.42958839 0.32558615 0.25195780 2 46 O
0.73460735 0.99425463 0.25497638 1 47 Zn
0.92879573 0.99494777 0.25293278 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76535613 0.47837041 0.42714745 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 101
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6022 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4384 -92231.4384 -92231.4469 0.0256 -3.5287
Dipole moment in unit cell = -0.0000 -0.0000 -0.5717 D
Electric field for dipole correction = 0.000000 0.000000 0.000276 Ry/Bohr/e
siesta: 2 -92231.4870 -92231.4225 -92231.4309 0.0564 -3.5639
Dipole moment in unit cell = 0.0000 0.0000 0.2835 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000137 Ry/Bohr/e
siesta: 3 -92231.4359 -92231.4373 -92231.4459 0.0180 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.2893 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000139 Ry/Bohr/e
siesta: 4 -92231.4357 -92231.4363 -92231.4447 0.0145 -3.5401
Dipole moment in unit cell = 0.0000 0.0000 0.4210 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 5 -92231.4362 -92231.4331 -92231.4415 0.0096 -3.5509
Dipole moment in unit cell = 0.0000 0.0000 0.4809 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 6 -92231.4347 -92231.4323 -92231.4407 0.0040 -3.5444
Dipole moment in unit cell = 0.0000 0.0000 0.4145 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 7 -92231.4344 -92231.4319 -92231.4403 0.0020 -3.5368
Dipole moment in unit cell = 0.0000 0.0000 0.4521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 8 -92231.4340 -92231.4323 -92231.4407 0.0016 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.4492 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: 9 -92231.4341 -92231.4325 -92231.4409 0.0012 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.4475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: 10 -92231.4340 -92231.4331 -92231.4414 0.0003 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.4462 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4330
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.525576 -3.953204 -0.215387
----------------------------------------
Max 1.380720
Res 0.351820 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.264441 constrained
Stress-tensor-Voigt (kbar): -20.83 -29.69 -14.27 -0.09 -0.74 1.18
(Free)E + p*V (eV/cell) -92190.4641
Target enthalpy (eV/cell) -92231.4414
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.247 0.472 0.215 1.977 1.979 1.973 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.214 0.484 0.208 1.975 1.979 1.975 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.162 0.214
3 11.272 0.502 0.206 1.977 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.229 0.191 0.240
4 11.200 0.487 0.196 1.978 1.976 1.976 1.983 1.973 0.007
0.005 0.002 0.002 0.009 0.234 0.157 0.213
5 11.222 0.472 0.209 1.979 1.982 1.972 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.226
6 11.207 0.465 0.209 1.980 1.979 1.974 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.213 0.366 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.218
15 11.228 0.412 0.207 1.981 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.226 0.238 0.227
17 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.216
19 11.208 0.367 0.271 1.985 1.977 1.963 1.974 1.977 0.003
0.008 0.005 0.006 0.005 0.215 0.218 0.234
21 11.215 0.363 0.232 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.244 0.243 0.220
23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.234 0.219
25 11.214 0.395 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.218 0.404 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.214 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.232
29 11.183 0.354 0.233 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.224 0.222
30 11.206 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.226 0.227
37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.200 0.383 0.217 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
41 11.203 0.392 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.189 0.365 0.226 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.198 0.390 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.238 0.447 0.184 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.341 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.175 0.339 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.171 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.717 1.841 -0.028 1.743 1.728 1.673 -0.101 -0.090 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.780 1.884 -0.047 1.708 1.846 1.652 -0.084 -0.134 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.732 1.837 -0.029 1.755 1.730 1.685 -0.102 -0.090 -0.080
0.007 0.005 0.004 0.005 0.005
10 6.774 1.889 -0.048 1.701 1.863 1.636 -0.084 -0.134 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.780 1.884 -0.047 1.665 1.882 1.668 -0.080 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.708 1.851 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.809 1.875 -0.050 1.718 1.731 1.807 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.050 1.734 1.751 1.778 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.773 1.878 -0.051 1.747 1.723 1.742 -0.100 -0.098 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.729 1.732 1.812 -0.095 -0.101 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.801 1.871 -0.048 1.737 1.743 1.770 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.792 1.862 -0.042 1.762 1.731 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.827 1.862 -0.047 1.783 1.728 1.783 -0.112 -0.096 -0.110
0.009 0.007 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.796 1.866 -0.044 1.761 1.721 1.767 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.810 1.861 -0.043 1.750 1.750 1.768 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.753 1.752 1.767 -0.100 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.817 1.859 -0.043 1.756 1.754 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.751 1.757 1.775 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.755 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.700 1.465 0.009 0.218 0.393 0.271 0.039 0.006 0.022
0.050 0.055 0.062 0.046 0.064
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 964 MB
siesta: ==============================
Begin CG move = 101
==============================
outcoor: Atomic coordinates (fractional):
1.00385246 0.65795531 0.37874254 1 1 Zn
0.50732819 0.66083876 0.37718727 1 2 Zn
1.01461461 0.32940136 0.38105736 1 3 Zn
0.48817533 0.32917869 0.37657491 1 4 Zn
1.00472855 0.99487387 0.37695562 1 5 Zn
0.50532028 0.99373894 0.38025623 1 6 Zn
0.69170981 0.63479112 0.39153861 2 7 O
0.18469433 0.66062213 0.38767211 2 8 O
0.68057859 0.34861827 0.38913277 2 9 O
0.19993855 0.32871511 0.38500139 2 10 O
0.68631402 0.99475065 0.39030517 2 11 O
0.18531115 0.99494103 0.38778496 2 12 O
0.23619860 0.15555139 0.35245836 1 13 Zn
0.43479910 0.15662212 0.35096356 2 14 O
0.73612327 0.82616921 0.35912054 1 15 Zn
0.92735311 0.82584836 0.35319114 2 16 O
0.23558505 0.82771718 0.35577654 1 17 Zn
0.43416642 0.82716981 0.35394182 2 18 O
0.73532492 0.49290373 0.34137045 1 19 Zn
0.92772062 0.49083939 0.35065968 2 20 O
0.23631177 0.50176424 0.35218831 1 21 Zn
0.43383954 0.50029465 0.34912516 2 22 O
0.73710121 0.16248256 0.35783697 1 23 Zn
0.93062118 0.16745729 0.35322310 2 24 O
0.49399685 0.16036985 0.28431717 1 25 Zn
0.98549661 0.82820197 0.28648233 1 26 Zn
0.48565663 0.82772656 0.28649076 1 27 Zn
0.98736956 0.49463243 0.28436628 1 28 Zn
0.48150809 0.49429986 0.28301022 1 29 Zn
0.98524019 0.16257112 0.28647091 1 30 Zn
0.17892462 0.16015965 0.28730064 2 31 O
0.68016630 0.82568521 0.29283234 2 32 O
0.18186966 0.82905917 0.28926881 2 33 O
0.67441545 0.49745922 0.28064651 2 34 O
0.18139724 0.49567082 0.28673007 2 35 O
0.68643114 0.16618309 0.29088907 2 36 O
0.23573034 0.99444541 0.25222315 1 37 Zn
0.43220132 0.99366059 0.25264923 2 38 O
0.73535823 0.67099111 0.25179268 1 39 Zn
0.92879633 0.66232139 0.25277397 2 40 O
0.23433295 0.66360757 0.25218521 1 41 Zn
0.42774521 0.66399342 0.25210589 2 42 O
0.73599492 0.32517389 0.25120897 1 43 Zn
0.92876576 0.32782319 0.25230880 2 44 O
0.23536626 0.32692805 0.25211360 1 45 Zn
0.42948479 0.32509182 0.25197333 2 46 O
0.73435184 0.99447829 0.25505874 1 47 Zn
0.92871558 0.99537066 0.25310261 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76111020 0.48075210 0.42764641 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 102
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8331 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4444 -92231.4312 -92231.4396 0.0210 -3.5189
Dipole moment in unit cell = -0.0000 -0.0000 -2.0492 D
Electric field for dipole correction = 0.000000 0.000000 0.000988 Ry/Bohr/e
siesta: 2 -92231.7075 -92231.3828 -92231.3911 0.1305 -3.6437
Dipole moment in unit cell = 0.0000 0.0000 0.4233 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 3 -92231.4360 -92231.4322 -92231.4409 0.0159 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.4172 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e
siesta: 4 -92231.4356 -92231.4322 -92231.4406 0.0156 -3.5218
Dipole moment in unit cell = 0.0000 0.0000 0.4786 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 5 -92231.4337 -92231.4295 -92231.4379 0.0113 -3.5450
Dipole moment in unit cell = 0.0000 0.0000 0.4464 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 6 -92231.4321 -92231.4293 -92231.4377 0.0061 -3.5367
Dipole moment in unit cell = 0.0000 0.0000 0.4736 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 7 -92231.4323 -92231.4282 -92231.4365 0.0033 -3.5311
Dipole moment in unit cell = 0.0000 0.0000 0.5433 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: 8 -92231.4315 -92231.4290 -92231.4374 0.0023 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.4993 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 9 -92231.4314 -92231.4291 -92231.4375 0.0016 -3.5325
Dipole moment in unit cell = 0.0000 0.0000 0.5094 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 10 -92231.4314 -92231.4298 -92231.4382 0.0009 -3.5324
Dipole moment in unit cell = 0.0000 0.0000 0.4980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 11 -92231.4314 -92231.4300 -92231.4384 0.0004 -3.5322
Dipole moment in unit cell = 0.0000 0.0000 0.4980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4306
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.673665 -3.759065 -0.446918
----------------------------------------
Max 1.380308
Res 0.355779 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.296631 constrained
Stress-tensor-Voigt (kbar): -20.85 -29.85 -14.09 -0.14 -0.81 1.13
(Free)E + p*V (eV/cell) -92190.4594
Target enthalpy (eV/cell) -92231.4389
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.246 0.472 0.214 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.233 0.187 0.235
2 11.208 0.476 0.211 1.975 1.979 1.975 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.163 0.214
3 11.274 0.509 0.200 1.978 1.980 1.975 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.228 0.190 0.240
4 11.207 0.495 0.194 1.978 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.213
5 11.223 0.472 0.209 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.227
6 11.202 0.459 0.211 1.980 1.979 1.974 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.219
13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.217
15 11.222 0.406 0.210 1.981 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.225 0.238 0.227
17 11.214 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.244 0.216
19 11.206 0.366 0.269 1.985 1.977 1.964 1.975 1.977 0.003
0.008 0.005 0.006 0.005 0.214 0.218 0.235
21 11.214 0.366 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.218
23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.220
25 11.216 0.397 0.215 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.227
26 11.220 0.409 0.204 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.229
27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.211 0.385 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.182 0.352 0.234 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.224 0.222
30 11.204 0.392 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.226
37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.197 0.378 0.219 1.982 1.976 1.974 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.203 0.390 0.210 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.231 0.231 0.224
43 11.186 0.359 0.228 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.228
45 11.199 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.241 0.454 0.181 1.984 1.976 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
50 11.176 0.341 0.236 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.172 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.346 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.722 1.841 -0.029 1.747 1.730 1.675 -0.102 -0.090 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.783 1.883 -0.047 1.709 1.849 1.653 -0.084 -0.135 -0.078
0.007 0.006 0.007 0.007 0.006
9 6.736 1.838 -0.030 1.756 1.732 1.687 -0.103 -0.090 -0.081
0.007 0.005 0.004 0.005 0.005
10 6.771 1.887 -0.047 1.701 1.861 1.638 -0.083 -0.134 -0.080
0.008 0.005 0.006 0.006 0.005
11 6.784 1.882 -0.047 1.666 1.883 1.670 -0.081 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.886 -0.048 1.708 1.854 1.649 -0.084 -0.137 -0.078
0.007 0.006 0.007 0.007 0.006
14 6.807 1.875 -0.050 1.715 1.731 1.806 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.735 1.751 1.779 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.720 1.736 1.793 -0.090 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.774 1.877 -0.050 1.747 1.720 1.745 -0.100 -0.098 -0.101
0.007 0.006 0.006 0.007 0.006
22 6.819 1.873 -0.051 1.728 1.732 1.813 -0.095 -0.100 -0.116
0.008 0.007 0.006 0.009 0.007
24 6.803 1.872 -0.048 1.739 1.741 1.772 -0.098 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.765 1.740 1.759 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.764 1.706 1.765 -0.103 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.762 1.729 1.752 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.827 1.862 -0.047 1.781 1.730 1.784 -0.111 -0.097 -0.110
0.009 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.762 1.743 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.795 1.866 -0.044 1.760 1.721 1.766 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.749 1.750 1.768 -0.098 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.752 1.754 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.752 1.753 1.776 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.818 1.859 -0.043 1.757 1.755 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.751 1.756 1.775 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.805 1.861 -0.042 1.754 1.747 1.761 -0.100 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.839 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.778 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.698 1.465 0.009 0.219 0.399 0.263 0.039 0.006 0.021
0.049 0.055 0.062 0.046 0.065
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 966 MB
siesta: ==============================
Begin CG move = 102
==============================
outcoor: Atomic coordinates (fractional):
1.00407209 0.65820495 0.37852296 1 1 Zn
0.50746638 0.66057507 0.37730338 1 2 Zn
1.01650458 0.32932257 0.38030941 1 3 Zn
0.48768029 0.32909890 0.37670674 1 4 Zn
1.00478576 0.99493445 0.37696819 1 5 Zn
0.50533102 0.99407298 0.38014313 1 6 Zn
0.69201445 0.63388178 0.39192046 2 7 O
0.18468229 0.66079370 0.38780073 2 8 O
0.67989238 0.34777157 0.38927424 2 9 O
0.20109624 0.32863401 0.38488066 2 10 O
0.68654373 0.99439733 0.39032802 2 11 O
0.18522360 0.99482379 0.38785138 2 12 O
0.23635509 0.15512580 0.35243763 1 13 Zn
0.43479381 0.15704890 0.35083917 2 14 O
0.73591405 0.82494033 0.35915971 1 15 Zn
0.92717588 0.82581671 0.35306735 2 16 O
0.23560148 0.82779530 0.35576465 1 17 Zn
0.43412501 0.82699880 0.35380989 2 18 O
0.73519039 0.49228571 0.34132991 1 19 Zn
0.92744042 0.49053261 0.35083164 2 20 O
0.23638488 0.50187502 0.35223548 1 21 Zn
0.43385672 0.49986455 0.34918148 2 22 O
0.73670336 0.16192073 0.35766768 1 23 Zn
0.93045935 0.16735881 0.35320249 2 24 O
0.49376427 0.16063335 0.28422445 1 25 Zn
0.98577809 0.82828339 0.28644281 1 26 Zn
0.48547141 0.82805419 0.28653296 1 27 Zn
0.98708634 0.49473150 0.28454616 1 28 Zn
0.48183604 0.49468116 0.28295400 1 29 Zn
0.98503933 0.16224521 0.28648306 1 30 Zn
0.17894595 0.16039588 0.28723588 2 31 O
0.68036276 0.82609997 0.29269653 2 32 O
0.18170848 0.82896587 0.28919100 2 33 O
0.67448391 0.49738155 0.28088021 2 34 O
0.18115579 0.49570279 0.28674868 2 35 O
0.68629869 0.16574087 0.29082079 2 36 O
0.23563453 0.99444255 0.25225069 1 37 Zn
0.43198404 0.99391519 0.25257764 2 38 O
0.73543508 0.67152291 0.25173550 1 39 Zn
0.92907588 0.66246984 0.25270963 2 40 O
0.23448283 0.66353100 0.25218620 1 41 Zn
0.42817180 0.66448533 0.25205487 2 42 O
0.73614733 0.32506621 0.25126256 1 43 Zn
0.92920845 0.32782468 0.25236524 2 44 O
0.23525996 0.32711836 0.25215391 1 45 Zn
0.42954230 0.32536623 0.25196471 2 46 O
0.73449368 0.99435414 0.25501302 1 47 Zn
0.92876008 0.99513591 0.25300833 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76346716 0.47943000 0.42736943 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 103
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3474 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000167 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4444 -92231.4298 -92231.4382 0.0220 -3.5451
Dipole moment in unit cell = 0.0000 0.0000 1.2191 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 2 -92231.4711 -92231.4312 -92231.4396 0.0379 -3.5284
Dipole moment in unit cell = 0.0000 0.0000 0.6084 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 3 -92231.4418 -92231.4330 -92231.4412 0.0150 -3.5375
Dipole moment in unit cell = 0.0000 0.0000 0.5421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e
siesta: 4 -92231.4412 -92231.4340 -92231.4424 0.0129 -3.5339
Dipole moment in unit cell = 0.0000 0.0000 0.4798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 5 -92231.4419 -92231.4360 -92231.4444 0.0071 -3.5262
Dipole moment in unit cell = 0.0000 0.0000 0.5260 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 6 -92231.4410 -92231.4382 -92231.4466 0.0020 -3.5366
Dipole moment in unit cell = 0.0000 0.0000 0.4976 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 7 -92231.4410 -92231.4385 -92231.4469 0.0018 -3.5369
Dipole moment in unit cell = 0.0000 0.0000 0.4669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 8 -92231.4407 -92231.4396 -92231.4480 0.0010 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4697 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 9 -92231.4406 -92231.4395 -92231.4479 0.0010 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.4716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 10 -92231.4407 -92231.4401 -92231.4484 0.0002 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.4728 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4401
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.511817 -3.843821 -0.371118
----------------------------------------
Max 1.380260
Res 0.352541 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.192519 constrained
Stress-tensor-Voigt (kbar): -20.85 -29.76 -14.19 -0.10 -0.76 1.16
(Free)E + p*V (eV/cell) -92190.4618
Target enthalpy (eV/cell) -92231.4485
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.246 0.472 0.215 1.977 1.979 1.973 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.234 0.188 0.235
2 11.211 0.480 0.210 1.975 1.979 1.975 1.977 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.162 0.214
3 11.273 0.505 0.203 1.977 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.228 0.190 0.240
4 11.203 0.491 0.195 1.978 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.002 0.009 0.234 0.156 0.213
5 11.223 0.472 0.209 1.979 1.982 1.972 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.175 0.226
6 11.205 0.462 0.210 1.980 1.979 1.974 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.220
13 11.213 0.367 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.243 0.218
15 11.225 0.409 0.208 1.981 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.226 0.238 0.227
17 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.244 0.216
19 11.207 0.366 0.270 1.985 1.977 1.963 1.974 1.977 0.003
0.008 0.005 0.006 0.005 0.215 0.218 0.234
21 11.215 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.213 0.414 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.219
25 11.215 0.396 0.215 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.219 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.230
27 11.214 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.386 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.232
29 11.182 0.353 0.234 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.224 0.222
30 11.205 0.393 0.210 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.226 0.227
37 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.199 0.381 0.218 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.232 0.224
43 11.188 0.363 0.227 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.228
45 11.198 0.391 0.209 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.239 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.336 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.345 0.234 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.720 1.841 -0.029 1.745 1.729 1.674 -0.101 -0.090 -0.075
0.007 0.005 0.004 0.005 0.005
8 6.781 1.884 -0.047 1.708 1.847 1.653 -0.084 -0.134 -0.077
0.007 0.006 0.007 0.007 0.006
9 6.734 1.837 -0.029 1.756 1.731 1.686 -0.102 -0.090 -0.081
0.007 0.005 0.004 0.005 0.005
10 6.773 1.888 -0.048 1.701 1.862 1.637 -0.083 -0.134 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.782 1.883 -0.047 1.666 1.883 1.669 -0.081 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.708 1.852 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.808 1.875 -0.050 1.716 1.731 1.807 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.734 1.751 1.778 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.720 1.736 1.792 -0.090 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.773 1.877 -0.051 1.747 1.722 1.743 -0.100 -0.098 -0.101
0.007 0.006 0.006 0.008 0.007
22 6.819 1.873 -0.051 1.729 1.732 1.813 -0.095 -0.100 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.802 1.871 -0.048 1.738 1.742 1.771 -0.098 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.740 1.759 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.763 1.705 1.766 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.791 1.862 -0.041 1.762 1.730 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.827 1.862 -0.047 1.782 1.729 1.784 -0.111 -0.096 -0.110
0.009 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.762 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.795 1.866 -0.044 1.761 1.721 1.767 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.810 1.861 -0.043 1.750 1.750 1.768 -0.098 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.752 1.753 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.776 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.859 -0.043 1.756 1.754 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.751 1.757 1.775 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.042 1.754 1.747 1.762 -0.100 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.839 1.858 -0.046 1.774 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.742 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.699 1.465 0.009 0.218 0.395 0.267 0.039 0.006 0.022
0.050 0.055 0.062 0.046 0.065
mulliken: Qtot = 867.000
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0212
* Maximum dynamic memory allocated = 967 MB
siesta: ==============================
Begin CG move = 103
==============================
outcoor: Atomic coordinates (fractional):
1.00394338 0.65788152 0.37922428 1 1 Zn
0.50662852 0.66107148 0.37719976 1 2 Zn
1.01252163 0.33003242 0.38142272 1 3 Zn
0.48850685 0.32886286 0.37690991 1 4 Zn
1.00506718 0.99531820 0.37679047 1 5 Zn
0.50467835 0.99483555 0.38022785 1 6 Zn
0.69232571 0.63440463 0.39134517 2 7 O
0.18498431 0.66043965 0.38772492 2 8 O
0.67972643 0.34868710 0.38917694 2 9 O
0.19775565 0.32901581 0.38492787 2 10 O
0.68645282 0.99529105 0.39071235 2 11 O
0.18533460 0.99531923 0.38778421 2 12 O
0.23574280 0.15673786 0.35261751 1 13 Zn
0.43456693 0.15672257 0.35096719 2 14 O
0.73609317 0.82815135 0.35901595 1 15 Zn
0.92756144 0.82592508 0.35314933 2 16 O
0.23572639 0.82786690 0.35572260 1 17 Zn
0.43329159 0.82739064 0.35377037 2 18 O
0.73618368 0.49438111 0.34138348 1 19 Zn
0.92736047 0.49107742 0.35051583 2 20 O
0.23507812 0.50069317 0.35243647 1 21 Zn
0.43346073 0.49967791 0.34907241 2 22 O
0.73659854 0.16288224 0.35804750 1 23 Zn
0.93070961 0.16694804 0.35343965 2 24 O
0.49370859 0.16057173 0.28445718 1 25 Zn
0.98578907 0.82836937 0.28662560 1 26 Zn
0.48502746 0.82777996 0.28654351 1 27 Zn
0.98735045 0.49437589 0.28410604 1 28 Zn
0.48089577 0.49499904 0.28284374 1 29 Zn
0.98519295 0.16234681 0.28641131 1 30 Zn
0.17919270 0.16060034 0.28719373 2 31 O
0.68022987 0.82637837 0.29264846 2 32 O
0.18156325 0.82905963 0.28910578 2 33 O
0.67503569 0.49725085 0.28101487 2 34 O
0.18165805 0.49533929 0.28666595 2 35 O
0.68620073 0.16572893 0.29099736 2 36 O
0.23523570 0.99414711 0.25235324 1 37 Zn
0.43258334 0.99394541 0.25273350 2 38 O
0.73547073 0.67173564 0.25158408 1 39 Zn
0.92874186 0.66281262 0.25262442 2 40 O
0.23401962 0.66364258 0.25224410 1 41 Zn
0.42827740 0.66414746 0.25207282 2 42 O
0.73606013 0.32525223 0.25136189 1 43 Zn
0.92903367 0.32778817 0.25216202 2 44 O
0.23442001 0.32706680 0.25219947 1 45 Zn
0.42973660 0.32451198 0.25198546 2 46 O
0.73492561 0.99435658 0.25492911 1 47 Zn
0.92828839 0.99495235 0.25310802 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75927626 0.48230566 0.42761592 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 104
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.9678 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4734 -92231.4307 -92231.4391 0.0258 -3.5225
Dipole moment in unit cell = -0.0000 -0.0000 -3.3134 D
Electric field for dipole correction = 0.000000 0.000000 0.001597 Ry/Bohr/e
siesta: 2 -92232.0209 -92231.3787 -92231.3870 0.1484 -3.7617
Dipole moment in unit cell = 0.0000 0.0000 0.4080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e
siesta: 3 -92231.4651 -92231.4356 -92231.4442 0.0220 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.4399 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e
siesta: 4 -92231.4647 -92231.4357 -92231.4440 0.0219 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.3625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e
siesta: 5 -92231.4657 -92231.4480 -92231.4564 0.0143 -3.5461
Dipole moment in unit cell = 0.0000 0.0000 0.6408 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 6 -92231.4655 -92231.4499 -92231.4583 0.0063 -3.5544
Dipole moment in unit cell = 0.0000 0.0000 0.6046 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 7 -92231.4624 -92231.4538 -92231.4621 0.0035 -3.5398
Dipole moment in unit cell = 0.0000 0.0000 0.4931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 8 -92231.4618 -92231.4553 -92231.4637 0.0040 -3.5296
Dipole moment in unit cell = 0.0000 0.0000 0.5284 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 9 -92231.4612 -92231.4578 -92231.4662 0.0018 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.5307 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 10 -92231.4612 -92231.4581 -92231.4664 0.0013 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.5280 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 11 -92231.4611 -92231.4594 -92231.4677 0.0004 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.5288 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4595
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.248278 -4.303913 -0.401137
----------------------------------------
Max 1.380413
Res 0.353088 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.303475 constrained
Stress-tensor-Voigt (kbar): -20.43 -29.89 -14.19 0.08 -0.69 1.16
(Free)E + p*V (eV/cell) -92190.6701
Target enthalpy (eV/cell) -92231.4679
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.249 0.478 0.211 1.977 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.233 0.188 0.235
2 11.213 0.485 0.208 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.239 0.161 0.214
3 11.272 0.508 0.199 1.978 1.979 1.975 1.976 1.970 0.008
0.004 0.003 0.006 0.008 0.228 0.191 0.240
4 11.207 0.494 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.002 0.009 0.235 0.157 0.214
5 11.223 0.470 0.210 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.227
6 11.205 0.463 0.209 1.980 1.979 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.219
13 11.212 0.369 0.227 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.242 0.216
15 11.225 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.224 0.238 0.227
17 11.213 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.216
19 11.200 0.359 0.272 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.214 0.217 0.235
21 11.213 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.244 0.243 0.218
23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.220
25 11.212 0.393 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.218 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.214 0.401 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.388 0.218 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.184 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.222
30 11.207 0.396 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.226
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.199 0.380 0.218 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
43 11.187 0.363 0.226 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.227
45 11.197 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.238 0.448 0.183 1.984 1.976 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.175 0.346 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.725 1.841 -0.030 1.751 1.729 1.676 -0.104 -0.090 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.782 1.883 -0.047 1.708 1.849 1.652 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.007 0.006
9 6.735 1.837 -0.029 1.755 1.736 1.684 -0.102 -0.091 -0.080
0.007 0.005 0.004 0.005 0.005
10 6.776 1.885 -0.047 1.701 1.862 1.644 -0.083 -0.134 -0.081
0.008 0.005 0.006 0.006 0.005
11 6.781 1.884 -0.047 1.665 1.881 1.670 -0.080 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.707 1.853 1.650 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.809 1.875 -0.050 1.716 1.730 1.807 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.735 1.750 1.778 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.721 1.736 1.791 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.775 1.877 -0.050 1.749 1.720 1.746 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.095 -0.099 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.803 1.872 -0.048 1.737 1.740 1.774 -0.097 -0.102 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.763 1.741 1.759 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.041 1.764 1.704 1.766 -0.102 -0.098 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.761 1.732 1.753 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.825 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.096 -0.110
0.008 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.760 1.744 1.761 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.793 1.866 -0.043 1.761 1.719 1.766 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.749 1.749 1.769 -0.098 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.753 1.754 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.755 1.748 1.761 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.696 1.455 0.009 0.220 0.401 0.264 0.040 0.007 0.021
0.049 0.055 0.063 0.046 0.067
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 968 MB
siesta: ==============================
Begin CG move = 104
==============================
outcoor: Atomic coordinates (fractional):
1.00396611 0.65793863 0.37910044 1 1 Zn
0.50677647 0.66098383 0.37721806 1 2 Zn
1.01322492 0.32990708 0.38122614 1 3 Zn
0.48836090 0.32890454 0.37687403 1 4 Zn
1.00501749 0.99525044 0.37682185 1 5 Zn
0.50479359 0.99470090 0.38021289 1 6 Zn
0.69227075 0.63431231 0.39144675 2 7 O
0.18493098 0.66050217 0.38773831 2 8 O
0.67975574 0.34852544 0.38919412 2 9 O
0.19834552 0.32894839 0.38491953 2 10 O
0.68646887 0.99513324 0.39064448 2 11 O
0.18531500 0.99523174 0.38779607 2 12 O
0.23585092 0.15645321 0.35258575 1 13 Zn
0.43460699 0.15678019 0.35094459 2 14 O
0.73606154 0.82758436 0.35904133 1 15 Zn
0.92749336 0.82590594 0.35313485 2 16 O
0.23570433 0.82785425 0.35573002 1 17 Zn
0.43343875 0.82732145 0.35377734 2 18 O
0.73600829 0.49401111 0.34137402 1 19 Zn
0.92737459 0.49098122 0.35057159 2 20 O
0.23530886 0.50090185 0.35240098 1 21 Zn
0.43353065 0.49971086 0.34909167 2 22 O
0.73661705 0.16271246 0.35798043 1 23 Zn
0.93066542 0.16702057 0.35339778 2 24 O
0.49371842 0.16058261 0.28441609 1 25 Zn
0.98578713 0.82835419 0.28659332 1 26 Zn
0.48510585 0.82782838 0.28654165 1 27 Zn
0.98730382 0.49443868 0.28418375 1 28 Zn
0.48106180 0.49494291 0.28286321 1 29 Zn
0.98516582 0.16232887 0.28642398 1 30 Zn
0.17914913 0.16056424 0.28720118 2 31 O
0.68025334 0.82632921 0.29265695 2 32 O
0.18158889 0.82904308 0.28912083 2 33 O
0.67493826 0.49727393 0.28099110 2 34 O
0.18156936 0.49540347 0.28668056 2 35 O
0.68621803 0.16573104 0.29096618 2 36 O
0.23530613 0.99419927 0.25233513 1 37 Zn
0.43247752 0.99394007 0.25270598 2 38 O
0.73546443 0.67169808 0.25161082 1 39 Zn
0.92880084 0.66275209 0.25263946 2 40 O
0.23410141 0.66362288 0.25223388 1 41 Zn
0.42825875 0.66420712 0.25206965 2 42 O
0.73607553 0.32521938 0.25134435 1 43 Zn
0.92906454 0.32779461 0.25219790 2 44 O
0.23456832 0.32707591 0.25219142 1 45 Zn
0.42970229 0.32466281 0.25198179 2 46 O
0.73484934 0.99435614 0.25494392 1 47 Zn
0.92837168 0.99498477 0.25309042 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76001627 0.48179789 0.42757240 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 105
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4541 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4627 -92231.4640 -92231.4723 0.0033 -3.5330
Dipole moment in unit cell = 0.0000 0.0000 1.0616 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000512 Ry/Bohr/e
siesta: 2 -92231.4732 -92231.4597 -92231.4681 0.0166 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 0.5302 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 3 -92231.4624 -92231.4636 -92231.4719 0.0028 -3.5332
Dipole moment in unit cell = 0.0000 0.0000 0.5258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 4 -92231.4623 -92231.4636 -92231.4720 0.0027 -3.5330
Dipole moment in unit cell = 0.0000 0.0000 0.5189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 5 -92231.4624 -92231.4629 -92231.4712 0.0018 -3.5280
Dipole moment in unit cell = 0.0000 0.0000 0.5242 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 6 -92231.4623 -92231.4624 -92231.4707 0.0005 -3.5304
Dipole moment in unit cell = 0.0000 0.0000 0.5209 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 7 -92231.4623 -92231.4623 -92231.4707 0.0005 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.5187 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 8 -92231.4625 -92231.4624 -92231.4708 0.0002 -3.5309
Dipole moment in unit cell = 0.0000 0.0000 0.5185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4624
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.128520 -4.180192 -0.445201
----------------------------------------
Max 1.380452
Res 0.352429 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.282007 constrained
Stress-tensor-Voigt (kbar): -20.51 -29.87 -14.19 0.05 -0.70 1.16
(Free)E + p*V (eV/cell) -92190.6386
Target enthalpy (eV/cell) -92231.4708
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.248 0.477 0.212 1.977 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.233 0.188 0.235
2 11.213 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.239 0.161 0.214
3 11.272 0.507 0.200 1.978 1.980 1.975 1.976 1.969 0.008
0.004 0.003 0.006 0.008 0.228 0.191 0.240
4 11.206 0.494 0.195 1.978 1.977 1.976 1.983 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.214
5 11.223 0.471 0.210 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.227
6 11.205 0.463 0.209 1.980 1.979 1.974 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.219
13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.242 0.216
15 11.225 0.410 0.209 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.004 0.006 0.225 0.238 0.227
17 11.214 0.376 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.216
19 11.202 0.361 0.272 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.214 0.217 0.235
21 11.214 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.244 0.243 0.219
23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.220
25 11.212 0.394 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.218 0.406 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.229
27 11.214 0.401 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.387 0.218 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.184 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.222
30 11.206 0.396 0.209 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.226
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.199 0.380 0.218 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
43 11.188 0.363 0.226 1.982 1.976 1.974 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.227
45 11.197 0.389 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.238 0.449 0.183 1.984 1.976 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.175 0.340 0.237 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.175 0.346 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.724 1.841 -0.029 1.750 1.729 1.676 -0.103 -0.090 -0.076
0.007 0.005 0.004 0.005 0.005
8 6.782 1.883 -0.047 1.708 1.849 1.652 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.007 0.006
9 6.735 1.837 -0.029 1.756 1.735 1.684 -0.102 -0.091 -0.080
0.007 0.005 0.004 0.005 0.005
10 6.775 1.885 -0.047 1.701 1.862 1.642 -0.083 -0.134 -0.081
0.008 0.005 0.006 0.006 0.005
11 6.781 1.884 -0.047 1.665 1.881 1.670 -0.080 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.707 1.853 1.650 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.809 1.875 -0.050 1.716 1.731 1.807 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.735 1.750 1.778 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.721 1.736 1.791 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.775 1.877 -0.050 1.748 1.721 1.745 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.873 -0.051 1.727 1.729 1.812 -0.095 -0.100 -0.116
0.008 0.007 0.006 0.009 0.006
24 6.803 1.872 -0.048 1.737 1.741 1.774 -0.097 -0.102 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.763 1.741 1.759 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.041 1.764 1.704 1.766 -0.102 -0.098 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.761 1.732 1.753 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.826 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.096 -0.110
0.008 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.761 1.743 1.761 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.794 1.866 -0.043 1.761 1.719 1.766 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.749 1.749 1.769 -0.098 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.812 1.860 -0.043 1.753 1.753 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.752 1.753 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.757 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.755 1.748 1.761 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.773 1.754 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.697 1.457 0.009 0.220 0.400 0.264 0.040 0.007 0.021
0.049 0.055 0.063 0.046 0.066
mulliken: Qtot = 867.000
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0175
* Maximum dynamic memory allocated = 970 MB
siesta: ==============================
Begin CG move = 105
==============================
outcoor: Atomic coordinates (fractional):
1.00390468 0.65792150 0.38006677 1 1 Zn
0.50599824 0.66062422 0.37718827 1 2 Zn
1.01293475 0.33065909 0.38135765 1 3 Zn
0.48874511 0.32890953 0.37700447 1 4 Zn
1.00557202 0.99530601 0.37678398 1 5 Zn
0.50485070 0.99505468 0.38020725 1 6 Zn
0.69229486 0.63491692 0.39128060 2 7 O
0.18517143 0.66062902 0.38784219 2 8 O
0.67875039 0.34867254 0.38935114 2 9 O
0.19441211 0.32913853 0.38497461 2 10 O
0.68593523 0.99634385 0.39127258 2 11 O
0.18560023 0.99560228 0.38773734 2 12 O
0.23548535 0.15868669 0.35267418 1 13 Zn
0.43391513 0.15794684 0.35100903 2 14 O
0.73608292 0.82927282 0.35888291 1 15 Zn
0.92776596 0.82564432 0.35316298 2 16 O
0.23532487 0.82815993 0.35575374 1 17 Zn
0.43279641 0.82794486 0.35358348 2 18 O
0.73629534 0.49519939 0.34110714 1 19 Zn
0.92756363 0.49165785 0.35031882 2 20 O
0.23483131 0.49909635 0.35250949 1 21 Zn
0.43286927 0.49850621 0.34920236 2 22 O
0.73617514 0.16283800 0.35841264 1 23 Zn
0.93028175 0.16677970 0.35358157 2 24 O
0.49350145 0.16081533 0.28469313 1 25 Zn
0.98597005 0.82827969 0.28664393 1 26 Zn
0.48493688 0.82811218 0.28662276 1 27 Zn
0.98735336 0.49467147 0.28365034 1 28 Zn
0.48034434 0.49480887 0.28279563 1 29 Zn
0.98487599 0.16204401 0.28647877 1 30 Zn
0.17932203 0.16089844 0.28712398 2 31 O
0.68025203 0.82725811 0.29241652 2 32 O
0.18116000 0.82890281 0.28896010 2 33 O
0.67502746 0.49734327 0.28143317 2 34 O
0.18171891 0.49526807 0.28663735 2 35 O
0.68611395 0.16503271 0.29115988 2 36 O
0.23553855 0.99424346 0.25241771 1 37 Zn
0.43253772 0.99420777 0.25274803 2 38 O
0.73536869 0.67239613 0.25157694 1 39 Zn
0.92902922 0.66340187 0.25246917 2 40 O
0.23437673 0.66356665 0.25224790 1 41 Zn
0.42860578 0.66486482 0.25191717 2 42 O
0.73590615 0.32515242 0.25151693 1 43 Zn
0.92951929 0.32740667 0.25205173 2 44 O
0.23472382 0.32716755 0.25216565 1 45 Zn
0.42971441 0.32430845 0.25198352 2 46 O
0.73469628 0.99447725 0.25487988 1 47 Zn
0.92827194 0.99457498 0.25308220 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75726948 0.48399409 0.42760082 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 106
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7037 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4891 -92231.4681 -92231.4764 0.0261 -3.5324
Dipole moment in unit cell = -0.0000 -0.0000 -1.2933 D
Electric field for dipole correction = 0.000000 0.000000 0.000623 Ry/Bohr/e
siesta: 2 -92231.6371 -92231.4580 -92231.4663 0.0623 -3.5710
Dipole moment in unit cell = 0.0000 0.0000 0.4224 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 3 -92231.4848 -92231.4707 -92231.4794 0.0211 -3.5253
Dipole moment in unit cell = 0.0000 0.0000 0.4109 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: 4 -92231.4844 -92231.4712 -92231.4795 0.0202 -3.5254
Dipole moment in unit cell = 0.0000 0.0000 0.5660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 5 -92231.4831 -92231.4757 -92231.4841 0.0063 -3.5342
Dipole moment in unit cell = 0.0000 0.0000 0.4583 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 6 -92231.4827 -92231.4765 -92231.4849 0.0053 -3.5293
Dipole moment in unit cell = 0.0000 0.0000 0.5220 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 7 -92231.4818 -92231.4784 -92231.4868 0.0037 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.5722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e
siesta: 8 -92231.4817 -92231.4787 -92231.4870 0.0033 -3.5287
Dipole moment in unit cell = 0.0000 0.0000 0.5309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 9 -92231.4815 -92231.4799 -92231.4882 0.0009 -3.5301
Dipole moment in unit cell = 0.0000 0.0000 0.5360 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 10 -92231.4815 -92231.4801 -92231.4884 0.0008 -3.5300
Dipole moment in unit cell = 0.0000 0.0000 0.5286 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 11 -92231.4814 -92231.4805 -92231.4889 0.0005 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.5276 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4808
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.314145 -4.629556 -0.522898
----------------------------------------
Max 1.381786
Res 0.352369 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.280204 constrained
Stress-tensor-Voigt (kbar): -20.96 -29.59 -14.14 0.08 -0.65 1.06
(Free)E + p*V (eV/cell) -92190.5725
Target enthalpy (eV/cell) -92231.4891
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.484 0.208 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.233 0.188 0.235
2 11.218 0.493 0.205 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.214
3 11.264 0.495 0.204 1.978 1.980 1.974 1.976 1.968 0.008
0.004 0.003 0.006 0.008 0.229 0.192 0.239
4 11.203 0.486 0.199 1.978 1.977 1.976 1.983 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.158 0.214
5 11.225 0.472 0.210 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.177 0.227
6 11.207 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.219
13 11.210 0.368 0.227 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.216
15 11.228 0.416 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.227
17 11.213 0.376 0.223 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.215
19 11.199 0.360 0.272 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.213 0.216 0.236
21 11.212 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.218
23 11.216 0.415 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.221
25 11.212 0.393 0.216 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.400 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.389 0.217 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.187 0.362 0.229 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.221
30 11.208 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.226 0.226
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.200 0.383 0.217 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.191 0.370 0.223 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.227
45 11.197 0.386 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.235 0.444 0.185 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.346 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.726 1.841 -0.030 1.753 1.730 1.675 -0.104 -0.090 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.883 -0.046 1.708 1.850 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.733 1.836 -0.029 1.754 1.737 1.681 -0.102 -0.091 -0.079
0.007 0.005 0.004 0.005 0.005
10 6.786 1.882 -0.047 1.706 1.862 1.651 -0.085 -0.135 -0.080
0.008 0.006 0.006 0.006 0.006
11 6.780 1.886 -0.048 1.667 1.876 1.668 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.706 1.854 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.007 0.006
14 6.809 1.875 -0.050 1.718 1.731 1.806 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.808 1.871 -0.049 1.737 1.748 1.776 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.772 1.876 -0.049 1.749 1.718 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.007 0.006
22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.094 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.801 1.872 -0.048 1.736 1.740 1.773 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.763 1.741 1.759 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.764 1.704 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.761 1.733 1.753 -0.101 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.826 1.861 -0.046 1.780 1.727 1.784 -0.111 -0.095 -0.111
0.008 0.007 0.007 0.008 0.006
35 6.806 1.863 -0.044 1.761 1.743 1.762 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.792 1.866 -0.043 1.761 1.718 1.765 -0.103 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.750 1.748 1.769 -0.098 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.755 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.750 1.756 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.755 1.747 1.762 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.694 1.449 0.009 0.221 0.405 0.263 0.040 0.006 0.020
0.049 0.055 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 970 MB
siesta: ==============================
Begin CG move = 106
==============================
outcoor: Atomic coordinates (fractional):
1.00391874 0.65792542 0.37984562 1 1 Zn
0.50617635 0.66070652 0.37719509 1 2 Zn
1.01300116 0.33048699 0.38132755 1 3 Zn
0.48865718 0.32890839 0.37697462 1 4 Zn
1.00544511 0.99529329 0.37679265 1 5 Zn
0.50483763 0.99497372 0.38020854 1 6 Zn
0.69228934 0.63477855 0.39131863 2 7 O
0.18511640 0.66059999 0.38781841 2 8 O
0.67898048 0.34863887 0.38931520 2 9 O
0.19531231 0.32909501 0.38496201 2 10 O
0.68605736 0.99606679 0.39112883 2 11 O
0.18553495 0.99551748 0.38775078 2 12 O
0.23556902 0.15817553 0.35265395 1 13 Zn
0.43407347 0.15767984 0.35099428 2 14 O
0.73607803 0.82888640 0.35891917 1 15 Zn
0.92770357 0.82570419 0.35315654 2 16 O
0.23541171 0.82808997 0.35574831 1 17 Zn
0.43294342 0.82780219 0.35362785 2 18 O
0.73622964 0.49492744 0.34116822 1 19 Zn
0.92752037 0.49150300 0.35037667 2 20 O
0.23494060 0.49950956 0.35248465 1 21 Zn
0.43302063 0.49878191 0.34917703 2 22 O
0.73627628 0.16280927 0.35831372 1 23 Zn
0.93036956 0.16683483 0.35353951 2 24 O
0.49355111 0.16076207 0.28462973 1 25 Zn
0.98592819 0.82829674 0.28663235 1 26 Zn
0.48497555 0.82804723 0.28660419 1 27 Zn
0.98734202 0.49461819 0.28377242 1 28 Zn
0.48050854 0.49483955 0.28281110 1 29 Zn
0.98494232 0.16210920 0.28646623 1 30 Zn
0.17928246 0.16082195 0.28714165 2 31 O
0.68025233 0.82704552 0.29247154 2 32 O
0.18125816 0.82893491 0.28899689 2 33 O
0.67500705 0.49732740 0.28133199 2 34 O
0.18168469 0.49529906 0.28664724 2 35 O
0.68613777 0.16519253 0.29111555 2 36 O
0.23548535 0.99423335 0.25239881 1 37 Zn
0.43252394 0.99414650 0.25273840 2 38 O
0.73539060 0.67223637 0.25158469 1 39 Zn
0.92897696 0.66325316 0.25250814 2 40 O
0.23431372 0.66357952 0.25224469 1 41 Zn
0.42852636 0.66471430 0.25195207 2 42 O
0.73594491 0.32516775 0.25147743 1 43 Zn
0.92941521 0.32749546 0.25208518 2 44 O
0.23468824 0.32714658 0.25217155 1 45 Zn
0.42971163 0.32438955 0.25198312 2 46 O
0.73473131 0.99444953 0.25489454 1 47 Zn
0.92829477 0.99466876 0.25308408 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75789811 0.48349147 0.42759432 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 107
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4832 -92231.4832 -92231.4915 0.0167 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.8561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 2 -92231.4875 -92231.4814 -92231.4898 0.0096 -3.5397
Dipole moment in unit cell = 0.0000 0.0000 0.5864 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 3 -92231.4830 -92231.4830 -92231.4913 0.0123 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 0.5132 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 4 -92231.4828 -92231.4829 -92231.4912 0.0075 -3.5286
Dipole moment in unit cell = 0.0000 0.0000 0.5130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 5 -92231.4830 -92231.4827 -92231.4910 0.0025 -3.5281
Dipole moment in unit cell = 0.0000 0.0000 0.5260 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 6 -92231.4828 -92231.4826 -92231.4909 0.0009 -3.5299
Dipole moment in unit cell = 0.0000 0.0000 0.5295 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 7 -92231.4828 -92231.4826 -92231.4909 0.0008 -3.5300
Dipole moment in unit cell = 0.0000 0.0000 0.5269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 8 -92231.4829 -92231.4827 -92231.4911 0.0002 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.5281 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4827
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.264339 -4.548859 -0.475986
----------------------------------------
Max 1.381425
Res 0.351285 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.264776 constrained
Stress-tensor-Voigt (kbar): -20.86 -29.64 -14.15 0.08 -0.67 1.08
(Free)E + p*V (eV/cell) -92190.6064
Target enthalpy (eV/cell) -92231.4910
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.252 0.483 0.209 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.233 0.188 0.235
2 11.217 0.491 0.205 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.214
3 11.266 0.498 0.203 1.978 1.980 1.974 1.976 1.968 0.008
0.004 0.003 0.006 0.008 0.229 0.191 0.239
4 11.204 0.488 0.198 1.978 1.977 1.976 1.983 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.158 0.214
5 11.225 0.471 0.210 1.979 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.227
6 11.207 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.219
13 11.211 0.369 0.227 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.216
15 11.227 0.415 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.227
17 11.213 0.376 0.223 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.216
19 11.200 0.360 0.272 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.213 0.217 0.235
21 11.212 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.218
23 11.215 0.415 0.200 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.234 0.220
25 11.212 0.393 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.227
26 11.216 0.403 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.400 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.389 0.218 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.186 0.360 0.230 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.221
30 11.208 0.398 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.226 0.226
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.199 0.382 0.217 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
41 11.203 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.191 0.368 0.223 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.227
45 11.197 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.236 0.445 0.184 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.228
49 11.178 0.343 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.175 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.346 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.725 1.841 -0.030 1.752 1.730 1.675 -0.104 -0.090 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.781 1.883 -0.046 1.708 1.850 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.734 1.836 -0.029 1.755 1.736 1.682 -0.102 -0.091 -0.079
0.007 0.005 0.004 0.005 0.005
10 6.784 1.883 -0.047 1.705 1.862 1.649 -0.085 -0.135 -0.080
0.008 0.005 0.006 0.006 0.006
11 6.780 1.885 -0.048 1.666 1.877 1.668 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.782 1.887 -0.048 1.707 1.854 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.007 0.006
14 6.809 1.875 -0.050 1.718 1.731 1.806 -0.091 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.808 1.871 -0.049 1.736 1.748 1.776 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.720 1.735 1.791 -0.091 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.773 1.876 -0.049 1.749 1.719 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.007 0.006
22 6.815 1.873 -0.051 1.727 1.729 1.812 -0.094 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.801 1.872 -0.048 1.736 1.740 1.773 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.763 1.741 1.759 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.764 1.704 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.761 1.733 1.753 -0.101 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.826 1.861 -0.046 1.780 1.728 1.784 -0.111 -0.095 -0.110
0.008 0.007 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.761 1.743 1.761 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.793 1.866 -0.043 1.761 1.718 1.765 -0.103 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.750 1.748 1.769 -0.098 -0.103 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.813 1.860 -0.043 1.753 1.754 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.751 1.753 1.778 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.756 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.755 1.748 1.762 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.838 1.858 -0.046 1.773 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.451 0.009 0.220 0.404 0.263 0.040 0.006 0.020
0.049 0.055 0.064 0.046 0.067
mulliken: Qtot = 867.000
cgvc: Finished line minimization 39. Mean atomic displacement = 0.0135
* Maximum dynamic memory allocated = 971 MB
siesta: ==============================
Begin CG move = 107
==============================
outcoor: Atomic coordinates (fractional):
1.00363001 0.65782633 0.38048231 1 1 Zn
0.50577496 0.66043922 0.37711540 1 2 Zn
1.01173644 0.33087122 0.38063329 1 3 Zn
0.48926010 0.32905523 0.37705209 1 4 Zn
1.00532373 0.99502983 0.37685320 1 5 Zn
0.50466911 0.99504076 0.38006975 1 6 Zn
0.69143341 0.63596967 0.39137376 2 7 O
0.18555217 0.66037104 0.38789425 2 8 O
0.67810556 0.34887491 0.38962713 2 9 O
0.19469586 0.32914293 0.38530211 2 10 O
0.68549513 0.99630696 0.39167819 2 11 O
0.18618305 0.99637153 0.38764275 2 12 O
0.23544876 0.16001273 0.35256040 1 13 Zn
0.43329755 0.15888622 0.35108526 2 14 O
0.73610446 0.82845616 0.35893438 1 15 Zn
0.92770621 0.82525300 0.35324333 2 16 O
0.23487584 0.82804699 0.35571207 1 17 Zn
0.43312190 0.82791048 0.35349636 2 18 O
0.73662385 0.49430831 0.34142022 1 19 Zn
0.92803595 0.49233585 0.35019609 2 20 O
0.23534364 0.49822373 0.35241759 1 21 Zn
0.43218601 0.49789354 0.34932036 2 22 O
0.73629172 0.16265249 0.35881107 1 23 Zn
0.92954883 0.16697331 0.35366121 2 24 O
0.49350391 0.16080824 0.28495755 1 25 Zn
0.98592027 0.82816348 0.28660943 1 26 Zn
0.48514759 0.82866028 0.28660848 1 27 Zn
0.98720773 0.49505036 0.28340301 1 28 Zn
0.47976221 0.49482766 0.28286375 1 29 Zn
0.98475091 0.16171453 0.28659389 1 30 Zn
0.17917591 0.16106795 0.28716114 2 31 O
0.68027218 0.82787107 0.29231400 2 32 O
0.18106455 0.82871585 0.28889377 2 33 O
0.67403614 0.49776666 0.28126468 2 34 O
0.18165819 0.49540637 0.28668016 2 35 O
0.68608236 0.16452635 0.29131145 2 36 O
0.23583546 0.99446947 0.25239346 1 37 Zn
0.43227426 0.99459183 0.25270214 2 38 O
0.73530617 0.67231340 0.25170080 1 39 Zn
0.92914680 0.66371684 0.25231641 2 40 O
0.23469630 0.66350977 0.25220625 1 41 Zn
0.42898195 0.66544127 0.25187647 2 42 O
0.73587703 0.32485005 0.25155541 1 43 Zn
0.92971228 0.32698361 0.25207958 2 44 O
0.23521674 0.32720703 0.25204816 1 45 Zn
0.42971633 0.32461517 0.25195171 2 46 O
0.73452074 0.99480879 0.25482601 1 47 Zn
0.92846852 0.99451487 0.25300984 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75674798 0.48446791 0.42749007 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 108
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5183 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5072 -92231.4553 -92231.4636 0.0306 -3.5456
Dipole moment in unit cell = -0.0000 -0.0000 -0.0225 D
Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e
siesta: 2 -92231.5459 -92231.4892 -92231.4976 0.0208 -3.4948
Dipole moment in unit cell = 0.0000 0.0000 0.3614 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e
siesta: 3 -92231.5028 -92231.4707 -92231.4792 0.0203 -3.5255
Dipole moment in unit cell = 0.0000 0.0000 0.3982 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e
siesta: 4 -92231.5039 -92231.4790 -92231.4874 0.0139 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.6206 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 5 -92231.5031 -92231.4858 -92231.4942 0.0090 -3.5278
Dipole moment in unit cell = 0.0000 0.0000 0.5186 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 6 -92231.5015 -92231.4913 -92231.4996 0.0049 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 0.5269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 7 -92231.5015 -92231.4958 -92231.5041 0.0029 -3.5352
Dipole moment in unit cell = 0.0000 0.0000 0.5203 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 8 -92231.5010 -92231.4988 -92231.5072 0.0007 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 0.5052 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e
siesta: 9 -92231.5010 -92231.4990 -92231.5073 0.0008 -3.5330
Dipole moment in unit cell = 0.0000 0.0000 0.5086 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e
siesta: 10 -92231.5010 -92231.4999 -92231.5082 0.0003 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 0.5123 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4999
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.199143 -4.623359 -0.423325
----------------------------------------
Max 1.381882
Res 0.350588 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.145385 constrained
Stress-tensor-Voigt (kbar): -20.85 -29.50 -14.06 -0.05 -0.62 1.05
(Free)E + p*V (eV/cell) -92190.7697
Target enthalpy (eV/cell) -92231.5083
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.486 0.207 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.232 0.188 0.235
2 11.215 0.490 0.206 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.160 0.214
3 11.262 0.493 0.205 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.230 0.190 0.239
4 11.199 0.479 0.202 1.978 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.002 0.008 0.235 0.158 0.213
5 11.228 0.476 0.208 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.210 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.243 0.217
15 11.229 0.419 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.216 0.380 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.215
19 11.206 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.003
0.007 0.005 0.007 0.005 0.212 0.218 0.236
21 11.212 0.365 0.229 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.218
23 11.217 0.416 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.235 0.221
25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.227
26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.390 0.217 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.187 0.361 0.229 1.981 1.973 1.976 1.982 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.222
30 11.208 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.200 0.384 0.216 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
41 11.204 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.195 0.376 0.220 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.223
47 11.234 0.443 0.185 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.726 1.841 -0.029 1.751 1.732 1.675 -0.104 -0.090 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.778 1.883 -0.046 1.707 1.850 1.650 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.736 1.837 -0.029 1.756 1.737 1.682 -0.103 -0.091 -0.079
0.007 0.005 0.004 0.005 0.005
10 6.783 1.884 -0.047 1.706 1.859 1.649 -0.084 -0.135 -0.081
0.008 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.875 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.779 1.887 -0.047 1.705 1.854 1.647 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.810 1.875 -0.050 1.719 1.732 1.805 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.719 1.735 1.793 -0.090 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.774 1.876 -0.050 1.749 1.721 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.817 1.873 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.803 1.871 -0.048 1.736 1.744 1.772 -0.097 -0.102 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.741 1.758 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.764 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.822 1.862 -0.046 1.778 1.727 1.782 -0.111 -0.095 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.791 1.866 -0.043 1.760 1.718 1.764 -0.102 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.044 1.753 1.755 1.768 -0.100 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.751 1.752 1.779 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.755 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.042 1.755 1.746 1.763 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.450 0.009 0.220 0.400 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 972 MB
siesta: ==============================
Begin CG move = 108
==============================
outcoor: Atomic coordinates (fractional):
1.00363754 0.65782891 0.38046569 1 1 Zn
0.50578544 0.66044619 0.37711748 1 2 Zn
1.01176945 0.33086119 0.38065141 1 3 Zn
0.48924437 0.32905140 0.37705007 1 4 Zn
1.00532689 0.99503671 0.37685162 1 5 Zn
0.50467351 0.99503901 0.38007337 1 6 Zn
0.69145575 0.63593858 0.39137232 2 7 O
0.18554080 0.66037702 0.38789227 2 8 O
0.67812840 0.34886874 0.38961899 2 9 O
0.19471195 0.32914168 0.38529323 2 10 O
0.68550981 0.99630069 0.39166386 2 11 O
0.18616613 0.99634924 0.38764557 2 12 O
0.23545189 0.15996478 0.35256284 1 13 Zn
0.43331780 0.15885473 0.35108289 2 14 O
0.73610377 0.82846739 0.35893398 1 15 Zn
0.92770614 0.82526478 0.35324107 2 16 O
0.23488982 0.82804811 0.35571302 1 17 Zn
0.43311725 0.82790765 0.35349979 2 18 O
0.73661356 0.49432447 0.34141365 1 19 Zn
0.92802249 0.49231411 0.35020081 2 20 O
0.23533312 0.49825729 0.35241934 1 21 Zn
0.43220779 0.49791672 0.34931662 2 22 O
0.73629131 0.16265658 0.35879809 1 23 Zn
0.92957025 0.16696970 0.35365803 2 24 O
0.49350514 0.16080703 0.28494899 1 25 Zn
0.98592047 0.82816696 0.28661003 1 26 Zn
0.48514310 0.82864428 0.28660837 1 27 Zn
0.98721123 0.49503908 0.28341265 1 28 Zn
0.47978169 0.49482797 0.28286237 1 29 Zn
0.98475590 0.16172483 0.28659055 1 30 Zn
0.17917869 0.16106153 0.28716063 2 31 O
0.68027166 0.82784952 0.29231811 2 32 O
0.18106960 0.82872157 0.28889647 2 33 O
0.67406148 0.49775520 0.28126644 2 34 O
0.18165888 0.49540357 0.28667931 2 35 O
0.68608381 0.16454373 0.29130634 2 36 O
0.23582632 0.99446331 0.25239360 1 37 Zn
0.43228078 0.99458020 0.25270308 2 38 O
0.73530838 0.67231139 0.25169777 1 39 Zn
0.92914237 0.66370474 0.25232142 2 40 O
0.23468632 0.66351159 0.25220726 1 41 Zn
0.42897005 0.66542230 0.25187844 2 42 O
0.73587880 0.32485835 0.25155338 1 43 Zn
0.92970453 0.32699697 0.25207973 2 44 O
0.23520295 0.32720545 0.25205138 1 45 Zn
0.42971621 0.32460928 0.25195253 2 46 O
0.73452624 0.99479941 0.25482780 1 47 Zn
0.92846399 0.99451889 0.25301178 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75677800 0.48444242 0.42749279 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 109
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5010 -92231.5010 -92231.5094 0.0214 -3.5333
Dipole moment in unit cell = 0.0000 0.0000 0.5128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 2 -92231.5012 -92231.5011 -92231.5094 0.0008 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 0.5123 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 3 -92231.5011 -92231.5010 -92231.5093 0.0008 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 0.5048 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e
siesta: 4 -92231.5010 -92231.5010 -92231.5094 0.0003 -3.5333
Dipole moment in unit cell = 0.0000 0.0000 0.5121 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5010
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.207131 -4.615893 -0.429169
----------------------------------------
Max 1.382027
Res 0.350547 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.141761 constrained
Stress-tensor-Voigt (kbar): -20.84 -29.51 -14.07 -0.05 -0.62 1.05
(Free)E + p*V (eV/cell) -92190.7667
Target enthalpy (eV/cell) -92231.5094
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.486 0.207 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.232 0.188 0.235
2 11.215 0.490 0.206 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.160 0.214
3 11.262 0.493 0.205 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.230 0.190 0.239
4 11.199 0.480 0.202 1.978 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.002 0.008 0.235 0.158 0.213
5 11.228 0.476 0.208 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.210 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.243 0.217
15 11.229 0.419 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.216 0.380 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.215
19 11.206 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.004
0.008 0.005 0.007 0.005 0.212 0.218 0.236
21 11.212 0.365 0.229 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.218
23 11.217 0.416 0.201 1.982 1.976 1.977 1.983 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.235 0.221
25 11.214 0.395 0.216 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.227
26 11.215 0.402 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.236 0.225 0.225
28 11.212 0.390 0.217 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.187 0.361 0.229 1.981 1.973 1.976 1.982 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.222
30 11.209 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.222
39 11.200 0.384 0.216 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
41 11.204 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.195 0.375 0.220 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.223
47 11.235 0.443 0.185 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
52 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.726 1.841 -0.030 1.751 1.732 1.675 -0.104 -0.090 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.778 1.883 -0.046 1.707 1.850 1.650 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.736 1.837 -0.029 1.756 1.737 1.682 -0.103 -0.092 -0.079
0.007 0.005 0.004 0.005 0.005
10 6.783 1.884 -0.047 1.706 1.859 1.649 -0.084 -0.135 -0.081
0.008 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.875 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.779 1.887 -0.047 1.705 1.854 1.647 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.810 1.875 -0.050 1.719 1.732 1.805 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.719 1.735 1.792 -0.090 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.774 1.876 -0.050 1.749 1.720 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.817 1.873 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.803 1.872 -0.048 1.736 1.743 1.772 -0.097 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.741 1.758 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.764 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.761 1.733 1.752 -0.101 -0.102 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.822 1.862 -0.046 1.778 1.727 1.782 -0.111 -0.095 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.791 1.866 -0.043 1.760 1.718 1.764 -0.102 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.861 -0.043 1.751 1.748 1.768 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.044 1.753 1.755 1.768 -0.100 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.751 1.752 1.779 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.755 1.755 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.750 1.755 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.042 1.755 1.746 1.763 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.450 0.009 0.220 0.401 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 40. Mean atomic displacement = 0.0131
* Maximum dynamic memory allocated = 973 MB
siesta: ==============================
Begin CG move = 109
==============================
outcoor: Atomic coordinates (fractional):
1.00436470 0.65776388 0.38054585 1 1 Zn
0.50501942 0.66033748 0.37695286 1 2 Zn
1.01121665 0.33110747 0.37979099 1 3 Zn
0.49004621 0.32909080 0.37715473 1 4 Zn
1.00585748 0.99502644 0.37694209 1 5 Zn
0.50424439 0.99540153 0.37994321 1 6 Zn
0.69028783 0.63715728 0.39142728 2 7 O
0.18567149 0.65961127 0.38781435 2 8 O
0.67786994 0.34929901 0.39005717 2 9 O
0.19432766 0.32943163 0.38589569 2 10 O
0.68517415 0.99534383 0.39202823 2 11 O
0.18623311 0.99738748 0.38734532 2 12 O
0.23523979 0.16092579 0.35254281 1 13 Zn
0.43301029 0.15929282 0.35123593 2 14 O
0.73575883 0.82845342 0.35912501 1 15 Zn
0.92755325 0.82481232 0.35338022 2 16 O
0.23503133 0.82803065 0.35574455 1 17 Zn
0.43339488 0.82761235 0.35338058 2 18 O
0.73649943 0.49357025 0.34132313 1 19 Zn
0.92820160 0.49354163 0.34986242 2 20 O
0.23481065 0.49733771 0.35250473 1 21 Zn
0.43184705 0.49780198 0.34938150 2 22 O
0.73605766 0.16217503 0.35925381 1 23 Zn
0.92843575 0.16660652 0.35373879 2 24 O
0.49338657 0.16091804 0.28553060 1 25 Zn
0.98590940 0.82824094 0.28661762 1 26 Zn
0.48523192 0.82902378 0.28652570 1 27 Zn
0.98724118 0.49522772 0.28328037 1 28 Zn
0.47812482 0.49539576 0.28293607 1 29 Zn
0.98486843 0.16139757 0.28660206 1 30 Zn
0.17885375 0.16136074 0.28715262 2 31 O
0.68047400 0.82833525 0.29230678 2 32 O
0.18108388 0.82868872 0.28880606 2 33 O
0.67353709 0.49786026 0.28144923 2 34 O
0.18158933 0.49541120 0.28664159 2 35 O
0.68610706 0.16433476 0.29163156 2 36 O
0.23547751 0.99456225 0.25240053 1 37 Zn
0.43215146 0.99529300 0.25267862 2 38 O
0.73521202 0.67217010 0.25172004 1 39 Zn
0.92892756 0.66397533 0.25215117 2 40 O
0.23473445 0.66346089 0.25218160 1 41 Zn
0.42942511 0.66593743 0.25194878 2 42 O
0.73585278 0.32453684 0.25157826 1 43 Zn
0.92959516 0.32666389 0.25218668 2 44 O
0.23486973 0.32722733 0.25205141 1 45 Zn
0.42997242 0.32466681 0.25196581 2 46 O
0.73487375 0.99499064 0.25477877 1 47 Zn
0.92855243 0.99458993 0.25295806 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75631907 0.48538347 0.42759735 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 110
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3750 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000181 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5189 -92231.4989 -92231.5073 0.0319 -3.5429
Dipole moment in unit cell = 0.0000 0.0000 1.3418 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e
siesta: 2 -92231.5586 -92231.5003 -92231.5087 0.0338 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.6438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 3 -92231.5151 -92231.5030 -92231.5112 0.0221 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.5877 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 4 -92231.5144 -92231.5041 -92231.5124 0.0197 -3.5344
Dipole moment in unit cell = 0.0000 0.0000 0.4669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 5 -92231.5153 -92231.5075 -92231.5158 0.0095 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.5663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 6 -92231.5140 -92231.5096 -92231.5180 0.0041 -3.5342
Dipole moment in unit cell = 0.0000 0.0000 0.5116 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 7 -92231.5139 -92231.5104 -92231.5188 0.0032 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.5010 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 8 -92231.5135 -92231.5119 -92231.5202 0.0007 -3.5340
Dipole moment in unit cell = 0.0000 0.0000 0.4901 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 9 -92231.5135 -92231.5120 -92231.5204 0.0007 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.4931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 10 -92231.5135 -92231.5127 -92231.5210 0.0003 -3.5346
Dipole moment in unit cell = 0.0000 0.0000 0.4935 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5127
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.273451 -4.792291 -0.194810
----------------------------------------
Max 1.381769
Res 0.350639 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.187672 constrained
Stress-tensor-Voigt (kbar): -20.92 -29.45 -14.04 -0.08 -0.58 1.01
(Free)E + p*V (eV/cell) -92190.7815
Target enthalpy (eV/cell) -92231.5210
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.252 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.189 0.235
2 11.211 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.264 0.492 0.207 1.977 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.239
4 11.197 0.477 0.203 1.977 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.003 0.008 0.235 0.159 0.213
5 11.228 0.477 0.208 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.210 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.227 0.417 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.218 0.384 0.220 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.268 1.985 1.977 1.963 1.974 1.976 0.004
0.008 0.005 0.007 0.005 0.211 0.219 0.236
21 11.213 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.418 0.201 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.235 0.221
25 11.214 0.396 0.215 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.228
26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.187 0.362 0.229 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.222
30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.208 0.408 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.200 0.385 0.215 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.204 0.392 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.380 0.218 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.199 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.234 0.443 0.185 1.984 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.177 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.724 1.840 -0.029 1.749 1.733 1.673 -0.103 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.706 1.851 1.651 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.736 1.837 -0.029 1.756 1.738 1.681 -0.103 -0.092 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.780 1.887 -0.048 1.706 1.854 1.647 -0.084 -0.134 -0.080
0.008 0.006 0.006 0.006 0.005
11 6.777 1.887 -0.048 1.666 1.874 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.886 -0.047 1.704 1.856 1.647 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.812 1.875 -0.051 1.720 1.733 1.805 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.805 1.872 -0.049 1.736 1.745 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.775 1.876 -0.050 1.750 1.722 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.818 1.872 -0.051 1.729 1.731 1.812 -0.095 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.803 1.871 -0.048 1.735 1.747 1.770 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.741 1.758 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.733 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.820 1.862 -0.046 1.777 1.724 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.806 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.761 1.715 1.763 -0.102 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.808 1.861 -0.043 1.751 1.746 1.767 -0.099 -0.102 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.044 1.754 1.755 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.820 1.860 -0.044 1.751 1.753 1.780 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.754 1.755 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.696 1.454 0.009 0.220 0.398 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 974 MB
siesta: ==============================
Begin CG move = 110
==============================
outcoor: Atomic coordinates (fractional):
1.00427975 0.65777148 0.38053648 1 1 Zn
0.50510891 0.66035018 0.37697210 1 2 Zn
1.01128123 0.33107870 0.37989152 1 3 Zn
0.48995253 0.32908620 0.37714250 1 4 Zn
1.00579549 0.99502764 0.37693152 1 5 Zn
0.50429453 0.99535918 0.37995842 1 6 Zn
0.69042428 0.63701490 0.39142086 2 7 O
0.18565622 0.65970073 0.38782345 2 8 O
0.67790013 0.34924874 0.39000597 2 9 O
0.19437255 0.32939776 0.38582530 2 10 O
0.68521336 0.99545562 0.39198566 2 11 O
0.18622529 0.99726618 0.38738040 2 12 O
0.23526457 0.16081351 0.35254515 1 13 Zn
0.43304621 0.15924163 0.35121805 2 14 O
0.73579913 0.82845505 0.35910269 1 15 Zn
0.92757111 0.82486518 0.35336396 2 16 O
0.23501480 0.82803269 0.35574086 1 17 Zn
0.43336244 0.82764685 0.35339451 2 18 O
0.73651277 0.49365836 0.34133371 1 19 Zn
0.92818067 0.49339822 0.34990195 2 20 O
0.23487169 0.49744514 0.35249475 1 21 Zn
0.43188920 0.49781538 0.34937392 2 22 O
0.73608496 0.16223129 0.35920057 1 23 Zn
0.92856829 0.16664895 0.35372935 2 24 O
0.49340042 0.16090507 0.28546265 1 25 Zn
0.98591069 0.82823230 0.28661673 1 26 Zn
0.48522155 0.82897944 0.28653536 1 27 Zn
0.98723768 0.49520568 0.28329583 1 28 Zn
0.47831839 0.49532942 0.28292746 1 29 Zn
0.98485528 0.16143580 0.28660071 1 30 Zn
0.17889171 0.16132579 0.28715355 2 31 O
0.68045036 0.82827851 0.29230811 2 32 O
0.18108221 0.82869256 0.28881663 2 33 O
0.67359836 0.49784798 0.28142788 2 34 O
0.18159746 0.49541031 0.28664600 2 35 O
0.68610434 0.16435917 0.29159356 2 36 O
0.23551826 0.99455069 0.25239972 1 37 Zn
0.43216657 0.99520972 0.25268148 2 38 O
0.73522328 0.67218660 0.25171744 1 39 Zn
0.92895266 0.66394372 0.25217106 2 40 O
0.23472883 0.66346682 0.25218460 1 41 Zn
0.42937195 0.66587725 0.25194056 2 42 O
0.73585582 0.32457440 0.25157535 1 43 Zn
0.92960794 0.32670281 0.25217418 2 44 O
0.23490866 0.32722477 0.25205141 1 45 Zn
0.42994248 0.32466008 0.25196426 2 46 O
0.73483315 0.99496830 0.25478450 1 47 Zn
0.92854210 0.99458163 0.25296433 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75637268 0.48527353 0.42758514 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 111
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5117 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5138 -92231.5142 -92231.5226 0.0015 -3.5334
Dipole moment in unit cell = 0.0000 0.0000 0.3692 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: 2 -92231.5148 -92231.5137 -92231.5220 0.0052 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.4850 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 3 -92231.5137 -92231.5141 -92231.5224 0.0011 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 0.4920 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 4 -92231.5137 -92231.5140 -92231.5223 0.0007 -3.5347
Dipole moment in unit cell = 0.0000 0.0000 0.4975 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 5 -92231.5137 -92231.5139 -92231.5222 0.0006 -3.5350
Dipole moment in unit cell = 0.0000 0.0000 0.4945 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 6 -92231.5138 -92231.5138 -92231.5222 0.0003 -3.5342
Dipole moment in unit cell = 0.0000 0.0000 0.4952 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5138
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.253063 -4.770266 -0.205402
----------------------------------------
Max 1.381917
Res 0.350383 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.187424 constrained
Stress-tensor-Voigt (kbar): -20.92 -29.44 -14.03 -0.08 -0.58 1.00
(Free)E + p*V (eV/cell) -92190.7982
Target enthalpy (eV/cell) -92231.5222
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.252 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.189 0.235
2 11.211 0.484 0.208 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.264 0.492 0.207 1.977 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.239
4 11.198 0.478 0.203 1.977 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.003 0.008 0.235 0.159 0.213
5 11.228 0.477 0.208 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.210 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.227 0.417 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.217 0.384 0.220 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.268 1.985 1.977 1.963 1.974 1.976 0.004
0.008 0.005 0.007 0.005 0.212 0.219 0.236
21 11.213 0.364 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.235 0.221
25 11.214 0.396 0.215 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.212 0.397 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.187 0.362 0.229 1.981 1.973 1.976 1.982 1.975 0.004
0.006 0.006 0.004 0.006 0.238 0.224 0.222
30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.208 0.408 0.201 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.200 0.385 0.215 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.204 0.392 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.197 0.380 0.218 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.199 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.234 0.443 0.185 1.984 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.177 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.171 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.724 1.840 -0.029 1.749 1.732 1.674 -0.103 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.706 1.851 1.651 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.736 1.837 -0.029 1.756 1.738 1.681 -0.103 -0.092 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.780 1.886 -0.048 1.706 1.855 1.647 -0.084 -0.134 -0.080
0.008 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.874 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.886 -0.047 1.705 1.856 1.647 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.812 1.875 -0.051 1.720 1.733 1.805 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.006
16 6.805 1.872 -0.049 1.736 1.746 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.775 1.876 -0.050 1.750 1.722 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.818 1.872 -0.051 1.729 1.731 1.811 -0.095 -0.100 -0.115
0.008 0.007 0.006 0.009 0.006
24 6.803 1.871 -0.048 1.736 1.746 1.770 -0.097 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.805 1.862 -0.044 1.764 1.741 1.758 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.733 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.820 1.862 -0.046 1.777 1.724 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.863 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.761 1.715 1.763 -0.102 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.808 1.861 -0.043 1.751 1.746 1.768 -0.099 -0.102 -0.108
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.044 1.754 1.755 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.820 1.860 -0.044 1.751 1.753 1.780 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.754 1.755 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.696 1.453 0.009 0.220 0.398 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 41. Mean atomic displacement = 0.0116
* Maximum dynamic memory allocated = 975 MB
siesta: ==============================
Begin CG move = 111
==============================
outcoor: Atomic coordinates (fractional):
1.00435450 0.65790437 0.38018099 1 1 Zn
0.50508637 0.66024668 0.37697787 1 2 Zn
1.01149242 0.33126850 0.37974415 1 3 Zn
0.49108566 0.32949162 0.37718176 1 4 Zn
1.00535933 0.99488520 0.37685215 1 5 Zn
0.50433661 0.99523671 0.38000811 1 6 Zn
0.68940051 0.63743023 0.39140212 2 7 O
0.18621094 0.65944642 0.38767826 2 8 O
0.67843830 0.34960359 0.39039229 2 9 O
0.19372745 0.32936920 0.38646141 2 10 O
0.68467401 0.99453975 0.39218182 2 11 O
0.18640327 0.99751516 0.38709116 2 12 O
0.23528491 0.16104197 0.35259627 1 13 Zn
0.43292036 0.15918151 0.35145785 2 14 O
0.73561168 0.82841275 0.35914794 1 15 Zn
0.92754362 0.82497303 0.35350928 2 16 O
0.23544608 0.82797734 0.35577611 1 17 Zn
0.43321684 0.82788723 0.35327096 2 18 O
0.73620395 0.49377776 0.34139959 1 19 Zn
0.92793076 0.49418084 0.34952875 2 20 O
0.23462989 0.49674101 0.35253678 1 21 Zn
0.43166644 0.49766481 0.34936653 2 22 O
0.73544355 0.16161557 0.35927767 1 23 Zn
0.92769712 0.16577905 0.35373066 2 24 O
0.49335507 0.16103602 0.28613584 1 25 Zn
0.98573835 0.82826424 0.28668511 1 26 Zn
0.48536821 0.82933476 0.28645405 1 27 Zn
0.98719581 0.49519242 0.28333959 1 28 Zn
0.47588520 0.49535427 0.28293576 1 29 Zn
0.98472620 0.16138766 0.28657931 1 30 Zn
0.17859371 0.16153615 0.28719572 2 31 O
0.68074880 0.82825068 0.29238519 2 32 O
0.18120202 0.82878088 0.28882358 2 33 O
0.67313949 0.49745339 0.28156882 2 34 O
0.18163475 0.49533908 0.28661802 2 35 O
0.68614751 0.16457556 0.29195706 2 36 O
0.23537984 0.99449054 0.25238405 1 37 Zn
0.43208187 0.99589509 0.25275284 2 38 O
0.73521862 0.67209727 0.25171812 1 39 Zn
0.92864642 0.66399163 0.25214300 2 40 O
0.23465415 0.66354977 0.25216027 1 41 Zn
0.42934463 0.66626397 0.25196202 2 42 O
0.73554255 0.32439179 0.25164917 1 43 Zn
0.92930880 0.32674661 0.25227759 2 44 O
0.23483673 0.32716608 0.25205805 1 45 Zn
0.43010004 0.32441936 0.25208470 2 46 O
0.73487462 0.99492858 0.25484005 1 47 Zn
0.92869731 0.99469906 0.25294654 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75629930 0.48662837 0.42780705 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 112
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5286 -92231.4911 -92231.4995 0.0320 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 0.7691 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 2 -92231.5378 -92231.5204 -92231.5287 0.0179 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.5809 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e
siesta: 3 -92231.5265 -92231.5072 -92231.5155 0.0164 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 0.4689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 4 -92231.5264 -92231.5152 -92231.5236 0.0084 -3.5297
Dipole moment in unit cell = 0.0000 0.0000 0.4441 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 5 -92231.5264 -92231.5163 -92231.5246 0.0076 -3.5298
Dipole moment in unit cell = 0.0000 0.0000 0.4981 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 6 -92231.5257 -92231.5224 -92231.5307 0.0018 -3.5382
Dipole moment in unit cell = 0.0000 0.0000 0.4873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 7 -92231.5257 -92231.5224 -92231.5307 0.0020 -3.5378
Dipole moment in unit cell = 0.0000 0.0000 0.4769 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 8 -92231.5255 -92231.5244 -92231.5328 0.0008 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.4803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 9 -92231.5255 -92231.5245 -92231.5328 0.0008 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.4793 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 10 -92231.5255 -92231.5250 -92231.5333 0.0004 -3.5361
Dipole moment in unit cell = 0.0000 0.0000 0.4781 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5252
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.613508 -4.784941 -0.193099
----------------------------------------
Max 1.381824
Res 0.350641 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.193222 constrained
Stress-tensor-Voigt (kbar): -20.99 -29.30 -14.02 -0.07 -0.61 0.98
(Free)E + p*V (eV/cell) -92190.8582
Target enthalpy (eV/cell) -92231.5335
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.252 0.482 0.209 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.232 0.189 0.235
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.267 0.496 0.206 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.199 0.479 0.203 1.977 1.977 1.976 1.981 1.973 0.007
0.005 0.002 0.003 0.008 0.235 0.159 0.213
5 11.226 0.475 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.233 0.175 0.228
6 11.207 0.465 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.211 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.225
17 11.216 0.382 0.220 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.004
0.008 0.005 0.007 0.005 0.211 0.219 0.236
21 11.215 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.219
23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.222
25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.217 0.406 0.205 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.230
29 11.188 0.364 0.229 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.209 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.227
37 11.208 0.409 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.201 0.387 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.205 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.223
47 11.236 0.446 0.184 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
49 11.178 0.344 0.235 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.006 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.726 1.840 -0.029 1.751 1.734 1.673 -0.103 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.852 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.734 1.837 -0.029 1.756 1.738 1.679 -0.103 -0.092 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.777 1.888 -0.048 1.708 1.849 1.644 -0.084 -0.133 -0.079
0.008 0.006 0.006 0.006 0.006
11 6.777 1.888 -0.048 1.667 1.873 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.885 -0.047 1.703 1.859 1.648 -0.084 -0.137 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.813 1.875 -0.051 1.721 1.734 1.805 -0.092 -0.100 -0.115
0.009 0.007 0.006 0.008 0.007
16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.776 1.875 -0.050 1.750 1.723 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.818 1.872 -0.051 1.730 1.731 1.812 -0.095 -0.100 -0.116
0.008 0.007 0.005 0.009 0.006
24 6.802 1.871 -0.048 1.734 1.747 1.769 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.765 1.740 1.758 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.792 1.863 -0.042 1.759 1.734 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.816 1.861 -0.045 1.774 1.721 1.783 -0.109 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.763 1.713 1.764 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.860 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.457 0.009 0.219 0.396 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 975 MB
siesta: ==============================
Begin CG move = 112
==============================
outcoor: Atomic coordinates (fractional):
1.00434865 0.65789397 0.38020882 1 1 Zn
0.50508813 0.66025479 0.37697742 1 2 Zn
1.01147589 0.33125364 0.37975569 1 3 Zn
0.49099696 0.32945989 0.37717868 1 4 Zn
1.00539348 0.99489635 0.37685836 1 5 Zn
0.50433331 0.99524630 0.38000422 1 6 Zn
0.68948065 0.63739772 0.39140359 2 7 O
0.18616751 0.65946633 0.38768963 2 8 O
0.67839617 0.34957582 0.39036205 2 9 O
0.19377795 0.32937144 0.38641161 2 10 O
0.68471623 0.99461144 0.39216646 2 11 O
0.18638933 0.99749567 0.38711380 2 12 O
0.23528332 0.16102409 0.35259227 1 13 Zn
0.43293021 0.15918621 0.35143907 2 14 O
0.73562635 0.82841606 0.35914440 1 15 Zn
0.92754577 0.82496459 0.35349791 2 16 O
0.23541232 0.82798167 0.35577335 1 17 Zn
0.43322824 0.82786841 0.35328063 2 18 O
0.73622812 0.49376841 0.34139443 1 19 Zn
0.92795032 0.49411957 0.34955797 2 20 O
0.23464882 0.49679613 0.35253349 1 21 Zn
0.43168388 0.49767660 0.34936711 2 22 O
0.73549376 0.16166377 0.35927164 1 23 Zn
0.92776531 0.16584715 0.35373056 2 24 O
0.49335862 0.16102577 0.28608314 1 25 Zn
0.98575184 0.82826174 0.28667976 1 26 Zn
0.48535673 0.82930694 0.28646042 1 27 Zn
0.98719909 0.49519346 0.28333617 1 28 Zn
0.47607567 0.49535233 0.28293511 1 29 Zn
0.98473630 0.16139143 0.28658098 1 30 Zn
0.17861704 0.16151968 0.28719242 2 31 O
0.68072544 0.82825286 0.29237916 2 32 O
0.18119264 0.82877397 0.28882304 2 33 O
0.67317541 0.49748427 0.28155778 2 34 O
0.18163183 0.49534466 0.28662021 2 35 O
0.68614413 0.16455863 0.29192861 2 36 O
0.23539068 0.99449524 0.25238527 1 37 Zn
0.43208850 0.99584144 0.25274726 2 38 O
0.73521898 0.67210427 0.25171806 1 39 Zn
0.92867039 0.66398788 0.25214520 2 40 O
0.23465999 0.66354328 0.25216217 1 41 Zn
0.42934677 0.66623370 0.25196034 2 42 O
0.73556707 0.32440609 0.25164340 1 43 Zn
0.92933222 0.32674318 0.25226949 2 44 O
0.23484236 0.32717067 0.25205753 1 45 Zn
0.43008771 0.32443820 0.25207527 2 46 O
0.73487138 0.99493169 0.25483570 1 47 Zn
0.92868516 0.99468987 0.25294794 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75630504 0.48652231 0.42778968 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 113
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = 0.0000 0.0000 0.4839 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5256 -92231.5276 -92231.5359 0.0010 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.4580 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 2 -92231.5256 -92231.5255 -92231.5338 0.0014 -3.5368
Dipole moment in unit cell = 0.0000 0.0000 0.4745 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 3 -92231.5256 -92231.5268 -92231.5351 0.0006 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 0.4829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 4 -92231.5255 -92231.5262 -92231.5345 0.0003 -3.5363
Dipole moment in unit cell = 0.0000 0.0000 0.4826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5260
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.576580 -4.772793 -0.174788
----------------------------------------
Max 1.381863
Res 0.350465 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.186849 constrained
Stress-tensor-Voigt (kbar): -20.98 -29.32 -14.03 -0.08 -0.61 0.98
(Free)E + p*V (eV/cell) -92190.8448
Target enthalpy (eV/cell) -92231.5343
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.252 0.482 0.209 1.978 1.979 1.974 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.232 0.189 0.235
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.267 0.496 0.206 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.199 0.479 0.203 1.977 1.977 1.976 1.981 1.973 0.007
0.005 0.002 0.003 0.008 0.235 0.159 0.213
5 11.226 0.475 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.233 0.175 0.228
6 11.207 0.465 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.211 0.366 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.216 0.382 0.220 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.004
0.008 0.005 0.007 0.005 0.211 0.219 0.236
21 11.215 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.244 0.219
23 11.219 0.417 0.201 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.222
25 11.214 0.395 0.215 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.217 0.406 0.205 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.230
29 11.188 0.364 0.229 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.209 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.227
37 11.208 0.409 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.201 0.387 0.215 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.205 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.223
47 11.236 0.446 0.184 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
49 11.178 0.344 0.235 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.171 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.006 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.726 1.840 -0.029 1.751 1.734 1.673 -0.103 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.852 1.650 -0.084 -0.134 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.735 1.837 -0.029 1.756 1.738 1.679 -0.103 -0.092 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.777 1.888 -0.048 1.708 1.850 1.644 -0.084 -0.133 -0.079
0.008 0.006 0.006 0.006 0.006
11 6.777 1.888 -0.048 1.667 1.873 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.703 1.859 1.648 -0.084 -0.137 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.813 1.875 -0.051 1.721 1.734 1.805 -0.092 -0.100 -0.115
0.009 0.006 0.006 0.008 0.007
16 6.807 1.872 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.719 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.776 1.875 -0.050 1.750 1.723 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.818 1.872 -0.051 1.730 1.731 1.812 -0.095 -0.100 -0.116
0.008 0.007 0.005 0.009 0.006
24 6.802 1.871 -0.048 1.734 1.747 1.769 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.765 1.740 1.758 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.792 1.863 -0.042 1.759 1.734 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.775 1.721 1.783 -0.109 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.761 1.742 1.761 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.860 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.746 1.763 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.456 0.009 0.219 0.396 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 42. Mean atomic displacement = 0.0107
* Maximum dynamic memory allocated = 975 MB
siesta: ==============================
Begin CG move = 113
==============================
outcoor: Atomic coordinates (fractional):
1.00469186 0.65813973 0.37997320 1 1 Zn
0.50473320 0.66069694 0.37697729 1 2 Zn
1.01111202 0.33110648 0.38004755 1 3 Zn
0.49324241 0.32955100 0.37712079 1 4 Zn
1.00562746 0.99509267 0.37684875 1 5 Zn
0.50415758 0.99460749 0.38017540 1 6 Zn
0.68909385 0.63714468 0.39141952 2 7 O
0.18625901 0.65959802 0.38752098 2 8 O
0.67957553 0.34975127 0.39064907 2 9 O
0.19361638 0.32898339 0.38689433 2 10 O
0.68459839 0.99441145 0.39229970 2 11 O
0.18594326 0.99686929 0.38695706 2 12 O
0.23520264 0.16108938 0.35269651 1 13 Zn
0.43297372 0.15946634 0.35191749 2 14 O
0.73594297 0.82815617 0.35902384 1 15 Zn
0.92721759 0.82536020 0.35352172 2 16 O
0.23523306 0.82794233 0.35573776 1 17 Zn
0.43319466 0.82801969 0.35319874 2 18 O
0.73588294 0.49432203 0.34153072 1 19 Zn
0.92764248 0.49369575 0.34940169 2 20 O
0.23480118 0.49608691 0.35256561 1 21 Zn
0.43144068 0.49739909 0.34940255 2 22 O
0.73534936 0.16151206 0.35913699 1 23 Zn
0.92745952 0.16554132 0.35375170 2 24 O
0.49333493 0.16114032 0.28632930 1 25 Zn
0.98578226 0.82814254 0.28668216 1 26 Zn
0.48527250 0.82954970 0.28647761 1 27 Zn
0.98704632 0.49517758 0.28331452 1 28 Zn
0.47486415 0.49523071 0.28294573 1 29 Zn
0.98445450 0.16168652 0.28661135 1 30 Zn
0.17849284 0.16158162 0.28729349 2 31 O
0.68099720 0.82794082 0.29247427 2 32 O
0.18111910 0.82882360 0.28888172 2 33 O
0.67199814 0.49705916 0.28159626 2 34 O
0.18187342 0.49524588 0.28664480 2 35 O
0.68609852 0.16470628 0.29219434 2 36 O
0.23556796 0.99453048 0.25240441 1 37 Zn
0.43222352 0.99639296 0.25290126 2 38 O
0.73494744 0.67162191 0.25178847 1 39 Zn
0.92861337 0.66394019 0.25225636 2 40 O
0.23451538 0.66386359 0.25217007 1 41 Zn
0.42887426 0.66663823 0.25186517 2 42 O
0.73521402 0.32447425 0.25173281 1 43 Zn
0.92897311 0.32701260 0.25224989 2 44 O
0.23514210 0.32691085 0.25201431 1 45 Zn
0.43001361 0.32354743 0.25216388 2 46 O
0.73461300 0.99497026 0.25494918 1 47 Zn
0.92871735 0.99461133 0.25295905 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75643815 0.48811477 0.42804808 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 114
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5388 -92231.4872 -92231.4955 0.0340 -3.5424
Dipole moment in unit cell = 0.0000 0.0000 1.0496 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 2 -92231.5545 -92231.5317 -92231.5401 0.0228 -3.5410
Dipole moment in unit cell = 0.0000 0.0000 0.6344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: 3 -92231.5380 -92231.5066 -92231.5149 0.0201 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 0.4819 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 4 -92231.5372 -92231.5182 -92231.5265 0.0122 -3.5328
Dipole moment in unit cell = 0.0000 0.0000 0.4407 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000212 Ry/Bohr/e
siesta: 5 -92231.5380 -92231.5290 -92231.5373 0.0046 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 0.4829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 6 -92231.5369 -92231.5344 -92231.5428 0.0014 -3.5400
Dipole moment in unit cell = 0.0000 0.0000 0.4687 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 7 -92231.5370 -92231.5346 -92231.5429 0.0013 -3.5398
Dipole moment in unit cell = 0.0000 0.0000 0.4592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 8 -92231.5367 -92231.5357 -92231.5441 0.0005 -3.5382
Dipole moment in unit cell = 0.0000 0.0000 0.4610 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5357
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.966334 -4.744725 -0.344090
----------------------------------------
Max 1.382018
Res 0.351148 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.201319 constrained
Stress-tensor-Voigt (kbar): -21.01 -29.09 -13.81 -0.04 -0.61 0.97
(Free)E + p*V (eV/cell) -92191.1177
Target enthalpy (eV/cell) -92231.5441
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.004 0.003 0.005 0.008 0.232 0.189 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.269 0.499 0.205 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.199 0.477 0.204 1.977 1.977 1.975 1.981 1.973 0.007
0.005 0.002 0.003 0.009 0.235 0.160 0.213
5 11.224 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.227
6 11.207 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.212 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.225 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.378 0.223 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.219 0.236
21 11.216 0.368 0.229 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.415 0.202 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.222
25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.227
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.225
28 11.210 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.210 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.205 0.391 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.728 1.840 -0.030 1.754 1.733 1.674 -0.104 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.853 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.734 1.837 -0.029 1.757 1.737 1.677 -0.103 -0.092 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.774 1.889 -0.048 1.708 1.847 1.643 -0.084 -0.133 -0.078
0.007 0.006 0.006 0.006 0.005
11 6.775 1.888 -0.048 1.667 1.872 1.665 -0.080 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.885 -0.047 1.704 1.860 1.649 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.811 1.874 -0.051 1.720 1.736 1.803 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.737 1.749 1.774 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.807 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.775 1.875 -0.049 1.750 1.723 1.743 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.817 1.872 -0.051 1.730 1.731 1.810 -0.095 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.802 1.871 -0.048 1.735 1.746 1.769 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.815 1.861 -0.045 1.774 1.721 1.782 -0.109 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.804 1.864 -0.044 1.761 1.741 1.761 -0.102 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.790 1.866 -0.043 1.764 1.713 1.764 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.769 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.043 1.756 1.746 1.762 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.456 0.009 0.218 0.396 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 977 MB
siesta: ==============================
Begin CG move = 114
==============================
outcoor: Atomic coordinates (fractional):
1.00524101 0.65853295 0.37959620 1 1 Zn
0.50416530 0.66140439 0.37697710 1 2 Zn
1.01052984 0.33087102 0.38051454 1 3 Zn
0.49683512 0.32969677 0.37702815 1 4 Zn
1.00600184 0.99540679 0.37683338 1 5 Zn
0.50387641 0.99358541 0.38044930 1 6 Zn
0.68847497 0.63673981 0.39144500 2 7 O
0.18640540 0.65980873 0.38725115 2 8 O
0.68146251 0.35003199 0.39110832 2 9 O
0.19335787 0.32836252 0.38766667 2 10 O
0.68440984 0.99409146 0.39251288 2 11 O
0.18522955 0.99586709 0.38670627 2 12 O
0.23507355 0.16119385 0.35286329 1 13 Zn
0.43304334 0.15991455 0.35268296 2 14 O
0.73644955 0.82774035 0.35883095 1 15 Zn
0.92669252 0.82599319 0.35355982 2 16 O
0.23494624 0.82787938 0.35568080 1 17 Zn
0.43314095 0.82826173 0.35306770 2 18 O
0.73533066 0.49520783 0.34174877 1 19 Zn
0.92714994 0.49301764 0.34915164 2 20 O
0.23504495 0.49495217 0.35261700 1 21 Zn
0.43105156 0.49695507 0.34945927 2 22 O
0.73511833 0.16126932 0.35892154 1 23 Zn
0.92697024 0.16505198 0.35378552 2 24 O
0.49329703 0.16132359 0.28672316 1 25 Zn
0.98583093 0.82795181 0.28668599 1 26 Zn
0.48513775 0.82993812 0.28650511 1 27 Zn
0.98680190 0.49515217 0.28327988 1 28 Zn
0.47292572 0.49503612 0.28296272 1 29 Zn
0.98400362 0.16215868 0.28665994 1 30 Zn
0.17829411 0.16168072 0.28745521 2 31 O
0.68143201 0.82744155 0.29262644 2 32 O
0.18100142 0.82890302 0.28897561 2 33 O
0.67011452 0.49637897 0.28165782 2 34 O
0.18225998 0.49508783 0.28668415 2 35 O
0.68602556 0.16494253 0.29261952 2 36 O
0.23585160 0.99458686 0.25243503 1 37 Zn
0.43243955 0.99727539 0.25314766 2 38 O
0.73451296 0.67085013 0.25190114 1 39 Zn
0.92852214 0.66386388 0.25243422 2 40 O
0.23428400 0.66437608 0.25218269 1 41 Zn
0.42811824 0.66728549 0.25171291 2 42 O
0.73464914 0.32458332 0.25187589 1 43 Zn
0.92839854 0.32744369 0.25221853 2 44 O
0.23562168 0.32649513 0.25194515 1 45 Zn
0.42989504 0.32212219 0.25230566 2 46 O
0.73419961 0.99503197 0.25513074 1 47 Zn
0.92876886 0.99448566 0.25297684 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75665111 0.49066270 0.42846151 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 115
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5084 -92231.4251 -92231.4334 0.0315 -3.5505
Dipole moment in unit cell = 0.0000 0.0000 0.8630 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 2 -92231.5247 -92231.4963 -92231.5046 0.0228 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 0.5995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 3 -92231.5065 -92231.4648 -92231.4731 0.0154 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 0.4364 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: 4 -92231.5061 -92231.4839 -92231.4922 0.0073 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.3977 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e
siesta: 5 -92231.5059 -92231.4870 -92231.4954 0.0060 -3.5307
Dipole moment in unit cell = 0.0000 0.0000 0.4613 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: 6 -92231.5044 -92231.4990 -92231.5074 0.0020 -3.5456
Dipole moment in unit cell = 0.0000 0.0000 0.4425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 7 -92231.5044 -92231.4992 -92231.5075 0.0020 -3.5450
Dipole moment in unit cell = 0.0000 0.0000 0.4207 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 8 -92231.5042 -92231.5024 -92231.5107 0.0007 -3.5422
Dipole moment in unit cell = 0.0000 0.0000 0.4263 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e
siesta: 9 -92231.5041 -92231.5024 -92231.5107 0.0007 -3.5424
Dipole moment in unit cell = 0.0000 0.0000 0.4279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000206 Ry/Bohr/e
siesta: 10 -92231.5042 -92231.5033 -92231.5116 0.0003 -3.5422
Dipole moment in unit cell = 0.0000 0.0000 0.4313 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5033
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.070366 -4.681864 -0.745135
----------------------------------------
Max 1.381667
Res 0.358937 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.423594 constrained
Stress-tensor-Voigt (kbar): -21.06 -28.71 -13.52 0.03 -0.62 0.94
(Free)E + p*V (eV/cell) -92191.4835
Target enthalpy (eV/cell) -92231.5117
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.258 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.004 0.003 0.005 0.008 0.232 0.190 0.236
2 11.208 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.160 0.213
3 11.271 0.504 0.203 1.978 1.980 1.975 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.189 0.238
4 11.201 0.476 0.206 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.161 0.213
5 11.219 0.465 0.213 1.978 1.982 1.970 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.177 0.227
6 11.206 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.230 0.175 0.219
13 11.214 0.373 0.225 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.217
15 11.224 0.412 0.207 1.982 1.976 1.976 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.227
17 11.210 0.370 0.227 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.215
19 11.210 0.371 0.267 1.985 1.977 1.964 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.212 0.219 0.237
21 11.218 0.372 0.226 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.220
23 11.218 0.412 0.204 1.982 1.976 1.976 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.223
25 11.213 0.391 0.217 1.981 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.227 0.227
26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.225
28 11.210 0.386 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.192 0.370 0.225 1.982 1.973 1.976 1.983 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.211 0.402 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.211 0.413 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.222
39 11.204 0.392 0.212 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.205 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.232 0.232 0.224
43 11.198 0.383 0.216 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.240 0.454 0.180 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
49 11.180 0.347 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.338 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.169 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
53 11.173 0.335 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.173 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.733 1.840 -0.030 1.759 1.733 1.676 -0.105 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.883 -0.046 1.705 1.855 1.649 -0.084 -0.135 -0.077
0.007 0.006 0.006 0.006 0.006
9 6.733 1.837 -0.029 1.758 1.736 1.675 -0.104 -0.092 -0.075
0.007 0.005 0.004 0.005 0.005
10 6.770 1.891 -0.048 1.708 1.841 1.641 -0.084 -0.132 -0.078
0.007 0.006 0.006 0.006 0.005
11 6.773 1.889 -0.048 1.666 1.869 1.664 -0.081 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.787 1.883 -0.047 1.706 1.863 1.650 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.007 0.006
14 6.808 1.874 -0.050 1.717 1.738 1.799 -0.091 -0.100 -0.113
0.009 0.006 0.005 0.008 0.007
16 6.809 1.871 -0.049 1.738 1.751 1.772 -0.099 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
18 6.809 1.874 -0.051 1.721 1.736 1.798 -0.091 -0.100 -0.113
0.008 0.007 0.005 0.008 0.007
20 6.773 1.875 -0.049 1.750 1.722 1.742 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.731 1.732 1.807 -0.096 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.802 1.871 -0.048 1.737 1.745 1.769 -0.098 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.801 1.862 -0.043 1.765 1.737 1.756 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.761 1.704 1.770 -0.102 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.813 1.861 -0.044 1.773 1.721 1.780 -0.109 -0.094 -0.110
0.008 0.006 0.006 0.007 0.006
35 6.802 1.864 -0.044 1.760 1.739 1.760 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.791 1.866 -0.044 1.766 1.711 1.766 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.752 1.745 1.765 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.045 1.749 1.753 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.861 -0.044 1.749 1.753 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.805 1.861 -0.042 1.755 1.745 1.762 -0.100 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.818 1.859 -0.044 1.763 1.741 1.778 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.689 1.456 0.009 0.217 0.395 0.263 0.041 0.007 0.020
0.048 0.056 0.063 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 977 MB
siesta: ==============================
Begin CG move = 115
==============================
outcoor: Atomic coordinates (fractional):
1.00470680 0.65815042 0.37996294 1 1 Zn
0.50471775 0.66071619 0.37697729 1 2 Zn
1.01109619 0.33110008 0.38006026 1 3 Zn
0.49334014 0.32955496 0.37711827 1 4 Zn
1.00563765 0.99510122 0.37684833 1 5 Zn
0.50414993 0.99457969 0.38018285 1 6 Zn
0.68907702 0.63713366 0.39142021 2 7 O
0.18626299 0.65960375 0.38751364 2 8 O
0.67962687 0.34975890 0.39066157 2 9 O
0.19360935 0.32896650 0.38691534 2 10 O
0.68459326 0.99440274 0.39230550 2 11 O
0.18592385 0.99684203 0.38695023 2 12 O
0.23519913 0.16109222 0.35270105 1 13 Zn
0.43297561 0.15947854 0.35193832 2 14 O
0.73595675 0.82814486 0.35901859 1 15 Zn
0.92720331 0.82537742 0.35352276 2 16 O
0.23522526 0.82794062 0.35573621 1 17 Zn
0.43319320 0.82802627 0.35319517 2 18 O
0.73586792 0.49434613 0.34153665 1 19 Zn
0.92762908 0.49367731 0.34939489 2 20 O
0.23480781 0.49605604 0.35256701 1 21 Zn
0.43143009 0.49738701 0.34940410 2 22 O
0.73534308 0.16150545 0.35913113 1 23 Zn
0.92744621 0.16552800 0.35375262 2 24 O
0.49333390 0.16114530 0.28634002 1 25 Zn
0.98578359 0.82813735 0.28668226 1 26 Zn
0.48526884 0.82956027 0.28647835 1 27 Zn
0.98703967 0.49517689 0.28331357 1 28 Zn
0.47481142 0.49522542 0.28294619 1 29 Zn
0.98444224 0.16169937 0.28661267 1 30 Zn
0.17848743 0.16158431 0.28729789 2 31 O
0.68100903 0.82792724 0.29247841 2 32 O
0.18111590 0.82882576 0.28888428 2 33 O
0.67194690 0.49704065 0.28159794 2 34 O
0.18188394 0.49524158 0.28664587 2 35 O
0.68609654 0.16471271 0.29220591 2 36 O
0.23557567 0.99453201 0.25240524 1 37 Zn
0.43222940 0.99641696 0.25290796 2 38 O
0.73493562 0.67160091 0.25179154 1 39 Zn
0.92861089 0.66393811 0.25226120 2 40 O
0.23450909 0.66387753 0.25217041 1 41 Zn
0.42885369 0.66665584 0.25186103 2 42 O
0.73519866 0.32447722 0.25173671 1 43 Zn
0.92895748 0.32702433 0.25224904 2 44 O
0.23515515 0.32689954 0.25201243 1 45 Zn
0.43001038 0.32350866 0.25216774 2 46 O
0.73460176 0.99497194 0.25495412 1 47 Zn
0.92871876 0.99460791 0.25295954 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75644394 0.48818408 0.42805932 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 116
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6013 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5415 -92231.6060 -92231.6144 0.0371 -3.5335
Dipole moment in unit cell = -0.0000 -0.0000 -0.8469 D
Electric field for dipole correction = 0.000000 0.000000 0.000408 Ry/Bohr/e
siesta: 2 -92231.6163 -92231.5236 -92231.5319 0.0528 -3.5704
Dipole moment in unit cell = 0.0000 0.0000 0.2873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e
siesta: 3 -92231.5392 -92231.5896 -92231.5982 0.0282 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.2951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000142 Ry/Bohr/e
siesta: 4 -92231.5388 -92231.5845 -92231.5929 0.0255 -3.5362
Dipole moment in unit cell = 0.0000 0.0000 0.4591 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 5 -92231.5393 -92231.5462 -92231.5546 0.0064 -3.5516
Dipole moment in unit cell = 0.0000 0.0000 0.5540 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e
siesta: 6 -92231.5376 -92231.5398 -92231.5482 0.0030 -3.5439
Dipole moment in unit cell = 0.0000 0.0000 0.4453 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 7 -92231.5372 -92231.5365 -92231.5448 0.0020 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.4294 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: 8 -92231.5368 -92231.5357 -92231.5440 0.0009 -3.5363
Dipole moment in unit cell = 0.0000 0.0000 0.4650 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: 9 -92231.5367 -92231.5355 -92231.5438 0.0008 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.4560 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 10 -92231.5367 -92231.5359 -92231.5442 0.0003 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.4622 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5359
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.980184 -4.744487 -0.341646
----------------------------------------
Max 1.381825
Res 0.351188 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.208307 constrained
Stress-tensor-Voigt (kbar): -21.03 -29.09 -13.82 -0.04 -0.61 0.97
(Free)E + p*V (eV/cell) -92191.1049
Target enthalpy (eV/cell) -92231.5442
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.189 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.269 0.499 0.205 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.199 0.477 0.204 1.977 1.977 1.975 1.981 1.973 0.007
0.005 0.002 0.003 0.009 0.235 0.160 0.213
5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.233 0.176 0.227
6 11.207 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.212 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.225 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.213 0.377 0.223 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.219 0.236
21 11.216 0.368 0.229 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.218 0.415 0.202 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.222
25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.225
28 11.211 0.387 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.210 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.226
41 11.205 0.391 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.228
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.840 -0.030 1.754 1.734 1.675 -0.104 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.853 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.734 1.837 -0.029 1.757 1.737 1.677 -0.103 -0.092 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.774 1.889 -0.048 1.708 1.846 1.643 -0.084 -0.133 -0.078
0.007 0.006 0.006 0.006 0.005
11 6.775 1.888 -0.048 1.667 1.872 1.665 -0.080 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.885 -0.047 1.704 1.860 1.649 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.811 1.874 -0.051 1.720 1.735 1.803 -0.092 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
16 6.808 1.871 -0.049 1.737 1.749 1.774 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.807 1.874 -0.050 1.720 1.736 1.796 -0.091 -0.100 -0.113
0.008 0.006 0.005 0.008 0.007
20 6.775 1.875 -0.049 1.750 1.723 1.743 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.817 1.872 -0.051 1.730 1.731 1.810 -0.095 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.802 1.871 -0.048 1.735 1.746 1.769 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.815 1.861 -0.045 1.774 1.721 1.782 -0.109 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.804 1.864 -0.044 1.761 1.741 1.761 -0.102 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.790 1.866 -0.043 1.764 1.713 1.765 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.752 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.815 1.860 -0.043 1.754 1.755 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.769 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.861 -0.044 1.749 1.753 1.776 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.042 1.756 1.746 1.762 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.456 0.009 0.218 0.396 0.264 0.040 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 43. Mean atomic displacement = 0.0111
* Maximum dynamic memory allocated = 979 MB
siesta: ==============================
Begin CG move = 116
==============================
outcoor: Atomic coordinates (fractional):
1.00446953 0.65822740 0.37993169 1 1 Zn
0.50437381 0.66056640 0.37694244 1 2 Zn
1.01029868 0.33076178 0.38030760 1 3 Zn
0.49647247 0.32961655 0.37701724 1 4 Zn
1.00523662 0.99524051 0.37685223 1 5 Zn
0.50437039 0.99456361 0.38031638 1 6 Zn
0.68878162 0.63696505 0.39146922 2 7 O
0.18627307 0.65942031 0.38735904 2 8 O
0.68159003 0.34998906 0.39091467 2 9 O
0.19323190 0.32861952 0.38718897 2 10 O
0.68477673 0.99447946 0.39230365 2 11 O
0.18589659 0.99625750 0.38697017 2 12 O
0.23526464 0.16126642 0.35282257 1 13 Zn
0.43312328 0.15969893 0.35245984 2 14 O
0.73572600 0.82848437 0.35907623 1 15 Zn
0.92721004 0.82565963 0.35347197 2 16 O
0.23514542 0.82778976 0.35559693 1 17 Zn
0.43291620 0.82802137 0.35310689 2 18 O
0.73570568 0.49456418 0.34146685 1 19 Zn
0.92752274 0.49293807 0.34948952 2 20 O
0.23474101 0.49533137 0.35270212 1 21 Zn
0.43159866 0.49707025 0.34957699 2 22 O
0.73562811 0.16133077 0.35925469 1 23 Zn
0.92767815 0.16580340 0.35381700 2 24 O
0.49326664 0.16100026 0.28633190 1 25 Zn
0.98581632 0.82826774 0.28667123 1 26 Zn
0.48539387 0.82950307 0.28648466 1 27 Zn
0.98719487 0.49503825 0.28331185 1 28 Zn
0.47544789 0.49529022 0.28289384 1 29 Zn
0.98446653 0.16194608 0.28661211 1 30 Zn
0.17841363 0.16148617 0.28741821 2 31 O
0.68100481 0.82755613 0.29250026 2 32 O
0.18094165 0.82896012 0.28891931 2 33 O
0.67058959 0.49671085 0.28176526 2 34 O
0.18217953 0.49509986 0.28665321 2 35 O
0.68596484 0.16476189 0.29229222 2 36 O
0.23550703 0.99472408 0.25246958 1 37 Zn
0.43256389 0.99655811 0.25303999 2 38 O
0.73478329 0.67106915 0.25182765 1 39 Zn
0.92850926 0.66383187 0.25233639 2 40 O
0.23420073 0.66412194 0.25221411 1 41 Zn
0.42836793 0.66695826 0.25182344 2 42 O
0.73528803 0.32472259 0.25174125 1 43 Zn
0.92848502 0.32716084 0.25214462 2 44 O
0.23496238 0.32671169 0.25201972 1 45 Zn
0.42992582 0.32268012 0.25212915 2 46 O
0.73472752 0.99508100 0.25497822 1 47 Zn
0.92850128 0.99461056 0.25300985 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75679802 0.48967156 0.42831917 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 117
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.3486 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5439 -92231.4983 -92231.5067 0.0315 -3.5433
Dipole moment in unit cell = 0.0000 0.0000 1.3560 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000654 Ry/Bohr/e
siesta: 2 -92231.5769 -92231.5334 -92231.5418 0.0290 -3.5611
Dipole moment in unit cell = 0.0000 0.0000 0.6141 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: 3 -92231.5428 -92231.5104 -92231.5186 0.0224 -3.5438
Dipole moment in unit cell = 0.0000 0.0000 0.5743 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e
siesta: 4 -92231.5423 -92231.5114 -92231.5197 0.0217 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.4225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 5 -92231.5429 -92231.5338 -92231.5421 0.0047 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 0.4452 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 6 -92231.5418 -92231.5376 -92231.5460 0.0019 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.4457 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 7 -92231.5418 -92231.5392 -92231.5476 0.0015 -3.5420
Dipole moment in unit cell = 0.0000 0.0000 0.4472 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: 8 -92231.5416 -92231.5406 -92231.5490 0.0005 -3.5407
Dipole moment in unit cell = 0.0000 0.0000 0.4376 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: 9 -92231.5416 -92231.5407 -92231.5491 0.0005 -3.5404
Dipole moment in unit cell = 0.0000 0.0000 0.4422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5411
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.599423 -4.718984 -0.521326
----------------------------------------
Max 1.381402
Res 0.351563 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.257813 constrained
Stress-tensor-Voigt (kbar): -21.15 -28.98 -13.54 0.01 -0.65 0.95
(Free)E + p*V (eV/cell) -92191.2745
Target enthalpy (eV/cell) -92231.5494
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.256 0.486 0.207 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.190 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.161 0.213
3 11.266 0.496 0.206 1.978 1.980 1.975 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.201 0.477 0.206 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.160 0.213
5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.232 0.176 0.228
6 11.206 0.464 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.217
15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.212 0.375 0.224 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.218 0.237
21 11.217 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.223
25 11.215 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.227
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.225
28 11.213 0.390 0.217 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.190 0.367 0.226 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.210 0.400 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.203 0.391 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.389 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.238 0.451 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.179 0.346 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.840 -0.030 1.756 1.733 1.675 -0.104 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.735 1.837 -0.029 1.758 1.737 1.677 -0.104 -0.092 -0.076
0.007 0.005 0.004 0.005 0.005
10 6.773 1.889 -0.048 1.707 1.844 1.644 -0.084 -0.132 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.777 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.808 1.874 -0.050 1.717 1.737 1.799 -0.091 -0.100 -0.113
0.009 0.006 0.005 0.008 0.007
16 6.807 1.871 -0.049 1.736 1.749 1.774 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.774 1.875 -0.049 1.750 1.722 1.744 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.728 1.732 1.808 -0.095 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.804 1.871 -0.048 1.736 1.746 1.771 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.704 1.768 -0.102 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
34 6.817 1.861 -0.045 1.777 1.723 1.780 -0.110 -0.094 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.803 1.864 -0.044 1.760 1.741 1.760 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.764 1.712 1.764 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.751 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.044 1.749 1.753 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.755 1.757 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.690 1.455 0.009 0.218 0.397 0.262 0.041 0.006 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 980 MB
siesta: ==============================
Begin CG move = 117
==============================
outcoor: Atomic coordinates (fractional):
1.00454775 0.65820202 0.37994199 1 1 Zn
0.50448719 0.66061578 0.37695393 1 2 Zn
1.01056157 0.33087330 0.38022607 1 3 Zn
0.49543991 0.32959625 0.37705054 1 4 Zn
1.00536882 0.99519459 0.37685095 1 5 Zn
0.50429771 0.99456891 0.38027237 1 6 Zn
0.68887900 0.63702063 0.39145306 2 7 O
0.18626974 0.65948078 0.38741001 2 8 O
0.68094288 0.34991319 0.39083124 2 9 O
0.19335632 0.32873390 0.38709877 2 10 O
0.68471625 0.99445417 0.39230426 2 11 O
0.18590557 0.99645019 0.38696360 2 12 O
0.23524304 0.16120900 0.35278251 1 13 Zn
0.43307460 0.15962628 0.35228792 2 14 O
0.73580207 0.82837245 0.35905723 1 15 Zn
0.92720782 0.82556660 0.35348871 2 16 O
0.23517174 0.82783949 0.35564284 1 17 Zn
0.43300752 0.82802299 0.35313599 2 18 O
0.73575916 0.49449230 0.34148986 1 19 Zn
0.92755779 0.49318176 0.34945833 2 20 O
0.23476303 0.49557026 0.35265758 1 21 Zn
0.43154309 0.49717467 0.34952000 2 22 O
0.73553415 0.16138836 0.35921395 1 23 Zn
0.92760169 0.16571262 0.35379578 2 24 O
0.49328881 0.16104807 0.28633457 1 25 Zn
0.98580553 0.82822476 0.28667486 1 26 Zn
0.48535265 0.82952192 0.28648258 1 27 Zn
0.98714371 0.49508395 0.28331242 1 28 Zn
0.47523808 0.49526886 0.28291110 1 29 Zn
0.98445852 0.16186475 0.28661230 1 30 Zn
0.17843796 0.16151852 0.28737854 2 31 O
0.68100620 0.82767847 0.29249306 2 32 O
0.18099909 0.82891583 0.28890776 2 33 O
0.67103702 0.49681957 0.28171010 2 34 O
0.18208209 0.49514657 0.28665079 2 35 O
0.68600826 0.16474568 0.29226377 2 36 O
0.23552965 0.99466076 0.25244837 1 37 Zn
0.43245363 0.99651158 0.25299647 2 38 O
0.73483351 0.67124444 0.25181575 1 39 Zn
0.92854277 0.66386689 0.25231161 2 40 O
0.23430238 0.66404137 0.25219970 1 41 Zn
0.42852806 0.66685857 0.25183583 2 42 O
0.73525857 0.32464170 0.25173976 1 43 Zn
0.92864076 0.32711584 0.25217904 2 44 O
0.23502593 0.32677362 0.25201732 1 45 Zn
0.42995369 0.32295324 0.25214187 2 46 O
0.73468606 0.99504505 0.25497027 1 47 Zn
0.92857297 0.99460969 0.25299326 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75668130 0.48918122 0.42823351 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 118
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4859 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5437 -92231.5559 -92231.5643 0.0228 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.0689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000033 Ry/Bohr/e
siesta: 2 -92231.5498 -92231.5427 -92231.5510 0.0131 -3.5389
Dipole moment in unit cell = 0.0000 0.0000 0.3481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000168 Ry/Bohr/e
siesta: 3 -92231.5439 -92231.5514 -92231.5598 0.0144 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.3902 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000188 Ry/Bohr/e
siesta: 4 -92231.5438 -92231.5461 -92231.5545 0.0051 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.4531 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 5 -92231.5436 -92231.5438 -92231.5521 0.0013 -3.5432
Dipole moment in unit cell = 0.0000 0.0000 0.4578 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 6 -92231.5434 -92231.5432 -92231.5516 0.0006 -3.5396
Dipole moment in unit cell = 0.0000 0.0000 0.4460 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 7 -92231.5434 -92231.5433 -92231.5516 0.0005 -3.5391
Dipole moment in unit cell = 0.0000 0.0000 0.4487 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5432
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.721216 -4.748894 -0.455060
----------------------------------------
Max 1.381501
Res 0.350898 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.170791 constrained
Stress-tensor-Voigt (kbar): -21.13 -29.00 -13.62 0.00 -0.64 0.95
(Free)E + p*V (eV/cell) -92191.2256
Target enthalpy (eV/cell) -92231.5516
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.256 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.190 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.238 0.161 0.213
3 11.267 0.497 0.205 1.978 1.980 1.975 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.200 0.477 0.205 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.160 0.213
5 11.223 0.471 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.232 0.176 0.228
6 11.206 0.464 0.210 1.980 1.980 1.975 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.213 0.370 0.227 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.217
15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.213 0.376 0.223 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.208 0.371 0.267 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.219 0.237
21 11.216 0.369 0.228 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.223
25 11.214 0.394 0.216 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.225
28 11.212 0.389 0.218 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.210 0.400 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.203 0.390 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.238 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.179 0.346 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.840 -0.030 1.755 1.733 1.675 -0.104 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.735 1.837 -0.029 1.758 1.737 1.677 -0.104 -0.092 -0.076
0.007 0.005 0.004 0.005 0.005
10 6.774 1.889 -0.048 1.707 1.845 1.644 -0.084 -0.132 -0.078
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.667 1.872 1.666 -0.080 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.809 1.874 -0.050 1.718 1.736 1.800 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.736 1.749 1.774 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.807 1.874 -0.050 1.720 1.736 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.775 1.875 -0.049 1.750 1.722 1.743 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.729 1.732 1.809 -0.095 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.803 1.871 -0.048 1.736 1.746 1.770 -0.097 -0.103 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.704 1.768 -0.102 -0.098 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.817 1.861 -0.045 1.776 1.722 1.781 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.803 1.864 -0.044 1.760 1.741 1.760 -0.102 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.764 1.712 1.764 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.766 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.749 1.753 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.043 1.756 1.746 1.762 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.836 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.721 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.691 1.456 0.009 0.218 0.397 0.263 0.041 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 44. Mean atomic displacement = 0.0075
* Maximum dynamic memory allocated = 981 MB
siesta: ==============================
Begin CG move = 118
==============================
outcoor: Atomic coordinates (fractional):
1.00421963 0.65800593 0.38011324 1 1 Zn
0.50449258 0.66029014 0.37692687 1 2 Zn
1.00983300 0.33068326 0.38021465 1 3 Zn
0.49534661 0.32951005 0.37694607 1 4 Zn
1.00539953 0.99509596 0.37691553 1 5 Zn
0.50416332 0.99483827 0.38018349 1 6 Zn
0.68877316 0.63723206 0.39146784 2 7 O
0.18596931 0.65903954 0.38734653 2 8 O
0.68314276 0.35012693 0.39093968 2 9 O
0.19240551 0.32866359 0.38699279 2 10 O
0.68512303 0.99473449 0.39227096 2 11 O
0.18597637 0.99651638 0.38707271 2 12 O
0.23538197 0.16116568 0.35292599 1 13 Zn
0.43338870 0.15993450 0.35241971 2 14 O
0.73553014 0.82853499 0.35914585 1 15 Zn
0.92729380 0.82537566 0.35340426 2 16 O
0.23535496 0.82783102 0.35567818 1 17 Zn
0.43297595 0.82802161 0.35315343 2 18 O
0.73631104 0.49415292 0.34147957 1 19 Zn
0.92756856 0.49296334 0.34966900 2 20 O
0.23467857 0.49541363 0.35275532 1 21 Zn
0.43207811 0.49651913 0.34965165 2 22 O
0.73598567 0.16145893 0.35929789 1 23 Zn
0.92791451 0.16614303 0.35379916 2 24 O
0.49323371 0.16084688 0.28630773 1 25 Zn
0.98567374 0.82837699 0.28668536 1 26 Zn
0.48543079 0.82920053 0.28647442 1 27 Zn
0.98761671 0.49494828 0.28338167 1 28 Zn
0.47566170 0.49514809 0.28283569 1 29 Zn
0.98465997 0.16177150 0.28657340 1 30 Zn
0.17841381 0.16141244 0.28744826 2 31 O
0.68084295 0.82754475 0.29242584 2 32 O
0.18079419 0.82908600 0.28883427 2 33 O
0.67082298 0.49677219 0.28181717 2 34 O
0.18215164 0.49504292 0.28665801 2 35 O
0.68599097 0.16476867 0.29216756 2 36 O
0.23561364 0.99475910 0.25249853 1 37 Zn
0.43255714 0.99599738 0.25297469 2 38 O
0.73496001 0.67127469 0.25177855 1 39 Zn
0.92839937 0.66369539 0.25229911 2 40 O
0.23435140 0.66389405 0.25223666 1 41 Zn
0.42839668 0.66665622 0.25190403 2 42 O
0.73527285 0.32481274 0.25168755 1 43 Zn
0.92852050 0.32700540 0.25212526 2 44 O
0.23484088 0.32684367 0.25208046 1 45 Zn
0.42985149 0.32314478 0.25206037 2 46 O
0.73472691 0.99503100 0.25491541 1 47 Zn
0.92838886 0.99484386 0.25303563 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75720174 0.48986534 0.42833281 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 119
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4356 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5497 -92231.5428 -92231.5512 0.0313 -3.5396
Dipole moment in unit cell = 0.0000 0.0000 0.5427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: 2 -92231.5547 -92231.5437 -92231.5520 0.0129 -3.5415
Dipole moment in unit cell = 0.0000 0.0000 0.4962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 3 -92231.5487 -92231.5447 -92231.5530 0.0121 -3.5405
Dipole moment in unit cell = 0.0000 0.0000 0.4001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e
siesta: 4 -92231.5479 -92231.5454 -92231.5538 0.0056 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.3872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e
siesta: 5 -92231.5478 -92231.5456 -92231.5540 0.0046 -3.5379
Dipole moment in unit cell = 0.0000 0.0000 0.4500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: 6 -92231.5475 -92231.5461 -92231.5545 0.0015 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.4351 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: 7 -92231.5473 -92231.5461 -92231.5544 0.0014 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.4421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 8 -92231.5473 -92231.5466 -92231.5549 0.0007 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.4432 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 9 -92231.5473 -92231.5466 -92231.5550 0.0006 -3.5402
Dipole moment in unit cell = 0.0000 0.0000 0.4438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 10 -92231.5474 -92231.5470 -92231.5553 0.0003 -3.5398
Dipole moment in unit cell = 0.0000 0.0000 0.4443 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5471
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.460613 -4.617081 -0.569161
----------------------------------------
Max 1.381656
Res 0.350820 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.134648 constrained
Stress-tensor-Voigt (kbar): -21.09 -29.20 -13.47 -0.00 -0.67 0.98
(Free)E + p*V (eV/cell) -92191.2243
Target enthalpy (eV/cell) -92231.5554
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.255 0.485 0.207 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.190 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.261 0.490 0.208 1.977 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.237
4 11.202 0.479 0.205 1.977 1.977 1.975 1.981 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.473 0.210 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.207 0.370 0.267 1.985 1.977 1.964 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.218 0.236
21 11.216 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.218
23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.235 0.223
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.214 0.391 0.217 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.209 0.399 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.203 0.390 0.213 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.840 -0.029 1.755 1.734 1.674 -0.104 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.776 1.888 -0.048 1.708 1.846 1.646 -0.084 -0.133 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.810 1.874 -0.051 1.717 1.737 1.801 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
16 6.806 1.871 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.720 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.777 1.875 -0.049 1.751 1.722 1.745 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.727 1.733 1.810 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.805 1.871 -0.049 1.736 1.747 1.772 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.740 1.756 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.777 1.723 1.779 -0.110 -0.094 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.813 1.860 -0.043 1.753 1.756 1.765 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.691 1.452 0.009 0.219 0.399 0.262 0.041 0.006 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 981 MB
siesta: ==============================
Begin CG move = 119
==============================
outcoor: Atomic coordinates (fractional):
1.00430209 0.65805521 0.38007020 1 1 Zn
0.50449122 0.66037198 0.37693367 1 2 Zn
1.01001611 0.33073102 0.38021752 1 3 Zn
0.49537006 0.32953172 0.37697233 1 4 Zn
1.00539181 0.99512075 0.37689930 1 5 Zn
0.50419709 0.99477058 0.38020582 1 6 Zn
0.68879976 0.63717892 0.39146412 2 7 O
0.18604482 0.65915043 0.38736248 2 8 O
0.68258989 0.35007321 0.39091243 2 9 O
0.19264447 0.32868126 0.38701942 2 10 O
0.68502080 0.99466404 0.39227933 2 11 O
0.18595858 0.99649975 0.38704529 2 12 O
0.23534706 0.16117657 0.35288993 1 13 Zn
0.43330976 0.15985704 0.35238659 2 14 O
0.73559848 0.82849414 0.35912358 1 15 Zn
0.92727219 0.82542365 0.35342548 2 16 O
0.23530891 0.82783315 0.35566930 1 17 Zn
0.43298388 0.82802195 0.35314905 2 18 O
0.73617234 0.49423822 0.34148216 1 19 Zn
0.92756585 0.49301823 0.34961605 2 20 O
0.23469980 0.49545299 0.35273075 1 21 Zn
0.43194365 0.49668388 0.34961856 2 22 O
0.73587219 0.16144119 0.35927679 1 23 Zn
0.92783589 0.16603486 0.35379831 2 24 O
0.49324756 0.16089744 0.28631447 1 25 Zn
0.98570686 0.82833873 0.28668272 1 26 Zn
0.48541116 0.82928130 0.28647647 1 27 Zn
0.98749783 0.49498237 0.28336427 1 28 Zn
0.47555524 0.49517844 0.28285464 1 29 Zn
0.98460934 0.16179493 0.28658318 1 30 Zn
0.17841988 0.16143910 0.28743074 2 31 O
0.68088398 0.82757836 0.29244273 2 32 O
0.18084569 0.82904323 0.28885274 2 33 O
0.67087677 0.49678410 0.28179026 2 34 O
0.18213416 0.49506897 0.28665620 2 35 O
0.68599532 0.16476289 0.29219174 2 36 O
0.23559253 0.99473439 0.25248592 1 37 Zn
0.43253113 0.99612661 0.25298016 2 38 O
0.73492821 0.67126709 0.25178790 1 39 Zn
0.92843541 0.66373849 0.25230225 2 40 O
0.23433908 0.66393108 0.25222737 1 41 Zn
0.42842970 0.66670708 0.25188689 2 42 O
0.73526926 0.32476975 0.25170067 1 43 Zn
0.92855073 0.32703315 0.25213878 2 44 O
0.23488738 0.32682606 0.25206459 1 45 Zn
0.42987718 0.32309664 0.25208085 2 46 O
0.73471664 0.99503453 0.25492920 1 47 Zn
0.92843513 0.99478501 0.25302498 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75707094 0.48969340 0.42830785 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 120
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5479 -92231.5479 -92231.5562 0.0189 -3.5400
Dipole moment in unit cell = 0.0000 0.0000 0.3884 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000187 Ry/Bohr/e
siesta: 2 -92231.5484 -92231.5477 -92231.5560 0.0035 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.4152 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 3 -92231.5481 -92231.5479 -92231.5563 0.0071 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 0.4523 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 4 -92231.5480 -92231.5479 -92231.5562 0.0035 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.4565 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 5 -92231.5479 -92231.5478 -92231.5562 0.0024 -3.5404
Dipole moment in unit cell = 0.0000 0.0000 0.4446 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000214 Ry/Bohr/e
siesta: 6 -92231.5479 -92231.5478 -92231.5561 0.0004 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.4425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5478
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.480823 -4.634514 -0.551780
----------------------------------------
Max 1.381697
Res 0.350533 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099112 constrained
Stress-tensor-Voigt (kbar): -21.14 -29.15 -13.50 -0.01 -0.67 0.97
(Free)E + p*V (eV/cell) -92191.2144
Target enthalpy (eV/cell) -92231.5561
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.255 0.485 0.207 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.232 0.190 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.009 0.237 0.161 0.214
3 11.262 0.492 0.207 1.978 1.980 1.974 1.975 1.969 0.008
0.004 0.003 0.006 0.008 0.231 0.190 0.238
4 11.201 0.479 0.205 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.160 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.226 0.415 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.378 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.207 0.370 0.267 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.211 0.218 0.236
21 11.216 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.219
23 11.219 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.223
25 11.216 0.397 0.215 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.213 0.390 0.217 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.190 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.209 0.399 0.207 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.203 0.390 0.213 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.388 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.238 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.840 -0.030 1.755 1.734 1.674 -0.104 -0.091 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.733 1.837 -0.029 1.757 1.735 1.679 -0.103 -0.092 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.775 1.888 -0.048 1.708 1.846 1.645 -0.084 -0.133 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.704 1.860 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.810 1.874 -0.051 1.718 1.737 1.801 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.736 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.720 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.776 1.875 -0.049 1.750 1.722 1.745 -0.100 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.727 1.732 1.810 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.804 1.871 -0.048 1.736 1.747 1.771 -0.097 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.740 1.756 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.777 1.723 1.780 -0.110 -0.094 -0.109
0.008 0.006 0.006 0.008 0.006
35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.691 1.453 0.009 0.218 0.398 0.262 0.041 0.006 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 45. Mean atomic displacement = 0.0056
* Maximum dynamic memory allocated = 983 MB
siesta: ==============================
Begin CG move = 120
==============================
outcoor: Atomic coordinates (fractional):
1.00414259 0.65782268 0.38020249 1 1 Zn
0.50459033 0.66036726 0.37692963 1 2 Zn
1.00885883 0.33079958 0.38022138 1 3 Zn
0.49592964 0.32959664 0.37715486 1 4 Zn
1.00543561 0.99503185 0.37689351 1 5 Zn
0.50452688 0.99471087 0.38017363 1 6 Zn
0.68884271 0.63751343 0.39145305 2 7 O
0.18581799 0.65905279 0.38733144 2 8 O
0.68374524 0.35005719 0.39089254 2 9 O
0.19182925 0.32865769 0.38684356 2 10 O
0.68493763 0.99493557 0.39224715 2 11 O
0.18606868 0.99655836 0.38716475 2 12 O
0.23527795 0.16115229 0.35293097 1 13 Zn
0.43335611 0.15986942 0.35227816 2 14 O
0.73576976 0.82838071 0.35909118 1 15 Zn
0.92725945 0.82521810 0.35338704 2 16 O
0.23506157 0.82775357 0.35572449 1 17 Zn
0.43314108 0.82791643 0.35321664 2 18 O
0.73637141 0.49402874 0.34151210 1 19 Zn
0.92770900 0.49321115 0.34972437 2 20 O
0.23487007 0.49538886 0.35271553 1 21 Zn
0.43214715 0.49640014 0.34962374 2 22 O
0.73591274 0.16173039 0.35922822 1 23 Zn
0.92807469 0.16585942 0.35372174 2 24 O
0.49322494 0.16085962 0.28624702 1 25 Zn
0.98564050 0.82824045 0.28663965 1 26 Zn
0.48537696 0.82899943 0.28649202 1 27 Zn
0.98764680 0.49498096 0.28340540 1 28 Zn
0.47536439 0.49506967 0.28288442 1 29 Zn
0.98464115 0.16178093 0.28660581 1 30 Zn
0.17858480 0.16141726 0.28750598 2 31 O
0.68078459 0.82760374 0.29239309 2 32 O
0.18069917 0.82906360 0.28880051 2 33 O
0.67123191 0.49691695 0.28183046 2 34 O
0.18222391 0.49504777 0.28671552 2 35 O
0.68596180 0.16478900 0.29209578 2 36 O
0.23549996 0.99472332 0.25246331 1 37 Zn
0.43249819 0.99574799 0.25294659 2 38 O
0.73499055 0.67133348 0.25179509 1 39 Zn
0.92845433 0.66352472 0.25231690 2 40 O
0.23436072 0.66382275 0.25222697 1 41 Zn
0.42842357 0.66631470 0.25192739 2 42 O
0.73521762 0.32496918 0.25169645 1 43 Zn
0.92867656 0.32703139 0.25216774 2 44 O
0.23499147 0.32686728 0.25205671 1 45 Zn
0.42973102 0.32329484 0.25206771 2 46 O
0.73458718 0.99496932 0.25490862 1 47 Zn
0.92834083 0.99488738 0.25302362 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75769762 0.49028947 0.42834900 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 121
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5523 -92231.5315 -92231.5398 0.0226 -3.5369
Dipole moment in unit cell = 0.0000 0.0000 0.2581 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000124 Ry/Bohr/e
siesta: 2 -92231.5569 -92231.5497 -92231.5581 0.0128 -3.5448
Dipole moment in unit cell = 0.0000 0.0000 0.3838 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e
siesta: 3 -92231.5520 -92231.5408 -92231.5492 0.0120 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.4752 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 4 -92231.5517 -92231.5453 -92231.5536 0.0066 -3.5424
Dipole moment in unit cell = 0.0000 0.0000 0.4732 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 5 -92231.5518 -92231.5464 -92231.5548 0.0052 -3.5425
Dipole moment in unit cell = 0.0000 0.0000 0.4501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: 6 -92231.5515 -92231.5500 -92231.5584 0.0011 -3.5378
Dipole moment in unit cell = 0.0000 0.0000 0.4630 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e
siesta: 7 -92231.5514 -92231.5505 -92231.5589 0.0008 -3.5391
Dipole moment in unit cell = 0.0000 0.0000 0.4541 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: 8 -92231.5514 -92231.5510 -92231.5593 0.0003 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 0.4537 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5512
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.318644 -4.570737 -0.607872
----------------------------------------
Max 1.381570
Res 0.350381 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.119046 constrained
Stress-tensor-Voigt (kbar): -21.04 -29.13 -13.51 0.02 -0.61 0.96
(Free)E + p*V (eV/cell) -92191.2848
Target enthalpy (eV/cell) -92231.5596
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.484 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.190 0.236
2 11.208 0.481 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.260 0.489 0.208 1.977 1.979 1.974 1.975 1.969 0.008
0.004 0.003 0.005 0.008 0.231 0.190 0.238
4 11.204 0.483 0.203 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.225 0.473 0.210 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.206 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.212 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.215 0.380 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.206 0.369 0.268 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.212 0.218 0.236
21 11.215 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.218
23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.223
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.213 0.390 0.217 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.189 0.365 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.209 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.201 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.854 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.776 1.887 -0.047 1.707 1.848 1.646 -0.084 -0.133 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.704 1.859 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.808 1.874 -0.050 1.718 1.735 1.800 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.100 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.728 1.732 1.809 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.805 1.871 -0.049 1.736 1.747 1.773 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.756 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.816 1.861 -0.045 1.776 1.722 1.780 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.804 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.752 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.454 0.009 0.219 0.398 0.262 0.041 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 983 MB
siesta: ==============================
Begin CG move = 121
==============================
outcoor: Atomic coordinates (fractional):
1.00388739 0.65745063 0.38041416 1 1 Zn
0.50474890 0.66035971 0.37692317 1 2 Zn
1.00700719 0.33090929 0.38022755 1 3 Zn
0.49682497 0.32970051 0.37744692 1 4 Zn
1.00550569 0.99488961 0.37688426 1 5 Zn
0.50505455 0.99461533 0.38012213 1 6 Zn
0.68891142 0.63804864 0.39143532 2 7 O
0.18545505 0.65889655 0.38728178 2 8 O
0.68559380 0.35003156 0.39086071 2 9 O
0.19052490 0.32861999 0.38656217 2 10 O
0.68480456 0.99537001 0.39219566 2 11 O
0.18624485 0.99665213 0.38735589 2 12 O
0.23516738 0.16111345 0.35299664 1 13 Zn
0.43343027 0.15988923 0.35210466 2 14 O
0.73604381 0.82819923 0.35903934 1 15 Zn
0.92723906 0.82488922 0.35332554 2 16 O
0.23466581 0.82762623 0.35581279 1 17 Zn
0.43339260 0.82774759 0.35332479 2 18 O
0.73668993 0.49369357 0.34156001 1 19 Zn
0.92793804 0.49351982 0.34989767 2 20 O
0.23514252 0.49528624 0.35269117 1 21 Zn
0.43247274 0.49594616 0.34963202 2 22 O
0.73597762 0.16219310 0.35915050 1 23 Zn
0.92845678 0.16557871 0.35359924 2 24 O
0.49318876 0.16079911 0.28613909 1 25 Zn
0.98553434 0.82808319 0.28657074 1 26 Zn
0.48532225 0.82854845 0.28651691 1 27 Zn
0.98788516 0.49497871 0.28347122 1 28 Zn
0.47505902 0.49489564 0.28293206 1 29 Zn
0.98469204 0.16175853 0.28664202 1 30 Zn
0.17884867 0.16138231 0.28762636 2 31 O
0.68062558 0.82764436 0.29231365 2 32 O
0.18046475 0.82909620 0.28871694 2 33 O
0.67180013 0.49712951 0.28189478 2 34 O
0.18236752 0.49501386 0.28681045 2 35 O
0.68590817 0.16483078 0.29194224 2 36 O
0.23535183 0.99470560 0.25242712 1 37 Zn
0.43244549 0.99514219 0.25289286 2 38 O
0.73509029 0.67143970 0.25180659 1 39 Zn
0.92848460 0.66318269 0.25234033 2 40 O
0.23439533 0.66364942 0.25222634 1 41 Zn
0.42841376 0.66568689 0.25199220 2 42 O
0.73513501 0.32528827 0.25168968 1 43 Zn
0.92887791 0.32702857 0.25221408 2 44 O
0.23515800 0.32693323 0.25204410 1 45 Zn
0.42949716 0.32361194 0.25204668 2 46 O
0.73438004 0.99486497 0.25487570 1 47 Zn
0.92818994 0.99505117 0.25302144 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75870032 0.49124318 0.42841484 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 122
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5489 -92231.5167 -92231.5250 0.0319 -3.5353
Dipole moment in unit cell = -0.0000 -0.0000 -0.0489 D
Electric field for dipole correction = 0.000000 0.000000 0.000024 Ry/Bohr/e
siesta: 2 -92231.5666 -92231.5413 -92231.5497 0.0262 -3.5450
Dipole moment in unit cell = 0.0000 0.0000 0.3696 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: 3 -92231.5471 -92231.5256 -92231.5340 0.0227 -3.5369
Dipole moment in unit cell = 0.0000 0.0000 0.4228 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000204 Ry/Bohr/e
siesta: 4 -92231.5467 -92231.5294 -92231.5377 0.0183 -3.5391
Dipole moment in unit cell = 0.0000 0.0000 0.4824 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 5 -92231.5471 -92231.5359 -92231.5443 0.0103 -3.5427
Dipole moment in unit cell = 0.0000 0.0000 0.4985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 6 -92231.5465 -92231.5425 -92231.5509 0.0031 -3.5373
Dipole moment in unit cell = 0.0000 0.0000 0.4554 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 7 -92231.5465 -92231.5435 -92231.5518 0.0022 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.4677 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 8 -92231.5463 -92231.5455 -92231.5538 0.0005 -3.5382
Dipole moment in unit cell = 0.0000 0.0000 0.4683 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 9 -92231.5463 -92231.5455 -92231.5538 0.0005 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.4675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 10 -92231.5463 -92231.5460 -92231.5543 0.0003 -3.5378
Dipole moment in unit cell = 0.0000 0.0000 0.4646 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5460
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.184389 -4.459247 -0.690975
----------------------------------------
Max 1.381771
Res 0.352059 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.207206 constrained
Stress-tensor-Voigt (kbar): -20.94 -29.12 -13.57 0.03 -0.52 0.94
(Free)E + p*V (eV/cell) -92191.3156
Target enthalpy (eV/cell) -92231.5544
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.481 0.209 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.209 0.481 0.208 1.976 1.979 1.975 1.978 1.973 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.256 0.485 0.208 1.977 1.979 1.974 1.975 1.970 0.008
0.005 0.003 0.005 0.008 0.231 0.190 0.238
4 11.209 0.491 0.200 1.977 1.978 1.976 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.236 0.158 0.213
5 11.225 0.474 0.209 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.207 0.464 0.210 1.980 1.980 1.974 1.979 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.211 0.371 0.225 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.217 0.383 0.220 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.205 0.367 0.268 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.218 0.236
21 11.214 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.223
25 11.217 0.400 0.213 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.227
26 11.216 0.405 0.205 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.212 0.389 0.217 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.188 0.364 0.228 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.208 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.839 -0.029 1.754 1.736 1.674 -0.104 -0.092 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.781 1.881 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.732 1.838 -0.029 1.754 1.735 1.680 -0.103 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.777 1.885 -0.047 1.706 1.851 1.648 -0.084 -0.134 -0.080
0.007 0.006 0.006 0.006 0.005
11 6.777 1.888 -0.048 1.667 1.872 1.666 -0.081 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.704 1.858 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.805 1.875 -0.050 1.718 1.733 1.798 -0.091 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.718 1.736 1.795 -0.090 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.781 1.875 -0.050 1.751 1.723 1.750 -0.100 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.815 1.872 -0.051 1.728 1.730 1.808 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.807 1.871 -0.049 1.736 1.747 1.776 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.802 1.862 -0.043 1.765 1.739 1.757 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.706 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.816 1.861 -0.045 1.776 1.721 1.782 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.045 1.761 1.743 1.760 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.042 1.750 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.750 1.754 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.815 1.860 -0.043 1.754 1.755 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.861 -0.044 1.750 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.806 1.861 -0.042 1.755 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.456 0.009 0.219 0.398 0.262 0.041 0.007 0.020
0.049 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 984 MB
siesta: ==============================
Begin CG move = 122
==============================
outcoor: Atomic coordinates (fractional):
1.00411059 0.65777602 0.38022903 1 1 Zn
0.50461022 0.66036631 0.37692882 1 2 Zn
1.00862664 0.33081334 0.38022215 1 3 Zn
0.49604191 0.32960966 0.37719149 1 4 Zn
1.00544440 0.99501401 0.37689235 1 5 Zn
0.50459305 0.99469889 0.38016718 1 6 Zn
0.68885133 0.63758055 0.39145082 2 7 O
0.18577247 0.65903319 0.38732522 2 8 O
0.68397704 0.35005398 0.39088855 2 9 O
0.19166569 0.32865296 0.38680827 2 10 O
0.68492094 0.99499004 0.39224069 2 11 O
0.18609077 0.99657011 0.38718872 2 12 O
0.23526408 0.16114742 0.35293921 1 13 Zn
0.43336541 0.15987190 0.35225640 2 14 O
0.73580413 0.82835795 0.35908468 1 15 Zn
0.92725689 0.82517686 0.35337933 2 16 O
0.23501194 0.82773760 0.35573556 1 17 Zn
0.43317262 0.82789526 0.35323020 2 18 O
0.73641135 0.49398671 0.34151811 1 19 Zn
0.92773772 0.49324986 0.34974610 2 20 O
0.23490424 0.49537599 0.35271247 1 21 Zn
0.43218797 0.49634322 0.34962478 2 22 O
0.73592088 0.16178841 0.35921847 1 23 Zn
0.92812261 0.16582422 0.35370638 2 24 O
0.49322040 0.16085204 0.28623348 1 25 Zn
0.98562719 0.82822073 0.28663101 1 26 Zn
0.48537010 0.82894288 0.28649514 1 27 Zn
0.98767669 0.49498068 0.28341366 1 28 Zn
0.47532609 0.49504785 0.28289039 1 29 Zn
0.98464753 0.16177812 0.28661035 1 30 Zn
0.17861789 0.16141287 0.28752108 2 31 O
0.68076465 0.82760883 0.29238312 2 32 O
0.18066978 0.82906769 0.28879003 2 33 O
0.67130316 0.49694360 0.28183853 2 34 O
0.18224192 0.49504352 0.28672743 2 35 O
0.68595508 0.16479424 0.29207652 2 36 O
0.23548138 0.99472109 0.25245877 1 37 Zn
0.43249158 0.99567202 0.25293985 2 38 O
0.73500306 0.67134680 0.25179653 1 39 Zn
0.92845812 0.66348183 0.25231983 2 40 O
0.23436506 0.66380101 0.25222690 1 41 Zn
0.42842234 0.66623597 0.25193552 2 42 O
0.73520726 0.32500920 0.25169560 1 43 Zn
0.92870181 0.32703104 0.25217355 2 44 O
0.23501235 0.32687555 0.25205513 1 45 Zn
0.42970169 0.32333460 0.25206507 2 46 O
0.73456120 0.99495623 0.25490449 1 47 Zn
0.92832190 0.99490792 0.25302334 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75782336 0.49040907 0.42835726 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 123
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4244 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5535 -92231.5749 -92231.5833 0.0341 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 0.7230 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 2 -92231.5617 -92231.5476 -92231.5560 0.0171 -3.5346
Dipole moment in unit cell = 0.0000 0.0000 0.5658 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 3 -92231.5527 -92231.5621 -92231.5703 0.0161 -3.5373
Dipole moment in unit cell = 0.0000 0.0000 0.4457 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e
siesta: 4 -92231.5527 -92231.5555 -92231.5638 0.0072 -3.5340
Dipole moment in unit cell = 0.0000 0.0000 0.4199 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e
siesta: 5 -92231.5525 -92231.5550 -92231.5633 0.0065 -3.5340
Dipole moment in unit cell = 0.0000 0.0000 0.4714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 6 -92231.5517 -92231.5512 -92231.5595 0.0016 -3.5409
Dipole moment in unit cell = 0.0000 0.0000 0.4606 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: 7 -92231.5517 -92231.5511 -92231.5595 0.0015 -3.5406
Dipole moment in unit cell = 0.0000 0.0000 0.4539 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: 8 -92231.5515 -92231.5509 -92231.5592 0.0005 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.4554 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: 9 -92231.5515 -92231.5509 -92231.5592 0.0005 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.4555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 10 -92231.5515 -92231.5511 -92231.5594 0.0003 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.4555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5511
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.296259 -4.553034 -0.620136
----------------------------------------
Max 1.381548
Res 0.350462 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.114379 constrained
Stress-tensor-Voigt (kbar): -21.02 -29.13 -13.51 0.02 -0.60 0.96
(Free)E + p*V (eV/cell) -92191.2922
Target enthalpy (eV/cell) -92231.5594
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.483 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.190 0.236
2 11.209 0.481 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.259 0.488 0.208 1.977 1.979 1.974 1.975 1.969 0.008
0.004 0.003 0.005 0.008 0.231 0.190 0.238
4 11.205 0.484 0.203 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.225 0.473 0.209 1.979 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.207 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.212 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.226 0.415 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.215 0.380 0.221 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.206 0.369 0.268 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.007 0.005 0.212 0.218 0.236
21 11.215 0.370 0.227 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.244 0.243 0.218
23 11.220 0.414 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.223
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.405 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.229
27 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.213 0.390 0.217 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.189 0.365 0.228 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.208 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
39 11.202 0.389 0.213 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.388 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.148 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.729 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.075
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.854 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.732 1.837 -0.029 1.756 1.735 1.679 -0.103 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.776 1.887 -0.047 1.707 1.848 1.647 -0.084 -0.133 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.704 1.859 1.648 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.808 1.874 -0.050 1.718 1.735 1.800 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.719 1.736 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.100 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.816 1.872 -0.051 1.728 1.731 1.809 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.806 1.871 -0.049 1.736 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.739 1.756 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.816 1.861 -0.045 1.776 1.722 1.781 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.761 1.742 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.763 1.712 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.754 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.755 1.755 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.753 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.455 0.009 0.219 0.398 0.262 0.041 0.007 0.020
0.049 0.056 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 46. Mean atomic displacement = 0.0067
* Maximum dynamic memory allocated = 985 MB
siesta: ==============================
Begin CG move = 123
==============================
outcoor: Atomic coordinates (fractional):
1.00414412 0.65763544 0.38028039 1 1 Zn
0.50459962 0.66029674 0.37693085 1 2 Zn
1.00671867 0.33089227 0.38032853 1 3 Zn
0.49653421 0.32923789 0.37730885 1 4 Zn
1.00560486 0.99483367 0.37685698 1 5 Zn
0.50445470 0.99472939 0.38011767 1 6 Zn
0.68912601 0.63786052 0.39145817 2 7 O
0.18572003 0.65902335 0.38731470 2 8 O
0.68470168 0.35010316 0.39087641 2 9 O
0.19033106 0.32872506 0.38659001 2 10 O
0.68519963 0.99512868 0.39216357 2 11 O
0.18610001 0.99646342 0.38730674 2 12 O
0.23524117 0.16121719 0.35295239 1 13 Zn
0.43357468 0.16014861 0.35216253 2 14 O
0.73580292 0.82845976 0.35903695 1 15 Zn
0.92736684 0.82497253 0.35337266 2 16 O
0.23507996 0.82781266 0.35572453 1 17 Zn
0.43317197 0.82780309 0.35329817 2 18 O
0.73637778 0.49410456 0.34152949 1 19 Zn
0.92766092 0.49372431 0.34972919 2 20 O
0.23490310 0.49523865 0.35271824 1 21 Zn
0.43241065 0.49621316 0.34967171 2 22 O
0.73586608 0.16173141 0.35911099 1 23 Zn
0.92804127 0.16511467 0.35354760 2 24 O
0.49310902 0.16089609 0.28617885 1 25 Zn
0.98566534 0.82819544 0.28659955 1 26 Zn
0.48523040 0.82881505 0.28650952 1 27 Zn
0.98776130 0.49490950 0.28344143 1 28 Zn
0.47536293 0.49489313 0.28299399 1 29 Zn
0.98475901 0.16179111 0.28659030 1 30 Zn
0.17884112 0.16142053 0.28753305 2 31 O
0.68069210 0.82769837 0.29236219 2 32 O
0.18057853 0.82894227 0.28877296 2 33 O
0.67167808 0.49718211 0.28186478 2 34 O
0.18236522 0.49507157 0.28676329 2 35 O
0.68591581 0.16487045 0.29197689 2 36 O
0.23557701 0.99472494 0.25245849 1 37 Zn
0.43239985 0.99546353 0.25291943 2 38 O
0.73497640 0.67134562 0.25180252 1 39 Zn
0.92857279 0.66327507 0.25233266 2 40 O
0.23430536 0.66373040 0.25222354 1 41 Zn
0.42845661 0.66585039 0.25191945 2 42 O
0.73535915 0.32534684 0.25170419 1 43 Zn
0.92889338 0.32714256 0.25224051 2 44 O
0.23493122 0.32674752 0.25206994 1 45 Zn
0.42964428 0.32336836 0.25205825 2 46 O
0.73455611 0.99494001 0.25489617 1 47 Zn
0.92825670 0.99483817 0.25300167 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75863398 0.49124156 0.42835900 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 124
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4918 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5571 -92231.5389 -92231.5473 0.0321 -3.5379
Dipole moment in unit cell = 0.0000 0.0000 0.1392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000067 Ry/Bohr/e
siesta: 2 -92231.5657 -92231.5539 -92231.5622 0.0116 -3.5386
Dipole moment in unit cell = 0.0000 0.0000 0.3839 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e
siesta: 3 -92231.5565 -92231.5449 -92231.5533 0.0212 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.4485 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: 4 -92231.5563 -92231.5480 -92231.5563 0.0147 -3.5397
Dipole moment in unit cell = 0.0000 0.0000 0.4861 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 5 -92231.5565 -92231.5510 -92231.5593 0.0083 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.4767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 6 -92231.5562 -92231.5545 -92231.5629 0.0020 -3.5379
Dipole moment in unit cell = 0.0000 0.0000 0.4577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 7 -92231.5562 -92231.5549 -92231.5632 0.0015 -3.5374
Dipole moment in unit cell = 0.0000 0.0000 0.4633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e
siesta: 8 -92231.5561 -92231.5556 -92231.5640 0.0004 -3.5389
Dipole moment in unit cell = 0.0000 0.0000 0.4645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5556
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.220201 -4.496176 -0.623049
----------------------------------------
Max 1.381428
Res 0.350387 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.132142 constrained
Stress-tensor-Voigt (kbar): -20.88 -29.21 -13.62 0.01 -0.56 0.96
(Free)E + p*V (eV/cell) -92191.2744
Target enthalpy (eV/cell) -92231.5640
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.481 0.209 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.259 0.489 0.206 1.977 1.979 1.975 1.975 1.970 0.008
0.005 0.003 0.005 0.008 0.230 0.190 0.238
4 11.207 0.487 0.202 1.977 1.978 1.976 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.208 0.466 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.373 0.225 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.215 0.381 0.221 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.205 0.367 0.268 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.218 0.236
21 11.215 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.218
23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.223
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.208 0.398 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.389 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.755 1.735 1.674 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.730 1.838 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.776 1.885 -0.047 1.706 1.850 1.648 -0.084 -0.134 -0.080
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.704 1.858 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.807 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.815 1.872 -0.051 1.728 1.731 1.809 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.807 1.871 -0.049 1.737 1.746 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.740 1.757 -0.102 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.776 1.722 1.782 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.761 1.742 1.760 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.694 1.454 0.009 0.219 0.397 0.263 0.041 0.007 0.020
0.049 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 986 MB
siesta: ==============================
Begin CG move = 124
==============================
outcoor: Atomic coordinates (fractional):
1.00419776 0.65741050 0.38036256 1 1 Zn
0.50458267 0.66018543 0.37693410 1 2 Zn
1.00366591 0.33101855 0.38049873 1 3 Zn
0.49732188 0.32864305 0.37749663 1 4 Zn
1.00586159 0.99454512 0.37680038 1 5 Zn
0.50423333 0.99477819 0.38003847 1 6 Zn
0.68956550 0.63830848 0.39146992 2 7 O
0.18563611 0.65900760 0.38729789 2 8 O
0.68586109 0.35018186 0.39085699 2 9 O
0.18819566 0.32884040 0.38624078 2 10 O
0.68564554 0.99535048 0.39204018 2 11 O
0.18611478 0.99629271 0.38749559 2 12 O
0.23520451 0.16132883 0.35297349 1 13 Zn
0.43390951 0.16059133 0.35201235 2 14 O
0.73580099 0.82862264 0.35896059 1 15 Zn
0.92754275 0.82464560 0.35336199 2 16 O
0.23518878 0.82793276 0.35570688 1 17 Zn
0.43317094 0.82765562 0.35340693 2 18 O
0.73632407 0.49429313 0.34154770 1 19 Zn
0.92753803 0.49448343 0.34970213 2 20 O
0.23490129 0.49501891 0.35272746 1 21 Zn
0.43276692 0.49600506 0.34974679 2 22 O
0.73577841 0.16164022 0.35893903 1 23 Zn
0.92791113 0.16397938 0.35329355 2 24 O
0.49293081 0.16096657 0.28609144 1 25 Zn
0.98572637 0.82815499 0.28654922 1 26 Zn
0.48500687 0.82861052 0.28653252 1 27 Zn
0.98789667 0.49479561 0.28348586 1 28 Zn
0.47542186 0.49464557 0.28315975 1 29 Zn
0.98493738 0.16181188 0.28655821 1 30 Zn
0.17919829 0.16143279 0.28755220 2 31 O
0.68057600 0.82784164 0.29232869 2 32 O
0.18043253 0.82874159 0.28874566 2 33 O
0.67227794 0.49756373 0.28190679 2 34 O
0.18256251 0.49511645 0.28682066 2 35 O
0.68585298 0.16499239 0.29181747 2 36 O
0.23573001 0.99473108 0.25245805 1 37 Zn
0.43225308 0.99512994 0.25288676 2 38 O
0.73493376 0.67134375 0.25181210 1 39 Zn
0.92875625 0.66294426 0.25235317 2 40 O
0.23420985 0.66361743 0.25221817 1 41 Zn
0.42851145 0.66523347 0.25189375 2 42 O
0.73560217 0.32588707 0.25171794 1 43 Zn
0.92919989 0.32732101 0.25234765 2 44 O
0.23480142 0.32654268 0.25209364 1 45 Zn
0.42955241 0.32342239 0.25204732 2 46 O
0.73454797 0.99491406 0.25488284 1 47 Zn
0.92815238 0.99472657 0.25296698 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75993098 0.49257355 0.42836178 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 125
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5507 -92231.5199 -92231.5282 0.0292 -3.5384
Dipole moment in unit cell = -0.0000 -0.0000 -0.2500 D
Electric field for dipole correction = 0.000000 0.000000 0.000120 Ry/Bohr/e
siesta: 2 -92231.5835 -92231.5407 -92231.5490 0.0232 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.3825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000184 Ry/Bohr/e
siesta: 3 -92231.5488 -92231.5264 -92231.5349 0.0228 -3.5362
Dipole moment in unit cell = 0.0000 0.0000 0.4058 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e
siesta: 4 -92231.5484 -92231.5283 -92231.5366 0.0207 -3.5372
Dipole moment in unit cell = 0.0000 0.0000 0.4986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 5 -92231.5485 -92231.5367 -92231.5450 0.0112 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 0.5230 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 6 -92231.5481 -92231.5426 -92231.5509 0.0048 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.4716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 7 -92231.5481 -92231.5448 -92231.5532 0.0023 -3.5366
Dipole moment in unit cell = 0.0000 0.0000 0.4673 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 8 -92231.5479 -92231.5469 -92231.5552 0.0006 -3.5384
Dipole moment in unit cell = 0.0000 0.0000 0.4761 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 9 -92231.5479 -92231.5471 -92231.5554 0.0006 -3.5389
Dipole moment in unit cell = 0.0000 0.0000 0.4767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 10 -92231.5478 -92231.5474 -92231.5557 0.0003 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.4758 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5474
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.447815 -4.384885 -0.674319
----------------------------------------
Max 1.381607
Res 0.352663 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.452214 constrained
Stress-tensor-Voigt (kbar): -20.58 -29.22 -13.71 -0.02 -0.51 0.95
(Free)E + p*V (eV/cell) -92191.3824
Target enthalpy (eV/cell) -92231.5558
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.251 0.477 0.211 1.978 1.978 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.192 0.237
2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.213
3 11.259 0.490 0.204 1.977 1.978 1.975 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.230 0.191 0.238
4 11.210 0.491 0.201 1.977 1.978 1.976 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.236 0.158 0.213
5 11.223 0.470 0.211 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.227
6 11.210 0.470 0.208 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.219
13 11.214 0.377 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.215
15 11.225 0.414 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.216 0.382 0.221 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.203 0.364 0.270 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.236
21 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.221 0.412 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.215 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.225 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.214 0.401 0.211 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.209 0.385 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.189 0.367 0.227 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.207 0.396 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.201 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.199 0.386 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.235 0.446 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.344 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.838 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.781 1.882 -0.046 1.706 1.855 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.728 1.838 -0.028 1.752 1.733 1.677 -0.102 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.776 1.883 -0.046 1.705 1.854 1.649 -0.083 -0.134 -0.081
0.007 0.006 0.006 0.006 0.005
11 6.775 1.888 -0.048 1.665 1.872 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.887 -0.047 1.705 1.857 1.647 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.807 1.875 -0.051 1.718 1.733 1.800 -0.091 -0.099 -0.113
0.008 0.006 0.006 0.008 0.007
16 6.806 1.871 -0.049 1.737 1.746 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.718 1.738 1.795 -0.090 -0.100 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.782 1.875 -0.050 1.751 1.724 1.752 -0.101 -0.100 -0.102
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.728 1.729 1.808 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.808 1.871 -0.049 1.737 1.745 1.777 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.804 1.862 -0.043 1.764 1.740 1.758 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.735 1.751 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.818 1.861 -0.045 1.776 1.721 1.784 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.044 1.750 1.752 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.755 1.756 1.769 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.042 1.756 1.747 1.762 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.697 1.453 0.009 0.220 0.396 0.265 0.041 0.008 0.021
0.049 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 987 MB
siesta: ==============================
Begin CG move = 125
==============================
outcoor: Atomic coordinates (fractional):
1.00415118 0.65760582 0.38029121 1 1 Zn
0.50459739 0.66028208 0.37693128 1 2 Zn
1.00631665 0.33090890 0.38035094 1 3 Zn
0.49663794 0.32915956 0.37733358 1 4 Zn
1.00563867 0.99479567 0.37684953 1 5 Zn
0.50442554 0.99473582 0.38010724 1 6 Zn
0.68918389 0.63791951 0.39145972 2 7 O
0.18570897 0.65902127 0.38731249 2 8 O
0.68485436 0.35011353 0.39087385 2 9 O
0.19004985 0.32874025 0.38654402 2 10 O
0.68525835 0.99515789 0.39214732 2 11 O
0.18610195 0.99644094 0.38733161 2 12 O
0.23523634 0.16123189 0.35295517 1 13 Zn
0.43361877 0.16020691 0.35214276 2 14 O
0.73580266 0.82848121 0.35902690 1 15 Zn
0.92739000 0.82492947 0.35337126 2 16 O
0.23509429 0.82782848 0.35572220 1 17 Zn
0.43317184 0.82778367 0.35331250 2 18 O
0.73637071 0.49412939 0.34153189 1 19 Zn
0.92764474 0.49382428 0.34972562 2 20 O
0.23490286 0.49520971 0.35271945 1 21 Zn
0.43245756 0.49618575 0.34968159 2 22 O
0.73585454 0.16171940 0.35908835 1 23 Zn
0.92802413 0.16496516 0.35351414 2 24 O
0.49308555 0.16090537 0.28616734 1 25 Zn
0.98567337 0.82819012 0.28659292 1 26 Zn
0.48520096 0.82878811 0.28651255 1 27 Zn
0.98777913 0.49489450 0.28344728 1 28 Zn
0.47537069 0.49486053 0.28301582 1 29 Zn
0.98478250 0.16179384 0.28658607 1 30 Zn
0.17888816 0.16142215 0.28753557 2 31 O
0.68067681 0.82771724 0.29235778 2 32 O
0.18055930 0.82891584 0.28876937 2 33 O
0.67175707 0.49723237 0.28187031 2 34 O
0.18239120 0.49507748 0.28677084 2 35 O
0.68590754 0.16488651 0.29195589 2 36 O
0.23559716 0.99472574 0.25245843 1 37 Zn
0.43238052 0.99541960 0.25291513 2 38 O
0.73497079 0.67134538 0.25180378 1 39 Zn
0.92859695 0.66323151 0.25233536 2 40 O
0.23429278 0.66371553 0.25222283 1 41 Zn
0.42846384 0.66576915 0.25191607 2 42 O
0.73539116 0.32541799 0.25170600 1 43 Zn
0.92893374 0.32716606 0.25225462 2 44 O
0.23491413 0.32672055 0.25207306 1 45 Zn
0.42963218 0.32337548 0.25205681 2 46 O
0.73455504 0.99493659 0.25489441 1 47 Zn
0.92824297 0.99482347 0.25299710 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75880478 0.49141697 0.42835936 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 126
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5585 -92231.5769 -92231.5853 0.0319 -3.5398
Dipole moment in unit cell = 0.0000 0.0000 0.7972 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 2 -92231.5703 -92231.5514 -92231.5598 0.0148 -3.5428
Dipole moment in unit cell = 0.0000 0.0000 0.5791 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 3 -92231.5572 -92231.5673 -92231.5756 0.0178 -3.5397
Dipole moment in unit cell = 0.0000 0.0000 0.4658 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 4 -92231.5574 -92231.5610 -92231.5693 0.0087 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.4211 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 5 -92231.5574 -92231.5598 -92231.5682 0.0070 -3.5349
Dipole moment in unit cell = 0.0000 0.0000 0.4992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 6 -92231.5564 -92231.5559 -92231.5643 0.0018 -3.5409
Dipole moment in unit cell = 0.0000 0.0000 0.4715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000227 Ry/Bohr/e
siesta: 7 -92231.5564 -92231.5559 -92231.5642 0.0019 -3.5402
Dipole moment in unit cell = 0.0000 0.0000 0.4661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 8 -92231.5562 -92231.5556 -92231.5639 0.0006 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.4660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 9 -92231.5562 -92231.5555 -92231.5639 0.0006 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.4653 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: 10 -92231.5563 -92231.5558 -92231.5642 0.0003 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.4723 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5559
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.212067 -4.483606 -0.647907
----------------------------------------
Max 1.381318
Res 0.350463 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.146091 constrained
Stress-tensor-Voigt (kbar): -20.86 -29.22 -13.64 -0.00 -0.55 0.96
(Free)E + p*V (eV/cell) -92191.2622
Target enthalpy (eV/cell) -92231.5642
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.480 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.208 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.214
3 11.259 0.489 0.206 1.978 1.979 1.975 1.976 1.970 0.008
0.005 0.003 0.005 0.008 0.230 0.190 0.238
4 11.207 0.487 0.202 1.977 1.978 1.976 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.374 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.216
15 11.225 0.414 0.205 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.216 0.381 0.221 1.982 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.215
19 11.205 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.218 0.236
21 11.215 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.223
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.189 0.366 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.208 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.411 0.199 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.855 1.651 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.730 1.838 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.078
0.007 0.005 0.004 0.005 0.005
10 6.776 1.885 -0.046 1.706 1.851 1.648 -0.083 -0.134 -0.080
0.007 0.006 0.006 0.006 0.005
11 6.776 1.888 -0.048 1.666 1.872 1.666 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.807 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.806 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.815 1.872 -0.051 1.728 1.730 1.809 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.807 1.871 -0.049 1.737 1.746 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.765 1.740 1.757 -0.102 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.759 1.735 1.751 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.776 1.722 1.782 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.760 1.742 1.760 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.753 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.749 1.753 1.776 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.772 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.454 0.009 0.219 0.397 0.263 0.041 0.007 0.020
0.049 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 47. Mean atomic displacement = 0.0081
* Maximum dynamic memory allocated = 988 MB
siesta: ==============================
Begin CG move = 126
==============================
outcoor: Atomic coordinates (fractional):
1.00442995 0.65772193 0.38021440 1 1 Zn
0.50470850 0.66012327 0.37699149 1 2 Zn
1.00468647 0.33079162 0.38044779 1 3 Zn
0.49670649 0.32914216 0.37724521 1 4 Zn
1.00572792 0.99454704 0.37685636 1 5 Zn
0.50444975 0.99495157 0.38013984 1 6 Zn
0.68952443 0.63811608 0.39150960 2 7 O
0.18615686 0.65918648 0.38730494 2 8 O
0.68480304 0.35050434 0.39094827 2 9 O
0.18757859 0.32866046 0.38633335 2 10 O
0.68514470 0.99501471 0.39202686 2 11 O
0.18629752 0.99637362 0.38734023 2 12 O
0.23512067 0.16134099 0.35301681 1 13 Zn
0.43369711 0.16037871 0.35214755 2 14 O
0.73584197 0.82876393 0.35901307 1 15 Zn
0.92749851 0.82482835 0.35337455 2 16 O
0.23527691 0.82783214 0.35567518 1 17 Zn
0.43300094 0.82782537 0.35331433 2 18 O
0.73606620 0.49459198 0.34156762 1 19 Zn
0.92706048 0.49430391 0.34951210 2 20 O
0.23461960 0.49513592 0.35279026 1 21 Zn
0.43267506 0.49581345 0.34988137 2 22 O
0.73582249 0.16130636 0.35900826 1 23 Zn
0.92759406 0.16402437 0.35330790 2 24 O
0.49304233 0.16090825 0.28615303 1 25 Zn
0.98570585 0.82823366 0.28663389 1 26 Zn
0.48534308 0.82877809 0.28648810 1 27 Zn
0.98799225 0.49501114 0.28344322 1 28 Zn
0.47577123 0.49473859 0.28299937 1 29 Zn
0.98476440 0.16161106 0.28653276 1 30 Zn
0.17904908 0.16125321 0.28745505 2 31 O
0.68055784 0.82777312 0.29237358 2 32 O
0.18071051 0.82884502 0.28880235 2 33 O
0.67168638 0.49744006 0.28183499 2 34 O
0.18251819 0.49507145 0.28671449 2 35 O
0.68579702 0.16510810 0.29185075 2 36 O
0.23545770 0.99464871 0.25248278 1 37 Zn
0.43235492 0.99559455 0.25294399 2 38 O
0.73507465 0.67151996 0.25176105 1 39 Zn
0.92869238 0.66325832 0.25231934 2 40 O
0.23433969 0.66372166 0.25221255 1 41 Zn
0.42856420 0.66563120 0.25190224 2 42 O
0.73545421 0.32578272 0.25169058 1 43 Zn
0.92910387 0.32720559 0.25226515 2 44 O
0.23476339 0.32675508 0.25207754 1 45 Zn
0.42972045 0.32326140 0.25205171 2 46 O
0.73467391 0.99507061 0.25490170 1 47 Zn
0.92832607 0.99467556 0.25296093 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75965714 0.49216935 0.42821549 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 127
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4243 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5609 -92231.5868 -92231.5951 0.0291 -3.5346
Dipole moment in unit cell = 0.0000 0.0000 1.1215 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000541 Ry/Bohr/e
siesta: 2 -92231.5748 -92231.5554 -92231.5637 0.0249 -3.5610
Dipole moment in unit cell = 0.0000 0.0000 0.5694 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 3 -92231.5601 -92231.5804 -92231.5887 0.0227 -3.5386
Dipole moment in unit cell = 0.0000 0.0000 0.5396 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: 4 -92231.5600 -92231.5802 -92231.5885 0.0223 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.4922 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 5 -92231.5600 -92231.5653 -92231.5736 0.0068 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.4650 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e
siesta: 6 -92231.5597 -92231.5604 -92231.5688 0.0014 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.4889 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 7 -92231.5596 -92231.5601 -92231.5684 0.0014 -3.5359
Dipole moment in unit cell = 0.0000 0.0000 0.4893 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 8 -92231.5595 -92231.5593 -92231.5676 0.0004 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.4894 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5593
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.302936 -4.504962 -0.602802
----------------------------------------
Max 1.381681
Res 0.350236 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.076001 constrained
Stress-tensor-Voigt (kbar): -21.03 -29.23 -13.65 0.04 -0.53 0.93
(Free)E + p*V (eV/cell) -92191.1438
Target enthalpy (eV/cell) -92231.5676
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.254 0.481 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.210 0.484 0.207 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.213
3 11.259 0.488 0.206 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.192 0.238
4 11.206 0.485 0.203 1.977 1.977 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.376 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.215
15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.204 0.365 0.270 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.216 0.374 0.224 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.221 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.215 0.396 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.225 0.228
26 11.216 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.214 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.210 0.386 0.219 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.197 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.199 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.731 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.728 1.837 -0.028 1.753 1.733 1.678 -0.102 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.778 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079
0.007 0.006 0.006 0.006 0.005
11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.808 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113
0.008 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.718 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.731 1.809 -0.093 -0.100 -0.115
0.008 0.007 0.005 0.009 0.007
24 6.807 1.871 -0.049 1.738 1.746 1.776 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.044 1.750 1.752 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.749 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.762 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.450 0.009 0.220 0.395 0.266 0.041 0.008 0.021
0.050 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 989 MB
siesta: ==============================
Begin CG move = 127
==============================
outcoor: Atomic coordinates (fractional):
1.00436611 0.65769534 0.38023199 1 1 Zn
0.50468306 0.66015963 0.37697771 1 2 Zn
1.00505977 0.33081848 0.38042561 1 3 Zn
0.49669079 0.32914615 0.37726544 1 4 Zn
1.00570748 0.99460398 0.37685479 1 5 Zn
0.50444421 0.99490216 0.38013238 1 6 Zn
0.68944644 0.63807107 0.39149818 2 7 O
0.18605430 0.65914865 0.38730667 2 8 O
0.68481479 0.35041485 0.39093123 2 9 O
0.18814450 0.32867873 0.38638159 2 10 O
0.68517072 0.99504750 0.39205444 2 11 O
0.18625274 0.99638903 0.38733825 2 12 O
0.23514716 0.16131601 0.35300270 1 13 Zn
0.43367917 0.16033937 0.35214646 2 14 O
0.73583297 0.82869919 0.35901624 1 15 Zn
0.92747366 0.82485151 0.35337379 2 16 O
0.23523509 0.82783131 0.35568595 1 17 Zn
0.43304007 0.82781582 0.35331391 2 18 O
0.73613593 0.49448605 0.34155944 1 19 Zn
0.92719427 0.49419408 0.34956099 2 20 O
0.23468447 0.49515282 0.35277404 1 21 Zn
0.43262525 0.49589871 0.34983562 2 22 O
0.73582983 0.16140094 0.35902660 1 23 Zn
0.92769255 0.16423981 0.35335513 2 24 O
0.49305223 0.16090759 0.28615631 1 25 Zn
0.98569842 0.82822369 0.28662451 1 26 Zn
0.48531054 0.82878039 0.28649370 1 27 Zn
0.98794345 0.49498443 0.28344415 1 28 Zn
0.47567951 0.49476651 0.28300314 1 29 Zn
0.98476854 0.16165291 0.28654497 1 30 Zn
0.17901223 0.16129190 0.28747349 2 31 O
0.68058508 0.82776032 0.29236996 2 32 O
0.18067588 0.82886124 0.28879479 2 33 O
0.67170256 0.49739250 0.28184308 2 34 O
0.18248911 0.49507283 0.28672740 2 35 O
0.68582233 0.16505736 0.29187483 2 36 O
0.23548963 0.99466635 0.25247720 1 37 Zn
0.43236078 0.99555449 0.25293738 2 38 O
0.73505087 0.67147998 0.25177084 1 39 Zn
0.92867053 0.66325218 0.25232301 2 40 O
0.23432895 0.66372026 0.25221490 1 41 Zn
0.42854121 0.66566279 0.25190540 2 42 O
0.73543977 0.32569919 0.25169411 1 43 Zn
0.92906491 0.32719654 0.25226274 2 44 O
0.23479791 0.32674717 0.25207652 1 45 Zn
0.42970023 0.32328752 0.25205288 2 46 O
0.73464669 0.99503992 0.25490003 1 47 Zn
0.92830704 0.99470943 0.25296921 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75946196 0.49199706 0.42824843 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 128
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5027 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5599 -92231.5531 -92231.5614 0.0024 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.2931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000141 Ry/Bohr/e
siesta: 2 -92231.5616 -92231.5598 -92231.5681 0.0064 -3.5307
Dipole moment in unit cell = 0.0000 0.0000 0.4771 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 3 -92231.5599 -92231.5540 -92231.5624 0.0019 -3.5366
Dipole moment in unit cell = 0.0000 0.0000 0.4688 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 4 -92231.5599 -92231.5564 -92231.5647 0.0009 -3.5361
Dipole moment in unit cell = 0.0000 0.0000 0.4860 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 5 -92231.5599 -92231.5577 -92231.5661 0.0008 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.4834 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 6 -92231.5598 -92231.5591 -92231.5674 0.0004 -3.5367
Dipole moment in unit cell = 0.0000 0.0000 0.4858 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5591
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.289693 -4.492434 -0.610718
----------------------------------------
Max 1.381647
Res 0.350176 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.058306 constrained
Stress-tensor-Voigt (kbar): -20.98 -29.23 -13.65 0.03 -0.53 0.94
(Free)E + p*V (eV/cell) -92191.1766
Target enthalpy (eV/cell) -92231.5674
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.481 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.209 0.483 0.207 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.213
3 11.259 0.489 0.206 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.191 0.238
4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.176 0.228
6 11.208 0.467 0.209 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.213 0.375 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.215
15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.215 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.204 0.365 0.269 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.220 0.413 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.214 0.400 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.210 0.387 0.219 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.974 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.198 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.447 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.345 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.729 1.837 -0.028 1.753 1.733 1.678 -0.102 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.778 1.883 -0.046 1.706 1.852 1.649 -0.084 -0.134 -0.080
0.007 0.006 0.006 0.006 0.005
11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.705 1.858 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.808 1.875 -0.050 1.718 1.734 1.800 -0.091 -0.100 -0.113
0.008 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.805 1.874 -0.050 1.718 1.737 1.794 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.780 1.875 -0.050 1.751 1.723 1.749 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.731 1.809 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.007
24 6.807 1.871 -0.049 1.738 1.746 1.776 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.767 -0.102 -0.099 -0.103
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.735 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.044 1.760 1.743 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.789 1.866 -0.043 1.762 1.713 1.764 -0.103 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.749 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.813 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.451 0.009 0.220 0.396 0.266 0.041 0.007 0.021
0.049 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 48. Mean atomic displacement = 0.0063
* Maximum dynamic memory allocated = 990 MB
siesta: ==============================
Begin CG move = 128
==============================
outcoor: Atomic coordinates (fractional):
1.00464631 0.65782393 0.38014606 1 1 Zn
0.50463233 0.66054500 0.37698434 1 2 Zn
1.00512540 0.33040224 0.38019925 1 3 Zn
0.49680157 0.32927032 0.37716540 1 4 Zn
1.00583425 0.99478946 0.37692082 1 5 Zn
0.50413606 0.99477052 0.38015945 1 6 Zn
0.68943826 0.63849344 0.39157193 2 7 O
0.18643167 0.65925936 0.38734523 2 8 O
0.68408570 0.35085991 0.39105037 2 9 O
0.18667071 0.32856168 0.38626691 2 10 O
0.68474710 0.99483703 0.39208433 2 11 O
0.18639048 0.99646121 0.38720574 2 12 O
0.23509471 0.16136126 0.35300812 1 13 Zn
0.43316212 0.16004448 0.35227726 2 14 O
0.73596202 0.82831285 0.35901802 1 15 Zn
0.92735291 0.82498058 0.35335828 2 16 O
0.23496453 0.82794620 0.35571310 1 17 Zn
0.43335242 0.82781049 0.35329404 2 18 O
0.73554932 0.49453219 0.34145250 1 19 Zn
0.92675385 0.49418301 0.34935300 2 20 O
0.23477484 0.49495626 0.35280018 1 21 Zn
0.43211029 0.49610390 0.34990318 2 22 O
0.73565300 0.16172861 0.35909855 1 23 Zn
0.92744425 0.16411316 0.35332913 2 24 O
0.49312198 0.16088286 0.28621097 1 25 Zn
0.98568465 0.82808991 0.28665023 1 26 Zn
0.48502700 0.82898859 0.28644977 1 27 Zn
0.98820160 0.49503939 0.28339220 1 28 Zn
0.47558643 0.49486648 0.28293956 1 29 Zn
0.98481470 0.16170015 0.28653730 1 30 Zn
0.17887582 0.16117254 0.28742130 2 31 O
0.68070642 0.82775605 0.29240498 2 32 O
0.18089258 0.82888196 0.28884260 2 33 O
0.67136179 0.49749213 0.28180586 2 34 O
0.18263237 0.49511791 0.28669182 2 35 O
0.68578561 0.16532671 0.29185235 2 36 O
0.23570688 0.99455617 0.25245446 1 37 Zn
0.43240477 0.99575040 0.25297872 2 38 O
0.73516557 0.67160944 0.25177529 1 39 Zn
0.92866370 0.66367880 0.25228452 2 40 O
0.23446948 0.66382593 0.25219694 1 41 Zn
0.42864822 0.66594549 0.25195395 2 42 O
0.73548170 0.32578145 0.25164569 1 43 Zn
0.92904027 0.32710419 0.25218704 2 44 O
0.23504978 0.32686009 0.25204016 1 45 Zn
0.42975664 0.32326759 0.25205913 2 46 O
0.73460385 0.99514251 0.25489483 1 47 Zn
0.92848630 0.99454443 0.25293624 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76001891 0.49186339 0.42798905 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 129
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2819 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000136 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5630 -92231.6017 -92231.6100 0.0320 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 2.4855 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001198 Ry/Bohr/e
siesta: 2 -92231.6903 -92231.5349 -92231.5432 0.0542 -3.6365
Dipole moment in unit cell = 0.0000 0.0000 0.6216 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 3 -92231.5609 -92231.5941 -92231.6022 0.0265 -3.5417
Dipole moment in unit cell = 0.0000 0.0000 0.6207 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 4 -92231.5609 -92231.5941 -92231.6024 0.0265 -3.5416
Dipole moment in unit cell = 0.0000 0.0000 0.5637 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e
siesta: 5 -92231.5609 -92231.5661 -92231.5744 0.0078 -3.5278
Dipole moment in unit cell = 0.0000 0.0000 0.4212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 6 -92231.5611 -92231.5648 -92231.5731 0.0046 -3.5245
Dipole moment in unit cell = 0.0000 0.0000 0.5176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 7 -92231.5600 -92231.5599 -92231.5682 0.0013 -3.5362
Dipole moment in unit cell = 0.0000 0.0000 0.5030 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: 8 -92231.5600 -92231.5595 -92231.5678 0.0012 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.4873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 9 -92231.5599 -92231.5591 -92231.5674 0.0005 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 10 -92231.5599 -92231.5591 -92231.5674 0.0005 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 11 -92231.5599 -92231.5591 -92231.5675 0.0005 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 12 -92231.5599 -92231.5591 -92231.5675 0.0005 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4870 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5591
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.399720 -4.568331 -0.474383
----------------------------------------
Max 1.382427
Res 0.350487 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.163759 constrained
Stress-tensor-Voigt (kbar): -21.26 -29.20 -13.67 0.04 -0.54 0.85
(Free)E + p*V (eV/cell) -92191.0102
Target enthalpy (eV/cell) -92231.5675
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.256 0.484 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.213
3 11.257 0.483 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.193 0.238
4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.227
6 11.207 0.465 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.175 0.218
13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.216
15 11.223 0.412 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.378 0.223 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.243 0.215
19 11.205 0.367 0.270 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.215 0.373 0.224 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.217
23 11.222 0.416 0.203 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.225 0.228
26 11.215 0.403 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.398 0.212 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.212 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.173 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.838 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.883 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.730 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.780 1.882 -0.046 1.708 1.853 1.650 -0.085 -0.134 -0.079
0.007 0.006 0.006 0.006 0.006
11 6.776 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.886 -0.047 1.705 1.859 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.807 1.875 -0.050 1.717 1.735 1.798 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.718 1.736 1.796 -0.090 -0.100 -0.113
0.008 0.006 0.005 0.008 0.007
20 6.778 1.875 -0.050 1.751 1.723 1.747 -0.101 -0.100 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.756 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.041 1.762 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.103
0.007 0.006 0.006 0.007 0.005
34 6.818 1.861 -0.045 1.778 1.721 1.782 -0.110 -0.093 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101
0.007 0.005 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.749 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.042 1.756 1.747 1.762 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.447 0.009 0.220 0.394 0.268 0.041 0.008 0.022
0.050 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 990 MB
siesta: ==============================
Begin CG move = 129
==============================
outcoor: Atomic coordinates (fractional):
1.00450898 0.65776090 0.38018818 1 1 Zn
0.50465719 0.66035612 0.37698109 1 2 Zn
1.00509324 0.33060625 0.38031020 1 3 Zn
0.49674727 0.32920946 0.37721444 1 4 Zn
1.00577212 0.99469854 0.37688846 1 5 Zn
0.50428709 0.99483505 0.38014618 1 6 Zn
0.68944227 0.63828642 0.39153578 2 7 O
0.18624671 0.65920510 0.38732633 2 8 O
0.68444306 0.35064177 0.39099198 2 9 O
0.18739308 0.32861905 0.38632312 2 10 O
0.68495473 0.99494019 0.39206968 2 11 O
0.18632297 0.99642583 0.38727069 2 12 O
0.23512042 0.16133908 0.35300546 1 13 Zn
0.43341555 0.16018902 0.35221315 2 14 O
0.73589877 0.82850221 0.35901714 1 15 Zn
0.92741209 0.82491732 0.35336588 2 16 O
0.23509714 0.82788989 0.35569979 1 17 Zn
0.43319932 0.82781310 0.35330378 2 18 O
0.73583684 0.49450957 0.34150491 1 19 Zn
0.92696972 0.49418843 0.34945494 2 20 O
0.23473054 0.49505260 0.35278737 1 21 Zn
0.43236269 0.49600333 0.34987007 2 22 O
0.73573967 0.16156801 0.35906328 1 23 Zn
0.92756595 0.16417524 0.35334187 2 24 O
0.49308779 0.16089498 0.28618418 1 25 Zn
0.98569140 0.82815548 0.28663762 1 26 Zn
0.48516597 0.82888654 0.28647130 1 27 Zn
0.98807507 0.49501245 0.28341766 1 28 Zn
0.47563205 0.49481748 0.28297072 1 29 Zn
0.98479207 0.16167700 0.28654106 1 30 Zn
0.17894268 0.16123104 0.28744688 2 31 O
0.68064695 0.82775814 0.29238781 2 32 O
0.18078637 0.82887180 0.28881917 2 33 O
0.67152882 0.49744330 0.28182410 2 34 O
0.18256215 0.49509582 0.28670926 2 35 O
0.68580361 0.16519469 0.29186337 2 36 O
0.23560040 0.99461017 0.25246561 1 37 Zn
0.43238321 0.99565438 0.25295846 2 38 O
0.73510935 0.67154599 0.25177311 1 39 Zn
0.92866705 0.66346970 0.25230338 2 40 O
0.23440060 0.66377413 0.25220575 1 41 Zn
0.42859577 0.66580693 0.25193016 2 42 O
0.73546115 0.32574113 0.25166943 1 43 Zn
0.92905235 0.32714946 0.25222414 2 44 O
0.23492633 0.32680475 0.25205798 1 45 Zn
0.42972899 0.32327736 0.25205607 2 46 O
0.73462485 0.99509223 0.25489738 1 47 Zn
0.92839843 0.99462530 0.25295240 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.75974592 0.49192891 0.42811618 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 130
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5928 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5622 -92231.5387 -92231.5471 0.0305 -3.5362
Dipole moment in unit cell = -0.0000 -0.0000 -0.5426 D
Electric field for dipole correction = 0.000000 0.000000 0.000262 Ry/Bohr/e
siesta: 2 -92231.6050 -92231.5568 -92231.5651 0.0369 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 0.4581 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 3 -92231.5617 -92231.5418 -92231.5504 0.0265 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.4321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: 4 -92231.5616 -92231.5432 -92231.5515 0.0245 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.4880 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 5 -92231.5618 -92231.5582 -92231.5665 0.0038 -3.5410
Dipole moment in unit cell = 0.0000 0.0000 0.4355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: 6 -92231.5617 -92231.5596 -92231.5679 0.0024 -3.5364
Dipole moment in unit cell = 0.0000 0.0000 0.4859 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 7 -92231.5615 -92231.5606 -92231.5690 0.0007 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.4977 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 8 -92231.5615 -92231.5611 -92231.5694 0.0005 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 0.4888 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5612
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.336278 -4.537162 -0.537825
----------------------------------------
Max 1.382076
Res 0.350037 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.061097 constrained
Stress-tensor-Voigt (kbar): -21.13 -29.22 -13.66 0.03 -0.54 0.89
(Free)E + p*V (eV/cell) -92191.0818
Target enthalpy (eV/cell) -92231.5695
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.255 0.482 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.209 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.160 0.213
3 11.259 0.486 0.208 1.978 1.979 1.974 1.976 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.192 0.238
4 11.207 0.485 0.203 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.224 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.227
6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.212 0.374 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.215
15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.205 0.366 0.269 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.221 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.215 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.221
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.209 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.197 0.382 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.756 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.780 1.882 -0.046 1.705 1.855 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.729 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.779 1.883 -0.046 1.707 1.853 1.650 -0.084 -0.134 -0.079
0.007 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.886 -0.047 1.705 1.859 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.807 1.875 -0.050 1.718 1.735 1.799 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.738 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.718 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.779 1.875 -0.050 1.751 1.723 1.748 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.731 1.808 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.784 1.864 -0.042 1.762 1.705 1.767 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.793 1.863 -0.042 1.760 1.734 1.752 -0.100 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.818 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.045 1.760 1.743 1.760 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
38 6.807 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.755 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.694 1.449 0.009 0.220 0.395 0.267 0.041 0.008 0.021
0.050 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 49. Mean atomic displacement = 0.0032
* Maximum dynamic memory allocated = 992 MB
siesta: ==============================
Begin CG move = 130
==============================
outcoor: Atomic coordinates (fractional):
1.00446265 0.65773272 0.38014886 1 1 Zn
0.50466973 0.66037991 0.37698909 1 2 Zn
1.00470104 0.33053688 0.38016891 1 3 Zn
0.49659912 0.32917585 0.37714336 1 4 Zn
1.00561046 0.99480338 0.37689552 1 5 Zn
0.50417412 0.99471688 0.38017380 1 6 Zn
0.68934053 0.63847190 0.39157526 2 7 O
0.18637097 0.65916199 0.38735514 2 8 O
0.68400569 0.35086223 0.39103863 2 9 O
0.18733670 0.32858114 0.38627290 2 10 O
0.68476373 0.99489989 0.39207772 2 11 O
0.18635758 0.99652128 0.38721485 2 12 O
0.23509992 0.16141123 0.35295413 1 13 Zn
0.43308821 0.16018086 0.35230191 2 14 O
0.73586290 0.82847626 0.35902446 1 15 Zn
0.92747451 0.82508281 0.35337553 2 16 O
0.23532874 0.82781899 0.35566143 1 17 Zn
0.43322035 0.82787419 0.35325373 2 18 O
0.73574085 0.49449484 0.34150550 1 19 Zn
0.92674830 0.49413656 0.34935746 2 20 O
0.23470434 0.49502780 0.35279717 1 21 Zn
0.43207221 0.49621703 0.34987015 2 22 O
0.73559664 0.16157921 0.35913392 1 23 Zn
0.92735366 0.16413950 0.35334935 2 24 O
0.49312038 0.16092153 0.28624202 1 25 Zn
0.98578302 0.82823529 0.28665555 1 26 Zn
0.48535790 0.82899960 0.28650964 1 27 Zn
0.98821168 0.49505144 0.28335223 1 28 Zn
0.47542149 0.49492420 0.28297431 1 29 Zn
0.98475477 0.16164228 0.28652395 1 30 Zn
0.17886371 0.16125023 0.28742123 2 31 O
0.68068428 0.82777631 0.29239272 2 32 O
0.18091480 0.82888874 0.28884454 2 33 O
0.67125322 0.49745840 0.28175299 2 34 O
0.18267741 0.49513533 0.28670147 2 35 O
0.68580402 0.16537413 0.29188788 2 36 O
0.23551964 0.99458935 0.25244336 1 37 Zn
0.43244948 0.99579997 0.25296289 2 38 O
0.73510664 0.67162112 0.25178199 1 39 Zn
0.92867888 0.66358962 0.25227766 2 40 O
0.23435783 0.66383602 0.25221105 1 41 Zn
0.42863928 0.66602387 0.25193067 2 42 O
0.73541708 0.32572392 0.25167235 1 43 Zn
0.92901047 0.32715887 0.25218632 2 44 O
0.23498865 0.32679229 0.25204509 1 45 Zn
0.42979619 0.32326377 0.25206690 2 46 O
0.73464487 0.99505179 0.25491791 1 47 Zn
0.92846363 0.99460050 0.25294690 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76013625 0.49180083 0.42795254 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 131
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4083 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5626 -92231.5704 -92231.5787 0.0199 -3.5377
Dipole moment in unit cell = 0.0000 0.0000 1.2047 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 2 -92231.5811 -92231.5577 -92231.5660 0.0286 -3.5533
Dipole moment in unit cell = 0.0000 0.0000 0.5091 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e
siesta: 3 -92231.5621 -92231.5691 -92231.5773 0.0172 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.5031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: 4 -92231.5621 -92231.5691 -92231.5774 0.0171 -3.5381
Dipole moment in unit cell = 0.0000 0.0000 0.4852 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 5 -92231.5620 -92231.5653 -92231.5736 0.0082 -3.5329
Dipole moment in unit cell = 0.0000 0.0000 0.4890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 6 -92231.5619 -92231.5626 -92231.5709 0.0021 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.4927 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 7 -92231.5619 -92231.5623 -92231.5707 0.0014 -3.5363
Dipole moment in unit cell = 0.0000 0.0000 0.4871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 8 -92231.5618 -92231.5618 -92231.5701 0.0002 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 0.4871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5618
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.485550 -4.561352 -0.514605
----------------------------------------
Max 1.382052
Res 0.350016 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.066283 constrained
Stress-tensor-Voigt (kbar): -21.09 -29.24 -13.71 -0.00 -0.55 0.89
(Free)E + p*V (eV/cell) -92191.0605
Target enthalpy (eV/cell) -92231.5701
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.256 0.484 0.208 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.237
2 11.209 0.482 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.213
3 11.259 0.486 0.208 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.192 0.238
4 11.206 0.485 0.204 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.223 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.228
6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.215
15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.206 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.215 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.222 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.216 0.398 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.854 1.649 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.730 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.779 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079
0.007 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.704 1.859 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.807 1.875 -0.050 1.717 1.736 1.799 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.807 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.779 1.875 -0.050 1.751 1.724 1.747 -0.101 -0.100 -0.100
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.808 1.871 -0.049 1.738 1.747 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.756 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101
0.007 0.005 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.043 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.816 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.694 1.447 0.009 0.220 0.393 0.269 0.041 0.008 0.022
0.050 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 992 MB
siesta: ==============================
Begin CG move = 131
==============================
outcoor: Atomic coordinates (fractional):
1.00447709 0.65774150 0.38016112 1 1 Zn
0.50466582 0.66037249 0.37698660 1 2 Zn
1.00482328 0.33055850 0.38021295 1 3 Zn
0.49664529 0.32918633 0.37716551 1 4 Zn
1.00566085 0.99477071 0.37689332 1 5 Zn
0.50420933 0.99475371 0.38016519 1 6 Zn
0.68937224 0.63841409 0.39156295 2 7 O
0.18633224 0.65917543 0.38734616 2 8 O
0.68414200 0.35079352 0.39102409 2 9 O
0.18735427 0.32859296 0.38628855 2 10 O
0.68482326 0.99491245 0.39207522 2 11 O
0.18634679 0.99649153 0.38723225 2 12 O
0.23510631 0.16138875 0.35297013 1 13 Zn
0.43319023 0.16018340 0.35227424 2 14 O
0.73587408 0.82848435 0.35902218 1 15 Zn
0.92745506 0.82503123 0.35337252 2 16 O
0.23525656 0.82784108 0.35567339 1 17 Zn
0.43321379 0.82785515 0.35326933 2 18 O
0.73577077 0.49449943 0.34150531 1 19 Zn
0.92681731 0.49415273 0.34938784 2 20 O
0.23471250 0.49503553 0.35279411 1 21 Zn
0.43216274 0.49615042 0.34987013 2 22 O
0.73564122 0.16157572 0.35911191 1 23 Zn
0.92741982 0.16415064 0.35334702 2 24 O
0.49311022 0.16091325 0.28622399 1 25 Zn
0.98575446 0.82821041 0.28664996 1 26 Zn
0.48529808 0.82896436 0.28649769 1 27 Zn
0.98816910 0.49503929 0.28337262 1 28 Zn
0.47548712 0.49489094 0.28297319 1 29 Zn
0.98476640 0.16165310 0.28652928 1 30 Zn
0.17888832 0.16124425 0.28742922 2 31 O
0.68067264 0.82777065 0.29239119 2 32 O
0.18087477 0.82888346 0.28883663 2 33 O
0.67133911 0.49745370 0.28177515 2 34 O
0.18264149 0.49512302 0.28670389 2 35 O
0.68580389 0.16531820 0.29188024 2 36 O
0.23554481 0.99459584 0.25245029 1 37 Zn
0.43242882 0.99575459 0.25296151 2 38 O
0.73510748 0.67159770 0.25177922 1 39 Zn
0.92867519 0.66355224 0.25228568 2 40 O
0.23437116 0.66381673 0.25220939 1 41 Zn
0.42862572 0.66595625 0.25193051 2 42 O
0.73543081 0.32572929 0.25167144 1 43 Zn
0.92902353 0.32715594 0.25219811 2 44 O
0.23496923 0.32679617 0.25204911 1 45 Zn
0.42977525 0.32326800 0.25206352 2 46 O
0.73463863 0.99506439 0.25491151 1 47 Zn
0.92844331 0.99460823 0.25294861 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76001460 0.49184075 0.42800354 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 132
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5621 -92231.5591 -92231.5675 0.0022 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.2613 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000126 Ry/Bohr/e
siesta: 2 -92231.5644 -92231.5620 -92231.5703 0.0098 -3.5348
Dipole moment in unit cell = 0.0000 0.0000 0.4860 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 3 -92231.5620 -92231.5595 -92231.5679 0.0010 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.4820 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 4 -92231.5620 -92231.5599 -92231.5683 0.0006 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.4890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 5 -92231.5620 -92231.5605 -92231.5689 0.0005 -3.5367
Dipole moment in unit cell = 0.0000 0.0000 0.4900 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5615
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.443478 -4.552057 -0.528775
----------------------------------------
Max 1.381964
Res 0.349922 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.033450 constrained
Stress-tensor-Voigt (kbar): -21.11 -29.24 -13.70 0.01 -0.55 0.89
(Free)E + p*V (eV/cell) -92191.0596
Target enthalpy (eV/cell) -92231.5699
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.255 0.483 0.209 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.231 0.191 0.236
2 11.209 0.483 0.208 1.976 1.979 1.975 1.978 1.974 0.007
0.005 0.002 0.003 0.009 0.238 0.161 0.213
3 11.259 0.486 0.208 1.978 1.979 1.974 1.975 1.969 0.008
0.005 0.003 0.005 0.008 0.230 0.192 0.238
4 11.206 0.485 0.204 1.977 1.978 1.975 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.159 0.213
5 11.223 0.472 0.210 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.228
6 11.207 0.466 0.210 1.980 1.980 1.975 1.980 1.972 0.006
0.004 0.002 0.003 0.008 0.231 0.174 0.218
13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.215
15 11.224 0.413 0.206 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.237 0.226
17 11.214 0.379 0.222 1.982 1.974 1.978 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
19 11.205 0.367 0.269 1.985 1.977 1.963 1.974 1.976 0.003
0.008 0.005 0.006 0.005 0.212 0.217 0.237
21 11.215 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.217
23 11.222 0.415 0.204 1.982 1.976 1.977 1.983 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.236 0.224
25 11.216 0.397 0.214 1.981 1.975 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.226 0.228
26 11.215 0.404 0.206 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.229
27 11.213 0.398 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.004 0.006 0.237 0.225 0.226
28 11.211 0.388 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.231
29 11.190 0.367 0.227 1.982 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.003 0.006 0.237 0.224 0.222
30 11.207 0.397 0.208 1.982 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.227
37 11.210 0.410 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
39 11.202 0.388 0.214 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.226
41 11.204 0.390 0.211 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
43 11.197 0.381 0.217 1.982 1.976 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
45 11.200 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.237 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
49 11.178 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.174 0.336 0.238 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
52 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.174 0.344 0.234 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
61 11.152 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
63 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.229
65 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
67 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.226 0.226 0.229
69 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
76 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.730 1.839 -0.029 1.755 1.735 1.675 -0.104 -0.092 -0.076
0.007 0.006 0.004 0.005 0.005
8 6.779 1.883 -0.046 1.705 1.854 1.650 -0.084 -0.135 -0.078
0.007 0.006 0.006 0.006 0.006
9 6.729 1.837 -0.029 1.754 1.734 1.678 -0.103 -0.091 -0.077
0.007 0.005 0.004 0.005 0.005
10 6.779 1.883 -0.046 1.707 1.853 1.649 -0.084 -0.134 -0.079
0.007 0.006 0.006 0.006 0.006
11 6.777 1.887 -0.048 1.666 1.873 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.886 -0.047 1.704 1.859 1.647 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.807 1.875 -0.050 1.717 1.735 1.799 -0.091 -0.100 -0.113
0.009 0.006 0.006 0.008 0.007
16 6.807 1.871 -0.049 1.737 1.747 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.806 1.874 -0.050 1.719 1.737 1.795 -0.091 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.779 1.875 -0.050 1.751 1.724 1.747 -0.101 -0.100 -0.101
0.007 0.006 0.006 0.008 0.006
22 6.814 1.872 -0.051 1.726 1.732 1.807 -0.094 -0.100 -0.115
0.008 0.007 0.005 0.009 0.006
24 6.808 1.871 -0.049 1.738 1.746 1.775 -0.098 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.803 1.862 -0.043 1.764 1.740 1.757 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.785 1.864 -0.042 1.763 1.705 1.768 -0.102 -0.099 -0.104
0.007 0.005 0.006 0.008 0.005
33 6.794 1.863 -0.042 1.760 1.734 1.752 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.007 0.005
34 6.817 1.861 -0.045 1.777 1.722 1.782 -0.110 -0.094 -0.110
0.008 0.006 0.006 0.008 0.006
35 6.805 1.864 -0.045 1.760 1.743 1.759 -0.102 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.788 1.866 -0.043 1.762 1.713 1.763 -0.103 -0.100 -0.101
0.007 0.005 0.006 0.008 0.005
38 6.806 1.861 -0.043 1.751 1.745 1.767 -0.098 -0.102 -0.107
0.007 0.006 0.006 0.008 0.006
40 6.814 1.860 -0.043 1.754 1.756 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.045 1.750 1.753 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
44 6.816 1.860 -0.044 1.754 1.756 1.768 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.817 1.860 -0.044 1.750 1.752 1.777 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.807 1.861 -0.043 1.756 1.747 1.762 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.836 1.858 -0.046 1.772 1.753 1.783 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.046 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.837 1.858 -0.046 1.773 1.754 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.771 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.819 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.048 1.768 1.778 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.860 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.694 1.447 0.009 0.220 0.394 0.268 0.041 0.008 0.022
0.050 0.057 0.064 0.046 0.068
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 992 MB
outcoor: Relaxed atomic coordinates (fractional):
1.00447709 0.65774150 0.38016112 1 1 Zn
0.50466582 0.66037249 0.37698660 1 2 Zn
1.00482328 0.33055850 0.38021295 1 3 Zn
0.49664529 0.32918633 0.37716551 1 4 Zn
1.00566085 0.99477071 0.37689332 1 5 Zn
0.50420933 0.99475371 0.38016519 1 6 Zn
0.68937224 0.63841409 0.39156295 2 7 O
0.18633224 0.65917543 0.38734616 2 8 O
0.68414200 0.35079352 0.39102409 2 9 O
0.18735427 0.32859296 0.38628855 2 10 O
0.68482326 0.99491245 0.39207522 2 11 O
0.18634679 0.99649153 0.38723225 2 12 O
0.23510631 0.16138875 0.35297013 1 13 Zn
0.43319023 0.16018340 0.35227424 2 14 O
0.73587408 0.82848435 0.35902218 1 15 Zn
0.92745506 0.82503123 0.35337252 2 16 O
0.23525656 0.82784108 0.35567339 1 17 Zn
0.43321379 0.82785515 0.35326933 2 18 O
0.73577077 0.49449943 0.34150531 1 19 Zn
0.92681731 0.49415273 0.34938784 2 20 O
0.23471250 0.49503553 0.35279411 1 21 Zn
0.43216274 0.49615042 0.34987013 2 22 O
0.73564122 0.16157572 0.35911191 1 23 Zn
0.92741982 0.16415064 0.35334702 2 24 O
0.49311022 0.16091325 0.28622399 1 25 Zn
0.98575446 0.82821041 0.28664996 1 26 Zn
0.48529808 0.82896436 0.28649769 1 27 Zn
0.98816910 0.49503929 0.28337262 1 28 Zn
0.47548712 0.49489094 0.28297319 1 29 Zn
0.98476640 0.16165310 0.28652928 1 30 Zn
0.17888832 0.16124425 0.28742922 2 31 O
0.68067264 0.82777065 0.29239119 2 32 O
0.18087477 0.82888346 0.28883663 2 33 O
0.67133911 0.49745370 0.28177515 2 34 O
0.18264149 0.49512302 0.28670389 2 35 O
0.68580389 0.16531820 0.29188024 2 36 O
0.23554481 0.99459584 0.25245029 1 37 Zn
0.43242882 0.99575459 0.25296151 2 38 O
0.73510748 0.67159770 0.25177922 1 39 Zn
0.92867519 0.66355224 0.25228568 2 40 O
0.23437116 0.66381673 0.25220939 1 41 Zn
0.42862572 0.66595625 0.25193051 2 42 O
0.73543081 0.32572929 0.25167144 1 43 Zn
0.92902353 0.32715594 0.25219811 2 44 O
0.23496923 0.32679617 0.25204911 1 45 Zn
0.42977525 0.32326800 0.25206352 2 46 O
0.73463863 0.99506439 0.25491151 1 47 Zn
0.92844331 0.99460823 0.25294861 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.76001460 0.49184075 0.42800354 3 97 Al
coxmol: Writing XMOL coordinates into file pos6.xyz
Writing WFSX for COOP/COHP in pos6.fullBZ.WFSX
siesta: PDOS info:
siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.01 eV 2500
siesta: Program's energy decomposition (eV):
siesta: Ebs = -9304.119799
siesta: Eions = 108323.122126
siesta: Ena = 8948.001216
siesta: Ekin = 89438.227920
siesta: Enl = -66768.392988
siesta: DEna = -174.908732
siesta: DUscf = 40.446668
siesta: DUext = 0.000619
siesta: Exc = -15391.814100
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92231.561990
siesta: Etot = -92231.561524
siesta: FreeEng = -92231.569859
siesta: Final energy (eV):
siesta: Band Struct. = -9304.119799
siesta: Kinetic = 89438.227920
siesta: Hartree = 666709.583859
siesta: Ext. field = 0.000619
siesta: Exch.-corr. = -15391.814100
siesta: Ion-electron =-1412247.177156
siesta: Ion-ion = 579259.617333
siesta: Ekinion = 0.000000
siesta: Total = -92231.561524
siesta: Atomic forces (eV/Ang):
siesta: 1 0.009999 -0.010506 0.006348
siesta: 2 -0.004943 -0.012539 -0.000512
siesta: 3 0.032583 0.018831 0.023619
siesta: 4 -0.022012 0.011612 -0.002554
siesta: 5 0.033450 -0.009680 0.007798
siesta: 6 -0.003304 0.012166 0.002862
siesta: 7 -0.005314 -0.000431 0.005248
siesta: 8 -0.025117 -0.001113 -0.000464
siesta: 9 -0.011439 -0.000199 -0.006013
siesta: 10 0.017303 0.004739 -0.005442
siesta: 11 0.005340 0.005626 -0.000387
siesta: 12 -0.018298 -0.006414 -0.008057
siesta: 13 -0.011047 -0.000638 -0.013157
siesta: 14 0.003394 0.000524 0.002801
siesta: 15 -0.001997 0.016066 0.002639
siesta: 16 0.002903 0.000911 0.004228
siesta: 17 -0.020104 0.002147 0.019184
siesta: 18 -0.004368 -0.003596 -0.010033
siesta: 19 0.004267 0.002818 -0.020460
siesta: 20 -0.002039 0.007597 -0.007945
siesta: 21 -0.015352 0.006100 0.000627
siesta: 22 0.006317 0.001863 -0.007985
siesta: 23 0.011383 -0.013220 -0.011767
siesta: 24 -0.024159 -0.003158 -0.001937
siesta: 25 -0.007003 0.002276 -0.002307
siesta: 26 -0.007864 0.001558 -0.003585
siesta: 27 -0.003524 0.003985 -0.011453
siesta: 28 0.012391 -0.000130 -0.010808
siesta: 29 -0.013688 0.003885 0.007793
siesta: 30 -0.003600 0.004610 -0.001611
siesta: 31 -0.005494 0.006988 -0.007827
siesta: 32 0.007827 0.003958 0.002975
siesta: 33 0.000945 0.001689 -0.001584
siesta: 34 -0.006182 -0.003632 0.008396
siesta: 35 0.004109 0.000067 -0.000614
siesta: 36 0.002604 0.000364 0.020453
siesta: 37 0.006742 0.004370 0.002519
siesta: 38 0.002525 0.002694 0.000566
siesta: 39 -0.004067 -0.009482 -0.004881
siesta: 40 0.002559 -0.004386 0.004683
siesta: 41 0.010937 0.000571 -0.002863
siesta: 42 -0.003845 0.014117 -0.005494
siesta: 43 -0.000728 0.004783 0.000063
siesta: 44 -0.003549 0.004211 0.006479
siesta: 45 -0.006458 -0.006448 0.001842
siesta: 46 0.004182 -0.000153 0.004878
siesta: 47 0.004264 0.006599 -0.001779
siesta: 48 -0.005379 0.004913 0.002785
siesta: 49 -0.233074 -0.142122 0.354725
siesta: 50 -0.221082 -0.094679 0.268490
siesta: 51 -0.230293 -0.091426 0.218630
siesta: 52 -0.209826 -0.178516 0.263776
siesta: 53 -0.235049 -0.181235 0.226229
siesta: 54 -0.285528 -0.141386 0.437881
siesta: 55 0.193480 -0.085372 0.646766
siesta: 56 0.159382 0.032324 0.555755
siesta: 57 0.144356 -0.066778 0.552250
siesta: 58 0.157233 -0.148878 0.514510
siesta: 59 0.158964 -0.061115 0.521217
siesta: 60 0.272292 -0.069648 1.130883
siesta: 61 0.338581 -0.136753 0.120061
siesta: 62 0.080113 -0.076219 0.535570
siesta: 63 0.334735 -0.085155 0.063615
siesta: 64 0.084057 -0.070649 0.566589
siesta: 65 0.338856 -0.129630 0.110489
siesta: 66 0.069341 -0.064815 0.551182
siesta: 67 0.348953 -0.126666 0.135565
siesta: 68 0.066795 -0.071734 0.579646
siesta: 69 0.316615 -0.135017 0.119408
siesta: 70 0.090381 -0.075590 0.603227
siesta: 71 0.348112 -0.177177 0.136117
siesta: 72 0.075004 -0.074478 0.558779
siesta: 73 -0.734318 -0.137737 -1.069512
siesta: 74 -0.716219 -0.129273 -1.080542
siesta: 75 -0.682817 -0.124245 -1.076097
siesta: 76 -0.700728 -0.121951 -1.088494
siesta: 77 -0.708426 -0.125564 -1.096981
siesta: 78 -0.690834 -0.136320 -1.075717
siesta: 79 0.061532 -0.056141 -0.817863
siesta: 80 0.106401 0.041733 -0.869667
siesta: 81 0.061298 -0.061463 -0.819579
siesta: 82 0.062669 -0.072335 -0.786415
siesta: 83 0.063691 -0.063155 -0.809898
siesta: 84 0.017046 0.060930 -0.753450
siesta: 85 1.373972 -0.133896 0.427974
siesta: 86 -0.513848 -0.053223 -0.250726
siesta: 87 1.369834 -0.092537 0.430165
siesta: 88 -0.507147 -0.071695 -0.243506
siesta: 89 1.372091 -0.128023 0.427495
siesta: 90 -0.516673 -0.070305 -0.244920
siesta: 91 1.377446 -0.108864 0.419823
siesta: 92 -0.523472 -0.063401 -0.246953
siesta: 93 1.370527 -0.136874 0.430061
siesta: 94 -0.505584 -0.057657 -0.244356
siesta: 95 1.381964 -0.285908 0.417877
siesta: 96 -0.514472 -0.046053 -0.247953
siesta: 97 0.032002 -0.002295 -0.018169
siesta: ----------------------------------------
siesta: Tot 3.443478 -4.552057 -0.528775
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.013173 0.000003 0.000556
siesta: 0.000003 -0.018251 -0.000342
siesta: 0.000557 -0.000342 -0.008552
siesta: Cell volume = 3040.128000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00014513 0.00014112 Ry/Bohr**3
siesta: 0.01332520 0.01295743 eV/Ang**3
siesta: 21.34954827 20.76030962 kBar
(Free)E+ p_basis*V_orbitals = -92190.412492
(Free)Eharris+ p_basis*V_orbitals = -92190.413946
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.192783
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.490005
Dipole moment in unit cell = 0.0000 0.0000 0.4900 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 992 MB
* Maximum memory occured during init_pulay_arrrays
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 183756.963 183756.963 100.00
timer: Setup 1 0.263 0.263 0.00
timer: bands 1 0.000 0.000 0.00
timer: writewave 2 20.641 41.283 0.02
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 132 1388.366 183264.341 99.73
timer: hsparse 132 0.510 67.286 0.04
timer: overlap 132 0.226 29.787 0.02
timer: IterSCF 1520 117.154 178073.695 96.91
timer: kinefsm 264 0.234 61.766 0.03
timer: nlefsm 264 1.516 400.297 0.22
timer: DHSCF 1653 22.981 37988.060 20.67
timer: DHSCF1 1 0.195 0.195 0.00
timer: DHSCF2 132 11.710 1545.700 0.84
timer: REORD 16798 0.005 79.924 0.04
timer: POISON 1785 0.312 556.387 0.30
timer: DHSCF3 1653 20.707 34228.747 18.63
timer: rhoofd 1653 10.253 16948.198 9.22
timer: cellXC 1653 1.750 2892.742 1.57
timer: vmat 1652 8.247 13624.668 7.41
timer: MolMec 264 0.000 0.000 0.00
timer: diagon 1520 94.815 144118.142 78.43
timer: c-eigval 7600 5.731 43555.033 23.70
timer: c-buildHS 7600 0.033 247.198 0.13
timer: cdiag 15210 6.756 102752.386 55.92
timer: cdiag1 15210 0.420 6390.256 3.48
timer: cdiag2 15210 1.322 20113.820 10.95
timer: cdiag3 15210 4.824 73371.240 39.93
timer: cdiag4 15210 0.189 2871.694 1.56
timer: c-eigvec 7605 7.844 59650.018 32.46
timer: c-buildD 7600 5.388 40947.000 22.28
timer: DHSCF4 132 16.537 2182.888 1.19
timer: dfscf 132 15.443 2038.446 1.11
timer: overfsm 132 0.231 30.473 0.02
timer: pdos 1 441.391 441.391 0.24
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 170039.020 170039.020 100.00
elaps: Setup 1 0.343 0.343 0.00
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 2 10.758 21.517 0.01
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 132 1284.646 169573.271 99.73
elaps: hsparse 132 0.577 76.163 0.04
elaps: overlap 132 0.262 34.568 0.02
elaps: IterSCF 1520 107.657 163638.999 96.24
elaps: kinefsm 264 0.266 70.205 0.04
elaps: nlefsm 264 1.737 458.564 0.27
elaps: DHSCF 1653 26.792 44287.331 26.05
elaps: DHSCF1 1 0.319 0.319 0.00
elaps: DHSCF2 132 13.322 1758.570 1.03
elaps: REORD 16798 0.005 92.283 0.05
elaps: POISON 1785 0.362 645.703 0.38
elaps: DHSCF3 1653 24.189 39984.403 23.51
elaps: rhoofd 1653 12.004 19842.147 11.67
elaps: cellXC 1653 2.044 3378.936 1.99
elaps: vmat 1652 9.611 15877.918 9.34
elaps: MolMec 264 0.000 0.003 0.00
elaps: diagon 1520 81.537 123936.957 72.89
elaps: c-eigval 7600 4.224 32099.063 18.88
elaps: c-buildHS 7600 0.038 288.868 0.17
elaps: cdiag 15210 4.962 75479.280 44.39
elaps: cdiag1 15210 0.157 2394.191 1.41
elaps: cdiag2 15210 0.552 8401.209 4.94
elaps: cdiag3 15210 4.187 63677.211 37.45
elaps: cdiag4 15210 0.066 1001.096 0.59
elaps: c-eigvec 7605 5.777 43935.312 25.84
elaps: c-buildD 7600 6.305 47915.547 28.18
elaps: DHSCF4 132 19.007 2508.903 1.48
elaps: dfscf 132 17.749 2342.863 1.38
elaps: overfsm 132 0.263 34.669 0.02
elaps: pdos 1 433.881 433.881 0.26
elaps: optical 1 0.001 0.001 0.00
>> End of run: 3-SEP-2016 17:48:51